# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855324894189835*${_u_distance} variable latticeconst_converted equal 2.855324894189835*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532489418984 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00029707 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 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 23279.1219411147 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1219411147/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1219411147/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1219411147/(1*1*${_u_distance}) variable V0_metal equal 23279.1219411147/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1219411147*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1219411147 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8158.7872 -8158.7872 -8244.8702 -8244.8702 333.15 333.15 23279.122 23279.122 3949.6888 3949.6888 1000 -8066.9646 -8066.9646 -8147.5701 -8147.5701 311.95143 311.95143 23388.015 23388.015 -138.32837 -138.32837 Loop time of 16.5507 on 1 procs for 1000 steps with 2000 atoms Performance: 5.220 ns/day, 4.597 hours/ns, 60.420 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.239 | 16.239 | 16.239 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090426 | 0.090426 | 0.090426 | 0.0 | 0.55 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.14766 | 0.14766 | 0.14766 | 0.0 | 0.89 Other | | 0.07395 | | | 0.45 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8066.9646 -8066.9646 -8147.5701 -8147.5701 311.95143 311.95143 23388.015 23388.015 -138.32837 -138.32837 2000 -8067.406 -8067.406 -8151.8256 -8151.8256 326.71247 326.71247 23373.839 23373.839 1004.873 1004.873 Loop time of 18.5825 on 1 procs for 1000 steps with 2000 atoms Performance: 4.650 ns/day, 5.162 hours/ns, 53.814 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.185 | 18.185 | 18.185 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13647 | 0.13647 | 0.13647 | 0.0 | 0.73 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.20752 | 0.20752 | 0.20752 | 0.0 | 1.12 Other | | 0.05395 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278974 ave 278974 max 278974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278974 Ave neighs/atom = 139.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8067.406 -8067.406 -8151.8256 -8151.8256 326.71247 326.71247 23373.839 23373.839 1004.873 1004.873 3000 -8067.6418 -8067.6418 -8151.4449 -8151.4449 324.32673 324.32673 23397.412 23397.412 -897.36601 -897.36601 Loop time of 18.1425 on 1 procs for 1000 steps with 2000 atoms Performance: 4.762 ns/day, 5.040 hours/ns, 55.119 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.837 | 17.837 | 17.837 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077095 | 0.077095 | 0.077095 | 0.0 | 0.42 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19399 | 0.19399 | 0.19399 | 0.0 | 1.07 Other | | 0.03411 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278138 ave 278138 max 278138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278138 Ave neighs/atom = 139.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8067.6418 -8067.6418 -8151.4449 -8151.4449 324.32673 324.32673 23397.412 23397.412 -897.36601 -897.36601 4000 -8066.5248 -8066.5248 -8154.0573 -8154.0573 338.75979 338.75979 23352.242 23352.242 2802.4204 2802.4204 Loop time of 18.015 on 1 procs for 1000 steps with 2000 atoms Performance: 4.796 ns/day, 5.004 hours/ns, 55.509 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.596 | 17.596 | 17.596 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056663 | 0.056663 | 0.056663 | 0.0 | 0.31 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.32815 | 0.32815 | 0.32815 | 0.0 | 1.82 Other | | 0.03377 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278210 ave 278210 max 278210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278210 Ave neighs/atom = 139.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8066.5248 -8066.5248 -8154.0573 -8154.0573 338.75979 338.75979 23352.242 23352.242 2802.4204 2802.4204 5000 -8068.1393 -8068.1393 -8155.4632 -8155.4632 337.95232 337.95232 23435.806 23435.806 -3212.1306 -3212.1306 Loop time of 17.5563 on 1 procs for 1000 steps with 2000 atoms Performance: 4.921 ns/day, 4.877 hours/ns, 56.960 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.123 | 17.123 | 17.123 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056128 | 0.056128 | 0.056128 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36316 | 0.36316 | 0.36316 | 0.0 | 2.07 Other | | 0.01383 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278390 ave 278390 max 278390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278390 Ave neighs/atom = 139.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.563244901512, Press = -121.843248175926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8068.1393 -8068.1393 -8155.4632 -8155.4632 337.95232 337.95232 23435.806 23435.806 -3212.1306 -3212.1306 6000 -8065.9119 -8065.9119 -8152.2901 -8152.2901 334.29278 334.29278 23333.199 23333.199 3417.1348 3417.1348 Loop time of 19.1479 on 1 procs for 1000 steps with 2000 atoms Performance: 4.512 ns/day, 5.319 hours/ns, 52.225 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.714 | 18.714 | 18.714 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077042 | 0.077042 | 0.077042 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.3223 | 0.3223 | 0.3223 | 0.0 | 1.68 Other | | 0.03417 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277062 ave 277062 max 277062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277062 Ave neighs/atom = 138.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.358240050033, Press = -16.4268812126111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8065.9119 -8065.9119 -8152.2901 -8152.2901 334.29278 334.29278 23333.199 23333.199 3417.1348 3417.1348 7000 -8064.0722 -8064.0722 -8147.9902 -8147.9902 324.77109 324.77109 23412.578 23412.578 -1428.6263 -1428.6263 Loop time of 18.6946 on 1 procs for 1000 steps with 2000 atoms Performance: 4.622 ns/day, 5.193 hours/ns, 53.491 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.245 | 18.245 | 18.245 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13954 | 0.13954 | 0.13954 | 0.0 | 0.75 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2352 | 0.2352 | 0.2352 | 0.0 | 1.26 Other | | 0.07459 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279148 ave 279148 max 279148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279148 Ave neighs/atom = 139.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.399089244642, Press = 6.38506921285135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8064.0722 -8064.0722 -8147.9902 -8147.9902 324.77109 324.77109 23412.578 23412.578 -1428.6263 -1428.6263 8000 -8068.6474 -8068.6474 -8152.0467 -8152.0467 322.76391 322.76391 23381.95 23381.95 176.64247 176.64247 Loop time of 19.2922 on 1 procs for 1000 steps with 2000 atoms Performance: 4.478 ns/day, 5.359 hours/ns, 51.834 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.792 | 18.792 | 18.792 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089009 | 0.089009 | 0.089009 | 0.0 | 0.46 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.33643 | 0.33643 | 0.33643 | 0.0 | 1.74 Other | | 0.07498 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277930 ave 277930 max 277930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277930 Ave neighs/atom = 138.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.3817478355, Press = 2.92723036337442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8068.6474 -8068.6474 -8152.0467 -8152.0467 322.76391 322.76391 23381.95 23381.95 176.64247 176.64247 9000 -8061.8327 -8061.8327 -8149.3259 -8149.3259 338.6077 338.6077 23409.818 23409.818 -947.09985 -947.09985 Loop time of 16.864 on 1 procs for 1000 steps with 2000 atoms Performance: 5.123 ns/day, 4.684 hours/ns, 59.298 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.42 | 16.42 | 16.42 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15716 | 0.15716 | 0.15716 | 0.0 | 0.93 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24266 | 0.24266 | 0.24266 | 0.0 | 1.44 Other | | 0.04383 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278398 ave 278398 max 278398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278398 Ave neighs/atom = 139.199 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.838088677581, Press = 0.0927615880364884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8061.8327 -8061.8327 -8149.3259 -8149.3259 338.6077 338.6077 23409.818 23409.818 -947.09985 -947.09985 10000 -8068.9398 -8068.9398 -8153.7482 -8153.7482 328.21734 328.21734 23370.917 23370.917 838.83447 838.83447 Loop time of 23.0962 on 1 procs for 1000 steps with 2000 atoms Performance: 3.741 ns/day, 6.416 hours/ns, 43.297 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.553 | 22.553 | 22.553 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11609 | 0.11609 | 0.11609 | 0.0 | 0.50 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.41315 | 0.41315 | 0.41315 | 0.0 | 1.79 Other | | 0.01391 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277796 ave 277796 max 277796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277796 Ave neighs/atom = 138.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.027437489452, Press = -0.919278014639246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8068.9398 -8068.9398 -8153.7482 -8153.7482 328.21734 328.21734 23370.917 23370.917 838.83447 838.83447 11000 -8066.5202 -8066.5202 -8150.4477 -8150.4477 324.80832 324.80832 23433.205 23433.205 -2754.0316 -2754.0316 Loop time of 22.7154 on 1 procs for 1000 steps with 2000 atoms Performance: 3.804 ns/day, 6.310 hours/ns, 44.023 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.17 | 22.17 | 22.17 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10708 | 0.10708 | 0.10708 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39448 | 0.39448 | 0.39448 | 0.0 | 1.74 Other | | 0.04394 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277998 ave 277998 max 277998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277998 Ave neighs/atom = 138.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.893580658738, Press = 4.3219678667205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8066.5202 -8066.5202 -8150.4477 -8150.4477 324.80832 324.80832 23433.205 23433.205 -2754.0316 -2754.0316 12000 -8067.1533 -8067.1533 -8155.6128 -8155.6128 342.3473 342.3473 23356.638 23356.638 1940.402 1940.402 Loop time of 22.7789 on 1 procs for 1000 steps with 2000 atoms Performance: 3.793 ns/day, 6.327 hours/ns, 43.900 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.237 | 22.237 | 22.237 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17674 | 0.17674 | 0.17674 | 0.0 | 0.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33156 | 0.33156 | 0.33156 | 0.0 | 1.46 Other | | 0.03368 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277928 ave 277928 max 277928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277928 Ave neighs/atom = 138.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.99040263797, Press = -0.217303286438917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8067.1533 -8067.1533 -8155.6128 -8155.6128 342.3473 342.3473 23356.638 23356.638 1940.402 1940.402 13000 -8068.5748 -8068.5748 -8154.4005 -8154.4005 332.15425 332.15425 23420.356 23420.356 -2238.846 -2238.846 Loop time of 21.5512 on 1 procs for 1000 steps with 2000 atoms Performance: 4.009 ns/day, 5.986 hours/ns, 46.401 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.008 | 21.008 | 21.008 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12716 | 0.12716 | 0.12716 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.35249 | 0.35249 | 0.35249 | 0.0 | 1.64 Other | | 0.06398 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277868 ave 277868 max 277868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277868 Ave neighs/atom = 138.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.994502249487, Press = 2.53171955663189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8068.5748 -8068.5748 -8154.4005 -8154.4005 332.15425 332.15425 23420.356 23420.356 -2238.846 -2238.846 14000 -8068.0036 -8068.0036 -8154.6593 -8154.6593 335.36646 335.36646 23342.256 23342.256 2763.2366 2763.2366 Loop time of 22.3883 on 1 procs for 1000 steps with 2000 atoms Performance: 3.859 ns/day, 6.219 hours/ns, 44.666 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.938 | 21.938 | 21.938 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13718 | 0.13718 | 0.13718 | 0.0 | 0.61 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.27772 | 0.27772 | 0.27772 | 0.0 | 1.24 Other | | 0.03516 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277600 ave 277600 max 277600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277600 Ave neighs/atom = 138.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.023780443843, Press = 1.03732727161466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8068.0036 -8068.0036 -8154.6593 -8154.6593 335.36646 335.36646 23342.256 23342.256 2763.2366 2763.2366 15000 -8062.9292 -8062.9292 -8149.5444 -8149.5444 335.21005 335.21005 23428.407 23428.407 -2616.7895 -2616.7895 Loop time of 22.4349 on 1 procs for 1000 steps with 2000 atoms Performance: 3.851 ns/day, 6.232 hours/ns, 44.573 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.881 | 21.881 | 21.881 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097014 | 0.097014 | 0.097014 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36308 | 0.36308 | 0.36308 | 0.0 | 1.62 Other | | 0.09382 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278282 ave 278282 max 278282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278282 Ave neighs/atom = 139.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.214429917664, Press = 1.89769622308837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8062.9292 -8062.9292 -8149.5444 -8149.5444 335.21005 335.21005 23428.407 23428.407 -2616.7895 -2616.7895 16000 -8067.8965 -8067.8965 -8154.3935 -8154.3935 334.75206 334.75206 23346.405 23346.405 2907.1832 2907.1832 Loop time of 23.7734 on 1 procs for 1000 steps with 2000 atoms Performance: 3.634 ns/day, 6.604 hours/ns, 42.064 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.14 | 23.14 | 23.14 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18787 | 0.18787 | 0.18787 | 0.0 | 0.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36933 | 0.36933 | 0.36933 | 0.0 | 1.55 Other | | 0.07574 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277914 ave 277914 max 277914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277914 Ave neighs/atom = 138.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.245305887299, Press = -2.29244983597518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8067.8965 -8067.8965 -8154.3935 -8154.3935 334.75206 334.75206 23346.405 23346.405 2907.1832 2907.1832 17000 -8073.092 -8073.092 -8156.8708 -8156.8708 324.23276 324.23276 23407.636 23407.636 -1718.7893 -1718.7893 Loop time of 23.5618 on 1 procs for 1000 steps with 2000 atoms Performance: 3.667 ns/day, 6.545 hours/ns, 42.442 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.15 | 23.15 | 23.15 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061734 | 0.061734 | 0.061734 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31557 | 0.31557 | 0.31557 | 0.0 | 1.34 Other | | 0.03413 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278524 ave 278524 max 278524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278524 Ave neighs/atom = 139.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.144627058784, Press = 4.81963624239143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8073.092 -8073.092 -8156.8708 -8156.8708 324.23276 324.23276 23407.636 23407.636 -1718.7893 -1718.7893 18000 -8066.6426 -8066.6426 -8152.2313 -8152.2313 331.23705 331.23705 23353.098 23353.098 2383.1514 2383.1514 Loop time of 23.1317 on 1 procs for 1000 steps with 2000 atoms Performance: 3.735 ns/day, 6.425 hours/ns, 43.231 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.622 | 22.622 | 22.622 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057561 | 0.057561 | 0.057561 | 0.0 | 0.25 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.4177 | 0.4177 | 0.4177 | 0.0 | 1.81 Other | | 0.03428 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277386 ave 277386 max 277386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277386 Ave neighs/atom = 138.693 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.893841108974, Press = -2.23464737586358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8066.6426 -8066.6426 -8152.2313 -8152.2313 331.23705 331.23705 23353.098 23353.098 2383.1514 2383.1514 19000 -8071.821 -8071.821 -8154.2333 -8154.2333 318.94428 318.94428 23402.617 23402.617 -1460.7239 -1460.7239 Loop time of 22.425 on 1 procs for 1000 steps with 2000 atoms Performance: 3.853 ns/day, 6.229 hours/ns, 44.593 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.039 | 22.039 | 22.039 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1093 | 0.1093 | 0.1093 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2628 | 0.2628 | 0.2628 | 0.0 | 1.17 Other | | 0.01381 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278188 ave 278188 max 278188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278188 Ave neighs/atom = 139.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.66336027907, Press = 2.07201834317559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8071.821 -8071.821 -8154.2333 -8154.2333 318.94428 318.94428 23402.617 23402.617 -1460.7239 -1460.7239 20000 -8066.2374 -8066.2374 -8152.9025 -8152.9025 335.40325 335.40325 23369.286 23369.286 1313.6677 1313.6677 Loop time of 22.1294 on 1 procs for 1000 steps with 2000 atoms Performance: 3.904 ns/day, 6.147 hours/ns, 45.189 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.564 | 21.564 | 21.564 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14847 | 0.14847 | 0.14847 | 0.0 | 0.67 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.40336 | 0.40336 | 0.40336 | 0.0 | 1.82 Other | | 0.01397 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277732 ave 277732 max 277732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277732 Ave neighs/atom = 138.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.541514127751, Press = -0.733321098677058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8066.2374 -8066.2374 -8152.9025 -8152.9025 335.40325 335.40325 23369.286 23369.286 1313.6677 1313.6677 21000 -8062.7595 -8062.7595 -8152.3678 -8152.3678 346.79371 346.79371 23416.835 23416.835 -1489.3128 -1489.3128 Loop time of 21.1018 on 1 procs for 1000 steps with 2000 atoms Performance: 4.094 ns/day, 5.862 hours/ns, 47.389 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.526 | 20.526 | 20.526 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12713 | 0.12713 | 0.12713 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41417 | 0.41417 | 0.41417 | 0.0 | 1.96 Other | | 0.03433 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278080 ave 278080 max 278080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278080 Ave neighs/atom = 139.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.542021927207, Press = 2.8644700031741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8062.7595 -8062.7595 -8152.3678 -8152.3678 346.79371 346.79371 23416.835 23416.835 -1489.3128 -1489.3128 22000 -8069.2058 -8069.2058 -8152.0216 -8152.0216 320.50556 320.50556 23332.429 23332.429 3760.264 3760.264 Loop time of 21.7167 on 1 procs for 1000 steps with 2000 atoms Performance: 3.978 ns/day, 6.032 hours/ns, 46.047 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.177 | 21.177 | 21.177 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.37856 | 0.37856 | 0.37856 | 0.0 | 1.74 Other | | 0.01375 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277526 ave 277526 max 277526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277526 Ave neighs/atom = 138.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.644001582521, Press = -1.96244154888617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8069.2058 -8069.2058 -8152.0216 -8152.0216 320.50556 320.50556 23332.429 23332.429 3760.264 3760.264 23000 -8064.0095 -8064.0095 -8151.0901 -8151.0901 337.01081 337.01081 23451.134 23451.134 -3857.0592 -3857.0592 Loop time of 21.5353 on 1 procs for 1000 steps with 2000 atoms Performance: 4.012 ns/day, 5.982 hours/ns, 46.435 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.944 | 20.944 | 20.944 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1075 | 0.1075 | 0.1075 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.45362 | 0.45362 | 0.45362 | 0.0 | 2.11 Other | | 0.02989 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278744 ave 278744 max 278744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278744 Ave neighs/atom = 139.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.701016914519, Press = 2.81330993720397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8064.0095 -8064.0095 -8151.0901 -8151.0901 337.01081 337.01081 23451.134 23451.134 -3857.0592 -3857.0592 24000 -8070.4478 -8070.4478 -8154.8222 -8154.8222 326.53749 326.53749 23346.017 23346.017 2637.0114 2637.0114 Loop time of 20.754 on 1 procs for 1000 steps with 2000 atoms Performance: 4.163 ns/day, 5.765 hours/ns, 48.183 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.23 | 20.23 | 20.23 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13662 | 0.13662 | 0.13662 | 0.0 | 0.66 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35333 | 0.35333 | 0.35333 | 0.0 | 1.70 Other | | 0.03385 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277372 ave 277372 max 277372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277372 Ave neighs/atom = 138.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.687728047981, Press = -0.24213063823479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8070.4478 -8070.4478 -8154.8222 -8154.8222 326.53749 326.53749 23346.017 23346.017 2637.0114 2637.0114 25000 -8068.8259 -8068.8259 -8157.1235 -8157.1235 341.72096 341.72096 23401.615 23401.615 -963.50995 -963.50995 Loop time of 17.7703 on 1 procs for 1000 steps with 2000 atoms Performance: 4.862 ns/day, 4.936 hours/ns, 56.274 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.407 | 17.407 | 17.407 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10689 | 0.10689 | 0.10689 | 0.0 | 0.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18284 | 0.18284 | 0.18284 | 0.0 | 1.03 Other | | 0.07366 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278304 ave 278304 max 278304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278304 Ave neighs/atom = 139.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.721710705452, Press = 2.50785797255164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8068.8259 -8068.8259 -8157.1235 -8157.1235 341.72096 341.72096 23401.615 23401.615 -963.50995 -963.50995 26000 -8061.8081 -8061.8081 -8151.7755 -8151.7755 348.18329 348.18329 23382.821 23382.821 413.57217 413.57217 Loop time of 19.4524 on 1 procs for 1000 steps with 2000 atoms Performance: 4.442 ns/day, 5.403 hours/ns, 51.407 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.069 | 19.069 | 19.069 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076606 | 0.076606 | 0.076606 | 0.0 | 0.39 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2928 | 0.2928 | 0.2928 | 0.0 | 1.51 Other | | 0.014 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277290 ave 277290 max 277290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277290 Ave neighs/atom = 138.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.770429811267, Press = -0.602550600415442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8061.8081 -8061.8081 -8151.7755 -8151.7755 348.18329 348.18329 23382.821 23382.821 413.57217 413.57217 27000 -8068.6908 -8068.6908 -8154.2935 -8154.2935 331.29118 331.29118 23406.722 23406.722 -1494.5874 -1494.5874 Loop time of 19.4651 on 1 procs for 1000 steps with 2000 atoms Performance: 4.439 ns/day, 5.407 hours/ns, 51.374 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.06 | 19.06 | 19.06 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099823 | 0.099823 | 0.099823 | 0.0 | 0.51 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.25197 | 0.25197 | 0.25197 | 0.0 | 1.29 Other | | 0.05364 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278200 ave 278200 max 278200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278200 Ave neighs/atom = 139.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.843513469564, Press = 1.66982724492103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8068.6908 -8068.6908 -8154.2935 -8154.2935 331.29118 331.29118 23406.722 23406.722 -1494.5874 -1494.5874 28000 -8064.6165 -8064.6165 -8151.2062 -8151.2062 335.11133 335.11133 23358.518 23358.518 2109.7187 2109.7187 Loop time of 20.318 on 1 procs for 1000 steps with 2000 atoms Performance: 4.252 ns/day, 5.644 hours/ns, 49.217 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.787 | 19.787 | 19.787 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097492 | 0.097492 | 0.097492 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35929 | 0.35929 | 0.35929 | 0.0 | 1.77 Other | | 0.0744 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277526 ave 277526 max 277526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277526 Ave neighs/atom = 138.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.922815097545, Press = -1.23975383405096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8064.6165 -8064.6165 -8151.2062 -8151.2062 335.11133 335.11133 23358.518 23358.518 2109.7187 2109.7187 29000 -8065.8622 -8065.8622 -8151.9753 -8151.9753 333.26672 333.26672 23417.065 23417.065 -1971.9042 -1971.9042 Loop time of 19.9193 on 1 procs for 1000 steps with 2000 atoms Performance: 4.338 ns/day, 5.533 hours/ns, 50.203 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.548 | 19.548 | 19.548 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098783 | 0.098783 | 0.098783 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19732 | 0.19732 | 0.19732 | 0.0 | 0.99 Other | | 0.07487 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278598 ave 278598 max 278598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278598 Ave neighs/atom = 139.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.834541882477, Press = 1.80614587432509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8065.8622 -8065.8622 -8151.9753 -8151.9753 333.26672 333.26672 23417.065 23417.065 -1971.9042 -1971.9042 30000 -8065.392 -8065.392 -8150.1905 -8150.1905 328.17913 328.17913 23375.229 23375.229 1377.4176 1377.4176 Loop time of 18.5921 on 1 procs for 1000 steps with 2000 atoms Performance: 4.647 ns/day, 5.164 hours/ns, 53.786 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.211 | 18.211 | 18.211 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10001 | 0.10001 | 0.10001 | 0.0 | 0.54 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.24675 | 0.24675 | 0.24675 | 0.0 | 1.33 Other | | 0.03454 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277692 ave 277692 max 277692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277692 Ave neighs/atom = 138.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.813032224528, Press = -1.64764613007358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8065.392 -8065.392 -8150.1905 -8150.1905 328.17913 328.17913 23375.229 23375.229 1377.4176 1377.4176 31000 -8063.3815 -8063.3815 -8152.0696 -8152.0696 343.23216 343.23216 23449.033 23449.033 -3674.1825 -3674.1825 Loop time of 18.183 on 1 procs for 1000 steps with 2000 atoms Performance: 4.752 ns/day, 5.051 hours/ns, 54.996 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.748 | 17.748 | 17.748 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14033 | 0.14033 | 0.14033 | 0.0 | 0.77 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27652 | 0.27652 | 0.27652 | 0.0 | 1.52 Other | | 0.01806 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278270 ave 278270 max 278270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278270 Ave neighs/atom = 139.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.792417695564, Press = 3.55420604722334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8063.3815 -8063.3815 -8152.0696 -8152.0696 343.23216 343.23216 23449.033 23449.033 -3674.1825 -3674.1825 32000 -8068.3415 -8068.3415 -8155.6444 -8155.6444 337.8713 337.8713 23343.065 23343.065 2714.915 2714.915 Loop time of 18.0608 on 1 procs for 1000 steps with 2000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.369 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.744 | 17.744 | 17.744 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11781 | 0.11781 | 0.11781 | 0.0 | 0.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18439 | 0.18439 | 0.18439 | 0.0 | 1.02 Other | | 0.01426 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277328 ave 277328 max 277328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277328 Ave neighs/atom = 138.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.879690525396, Press = -2.01522267893859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8068.3415 -8068.3415 -8155.6444 -8155.6444 337.8713 337.8713 23343.065 23343.065 2714.915 2714.915 33000 -8062.6171 -8062.6171 -8149.3101 -8149.3101 335.51078 335.51078 23419.216 23419.216 -1589.9208 -1589.9208 Loop time of 19.0102 on 1 procs for 1000 steps with 2000 atoms Performance: 4.545 ns/day, 5.281 hours/ns, 52.603 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.521 | 18.521 | 18.521 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2788 | 0.2788 | 0.2788 | 0.0 | 1.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19593 | 0.19593 | 0.19593 | 0.0 | 1.03 Other | | 0.0146 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278316 ave 278316 max 278316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278316 Ave neighs/atom = 139.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.932158577263, Press = 1.78132302276606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8062.6171 -8062.6171 -8149.3101 -8149.3101 335.51078 335.51078 23419.216 23419.216 -1589.9208 -1589.9208 34000 -8067.4928 -8067.4928 -8153.441 -8153.441 332.62827 332.62827 23369.995 23369.995 1058.5194 1058.5194 Loop time of 17.5433 on 1 procs for 1000 steps with 2000 atoms Performance: 4.925 ns/day, 4.873 hours/ns, 57.002 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.136 | 17.136 | 17.136 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11508 | 0.11508 | 0.11508 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25694 | 0.25694 | 0.25694 | 0.0 | 1.46 Other | | 0.03489 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277938 ave 277938 max 277938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277938 Ave neighs/atom = 138.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.936538846587, Press = 0.11843796279711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8067.4928 -8067.4928 -8153.441 -8153.441 332.62827 332.62827 23369.995 23369.995 1058.5194 1058.5194 35000 -8068.5972 -8068.5972 -8153.5272 -8153.5272 328.68786 328.68786 23417.498 23417.498 -2103.4697 -2103.4697 Loop time of 17.2181 on 1 procs for 1000 steps with 2000 atoms Performance: 5.018 ns/day, 4.783 hours/ns, 58.079 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.813 | 16.813 | 16.813 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10672 | 0.10672 | 0.10672 | 0.0 | 0.62 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.25422 | 0.25422 | 0.25422 | 0.0 | 1.48 Other | | 0.04419 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278028 ave 278028 max 278028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278028 Ave neighs/atom = 139.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.924113251387, Press = -0.124979677138979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8068.5972 -8068.5972 -8153.5272 -8153.5272 328.68786 328.68786 23417.498 23417.498 -2103.4697 -2103.4697 36000 -8063.9992 -8063.9992 -8151.3327 -8151.3327 337.98971 337.98971 23335.914 23335.914 3535.1137 3535.1137 Loop time of 17.8324 on 1 procs for 1000 steps with 2000 atoms Performance: 4.845 ns/day, 4.953 hours/ns, 56.078 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.528 | 17.528 | 17.528 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11535 | 0.11535 | 0.11535 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17561 | 0.17561 | 0.17561 | 0.0 | 0.98 Other | | 0.01377 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277744 ave 277744 max 277744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277744 Ave neighs/atom = 138.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.969199056928, Press = 1.50668885325376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8063.9992 -8063.9992 -8151.3327 -8151.3327 337.98971 337.98971 23335.914 23335.914 3535.1137 3535.1137 37000 -8065.7738 -8065.7738 -8153.0109 -8153.0109 337.61643 337.61643 23444.634 23444.634 -3734.1623 -3734.1623 Loop time of 21.2132 on 1 procs for 1000 steps with 2000 atoms Performance: 4.073 ns/day, 5.893 hours/ns, 47.140 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.71 | 20.71 | 20.71 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13643 | 0.13643 | 0.13643 | 0.0 | 0.64 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.31214 | 0.31214 | 0.31214 | 0.0 | 1.47 Other | | 0.0542 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278838 ave 278838 max 278838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278838 Ave neighs/atom = 139.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.931721479221, Press = -1.21372297599273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8065.7738 -8065.7738 -8153.0109 -8153.0109 337.61643 337.61643 23444.634 23444.634 -3734.1623 -3734.1623 38000 -8069.7093 -8069.7093 -8154.0048 -8154.0048 326.23241 326.23241 23354.223 23354.223 2223.8475 2223.8475 Loop time of 20.2222 on 1 procs for 1000 steps with 2000 atoms Performance: 4.273 ns/day, 5.617 hours/ns, 49.450 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.779 | 19.779 | 19.779 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096071 | 0.096071 | 0.096071 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31354 | 0.31354 | 0.31354 | 0.0 | 1.55 Other | | 0.03394 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277362 ave 277362 max 277362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277362 Ave neighs/atom = 138.681 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.871378406945, Press = 1.16612172683237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8069.7093 -8069.7093 -8154.0048 -8154.0048 326.23241 326.23241 23354.223 23354.223 2223.8475 2223.8475 39000 -8062.5023 -8062.5023 -8151.1172 -8151.1172 342.94884 342.94884 23430.996 23430.996 -2536.4158 -2536.4158 Loop time of 19.5236 on 1 procs for 1000 steps with 2000 atoms Performance: 4.425 ns/day, 5.423 hours/ns, 51.220 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.008 | 19.008 | 19.008 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11785 | 0.11785 | 0.11785 | 0.0 | 0.60 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36446 | 0.36446 | 0.36446 | 0.0 | 1.87 Other | | 0.03351 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278320 ave 278320 max 278320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278320 Ave neighs/atom = 139.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.906128413641, Press = -0.0714107191721303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8062.5023 -8062.5023 -8151.1172 -8151.1172 342.94884 342.94884 23430.996 23430.996 -2536.4158 -2536.4158 40000 -8069.1085 -8069.1085 -8152.8281 -8152.8281 324.00335 324.00335 23355.372 23355.372 2010.1516 2010.1516 Loop time of 18.4436 on 1 procs for 1000 steps with 2000 atoms Performance: 4.685 ns/day, 5.123 hours/ns, 54.219 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.103 | 18.103 | 18.103 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096429 | 0.096429 | 0.096429 | 0.0 | 0.52 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23029 | 0.23029 | 0.23029 | 0.0 | 1.25 Other | | 0.01363 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277496 ave 277496 max 277496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277496 Ave neighs/atom = 138.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.93818107239, Press = 1.03314090726705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8069.1085 -8069.1085 -8152.8281 -8152.8281 324.00335 324.00335 23355.372 23355.372 2010.1516 2010.1516 41000 -8066.2859 -8066.2859 -8152.3643 -8152.3643 333.13199 333.13199 23424.181 23424.181 -2404.7544 -2404.7544 Loop time of 18.1003 on 1 procs for 1000 steps with 2000 atoms Performance: 4.773 ns/day, 5.028 hours/ns, 55.248 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.688 | 17.688 | 17.688 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15694 | 0.15694 | 0.15694 | 0.0 | 0.87 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22236 | 0.22236 | 0.22236 | 0.0 | 1.23 Other | | 0.03325 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278526 ave 278526 max 278526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278526 Ave neighs/atom = 139.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.954225894744, Press = -0.0190239550343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8066.2859 -8066.2859 -8152.3643 -8152.3643 333.13199 333.13199 23424.181 23424.181 -2404.7544 -2404.7544 42000 -8063.7492 -8063.7492 -8150.6005 -8150.6005 336.12326 336.12326 23343.361 23343.361 3488.4381 3488.4381 Loop time of 18.5486 on 1 procs for 1000 steps with 2000 atoms Performance: 4.658 ns/day, 5.152 hours/ns, 53.913 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.267 | 18.267 | 18.267 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096095 | 0.096095 | 0.096095 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17195 | 0.17195 | 0.17195 | 0.0 | 0.93 Other | | 0.01336 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277592 ave 277592 max 277592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277592 Ave neighs/atom = 138.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.927052000969, Press = 1.23302817082734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8063.7492 -8063.7492 -8150.6005 -8150.6005 336.12326 336.12326 23343.361 23343.361 3488.4381 3488.4381 43000 -8068.3745 -8068.3745 -8154.8441 -8154.8441 334.6463 334.6463 23465.895 23465.895 -5465.0666 -5465.0666 Loop time of 18.7463 on 1 procs for 1000 steps with 2000 atoms Performance: 4.609 ns/day, 5.207 hours/ns, 53.344 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.353 | 18.353 | 18.353 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056279 | 0.056279 | 0.056279 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28333 | 0.28333 | 0.28333 | 0.0 | 1.51 Other | | 0.05399 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278680 ave 278680 max 278680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278680 Ave neighs/atom = 139.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.964653040739, Press = 0.400317232163564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8068.3745 -8068.3745 -8154.8441 -8154.8441 334.6463 334.6463 23465.895 23465.895 -5465.0666 -5465.0666 44000 -8063.5315 -8063.5315 -8152.156 -8152.156 342.98594 342.98594 23366.272 23366.272 1727.5968 1727.5968 Loop time of 19.4616 on 1 procs for 1000 steps with 2000 atoms Performance: 4.440 ns/day, 5.406 hours/ns, 51.383 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.917 | 18.917 | 18.917 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13595 | 0.13595 | 0.13595 | 0.0 | 0.70 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.33349 | 0.33349 | 0.33349 | 0.0 | 1.71 Other | | 0.07511 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276962 ave 276962 max 276962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276962 Ave neighs/atom = 138.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.961137773057, Press = 1.33854563082291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8063.5315 -8063.5315 -8152.156 -8152.156 342.98594 342.98594 23366.272 23366.272 1727.5968 1727.5968 45000 -8067.7223 -8067.7223 -8153.4527 -8153.4527 331.78566 331.78566 23412.895 23412.895 -1471.7789 -1471.7789 Loop time of 17.5422 on 1 procs for 1000 steps with 2000 atoms Performance: 4.925 ns/day, 4.873 hours/ns, 57.005 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.24 | 17.24 | 17.24 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075828 | 0.075828 | 0.075828 | 0.0 | 0.43 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.21238 | 0.21238 | 0.21238 | 0.0 | 1.21 Other | | 0.01364 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278314 ave 278314 max 278314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278314 Ave neighs/atom = 139.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.022232957925, Press = 0.573137777504925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8067.7223 -8067.7223 -8153.4527 -8153.4527 331.78566 331.78566 23412.895 23412.895 -1471.7789 -1471.7789 46000 -8062.7354 -8062.7354 -8152.7165 -8152.7165 348.23589 348.23589 23383.53 23383.53 318.03703 318.03703 Loop time of 18.0361 on 1 procs for 1000 steps with 2000 atoms Performance: 4.790 ns/day, 5.010 hours/ns, 55.444 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.633 | 17.633 | 17.633 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096273 | 0.096273 | 0.096273 | 0.0 | 0.53 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.29335 | 0.29335 | 0.29335 | 0.0 | 1.63 Other | | 0.01351 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277654 ave 277654 max 277654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277654 Ave neighs/atom = 138.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.050990390676, Press = 0.447372356376399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8062.7354 -8062.7354 -8152.7165 -8152.7165 348.23589 348.23589 23383.53 23383.53 318.03703 318.03703 47000 -8066.1526 -8066.1526 -8152.5116 -8152.5116 334.21818 334.21818 23401.324 23401.324 -630.69751 -630.69751 Loop time of 18.6369 on 1 procs for 1000 steps with 2000 atoms Performance: 4.636 ns/day, 5.177 hours/ns, 53.657 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.235 | 18.235 | 18.235 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09668 | 0.09668 | 0.09668 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23187 | 0.23187 | 0.23187 | 0.0 | 1.24 Other | | 0.07372 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278230 ave 278230 max 278230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278230 Ave neighs/atom = 139.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.032031725792, Press = 1.02853471625684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8066.1526 -8066.1526 -8152.5116 -8152.5116 334.21818 334.21818 23401.324 23401.324 -630.69751 -630.69751 48000 -8067.1852 -8067.1852 -8152.8956 -8152.8956 331.70822 331.70822 23355.135 23355.135 2325.0725 2325.0725 Loop time of 17.9382 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.983 hours/ns, 55.747 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.554 | 17.554 | 17.554 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077447 | 0.077447 | 0.077447 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27264 | 0.27264 | 0.27264 | 0.0 | 1.52 Other | | 0.03367 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277906 ave 277906 max 277906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277906 Ave neighs/atom = 138.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.028355308071, Press = -0.615724444009953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8067.1852 -8067.1852 -8152.8956 -8152.8956 331.70822 331.70822 23355.135 23355.135 2325.0725 2325.0725 49000 -8064.3793 -8064.3793 -8151.6386 -8151.6386 337.70267 337.70267 23446.588 23446.588 -3631.3028 -3631.3028 Loop time of 17.1959 on 1 procs for 1000 steps with 2000 atoms Performance: 5.024 ns/day, 4.777 hours/ns, 58.154 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.893 | 16.893 | 16.893 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11679 | 0.11679 | 0.11679 | 0.0 | 0.68 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.17256 | 0.17256 | 0.17256 | 0.0 | 1.00 Other | | 0.01363 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278258 ave 278258 max 278258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278258 Ave neighs/atom = 139.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.977308033695, Press = 2.05269137565177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8064.3793 -8064.3793 -8151.6386 -8151.6386 337.70267 337.70267 23446.588 23446.588 -3631.3028 -3631.3028 50000 -8068.1389 -8068.1389 -8154.028 -8154.028 332.3995 332.3995 23359.387 23359.387 2115.1546 2115.1546 Loop time of 18.5795 on 1 procs for 1000 steps with 2000 atoms Performance: 4.650 ns/day, 5.161 hours/ns, 53.823 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.146 | 18.146 | 18.146 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076754 | 0.076754 | 0.076754 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32313 | 0.32313 | 0.32313 | 0.0 | 1.74 Other | | 0.03384 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277434 ave 277434 max 277434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277434 Ave neighs/atom = 138.717 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.99681068537, Press = -0.108889351567383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8068.1389 -8068.1389 -8154.028 -8154.028 332.3995 332.3995 23359.387 23359.387 2115.1546 2115.1546 51000 -8063.4583 -8063.4583 -8149.6598 -8149.6598 333.60863 333.60863 23409.038 23409.038 -950.69338 -950.69338 Loop time of 16.8694 on 1 procs for 1000 steps with 2000 atoms Performance: 5.122 ns/day, 4.686 hours/ns, 59.279 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.458 | 16.458 | 16.458 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11547 | 0.11547 | 0.11547 | 0.0 | 0.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26228 | 0.26228 | 0.26228 | 0.0 | 1.55 Other | | 0.03407 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278162 ave 278162 max 278162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278162 Ave neighs/atom = 139.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.035256325801, Press = 1.24607793845719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8063.4583 -8063.4583 -8149.6598 -8149.6598 333.60863 333.60863 23409.038 23409.038 -950.69338 -950.69338 52000 -8068.6623 -8068.6623 -8155.2587 -8155.2587 335.13709 335.13709 23385.308 23385.308 526.30156 526.30156 Loop time of 17.648 on 1 procs for 1000 steps with 2000 atoms Performance: 4.896 ns/day, 4.902 hours/ns, 56.664 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.364 | 17.364 | 17.364 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055414 | 0.055414 | 0.055414 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21484 | 0.21484 | 0.21484 | 0.0 | 1.22 Other | | 0.01328 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277720 ave 277720 max 277720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277720 Ave neighs/atom = 138.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.071072567834, Press = -0.45467690524104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8068.6623 -8068.6623 -8155.2587 -8155.2587 335.13709 335.13709 23385.308 23385.308 526.30156 526.30156 53000 -8062.66 -8062.66 -8151.0379 -8151.0379 342.03173 342.03173 23389.961 23389.961 413.57185 413.57185 Loop time of 18.8132 on 1 procs for 1000 steps with 2000 atoms Performance: 4.593 ns/day, 5.226 hours/ns, 53.154 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.508 | 18.508 | 18.508 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037444 | 0.037444 | 0.037444 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21335 | 0.21335 | 0.21335 | 0.0 | 1.13 Other | | 0.05475 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277448 ave 277448 max 277448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277448 Ave neighs/atom = 138.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.089326115298, Press = 1.58596558929418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8062.66 -8062.66 -8151.0379 -8151.0379 342.03173 342.03173 23389.961 23389.961 413.57185 413.57185 54000 -8069.0888 -8069.0888 -8152.4269 -8152.4269 322.52706 322.52706 23393.629 23393.629 -268.34729 -268.34729 Loop time of 16.4915 on 1 procs for 1000 steps with 2000 atoms Performance: 5.239 ns/day, 4.581 hours/ns, 60.637 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.159 | 16.159 | 16.159 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096148 | 0.096148 | 0.096148 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22259 | 0.22259 | 0.22259 | 0.0 | 1.35 Other | | 0.01381 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277974 ave 277974 max 277974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277974 Ave neighs/atom = 138.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.086158485681, Press = -2.08657412038912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8069.0888 -8069.0888 -8152.4269 -8152.4269 322.52706 322.52706 23393.629 23393.629 -268.34729 -268.34729 55000 -8067.6998 -8067.6998 -8154.2239 -8154.2239 334.85726 334.85726 23389.44 23389.44 -291.22398 -291.22398 Loop time of 16.3723 on 1 procs for 1000 steps with 2000 atoms Performance: 5.277 ns/day, 4.548 hours/ns, 61.079 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.028 | 16.028 | 16.028 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087711 | 0.087711 | 0.087711 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22295 | 0.22295 | 0.22295 | 0.0 | 1.36 Other | | 0.03364 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277806 ave 277806 max 277806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277806 Ave neighs/atom = 138.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.060140473385, Press = 2.24416423987093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8067.6998 -8067.6998 -8154.2239 -8154.2239 334.85726 334.85726 23389.44 23389.44 -291.22398 -291.22398 56000 -8066.7464 -8066.7464 -8152.7002 -8152.7002 332.65024 332.65024 23403.41 23403.41 -974.22263 -974.22263 Loop time of 16.075 on 1 procs for 1000 steps with 2000 atoms Performance: 5.375 ns/day, 4.465 hours/ns, 62.208 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.667 | 15.667 | 15.667 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13574 | 0.13574 | 0.13574 | 0.0 | 0.84 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.25879 | 0.25879 | 0.25879 | 0.0 | 1.61 Other | | 0.01323 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277652 ave 277652 max 277652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277652 Ave neighs/atom = 138.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.985841466313, Press = -0.541671808452498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8066.7464 -8066.7464 -8152.7002 -8152.7002 332.65024 332.65024 23403.41 23403.41 -974.22263 -974.22263 57000 -8069.6152 -8069.6152 -8153.6325 -8153.6325 325.15565 325.15565 23372.477 23372.477 914.20885 914.20885 Loop time of 16.2155 on 1 procs for 1000 steps with 2000 atoms Performance: 5.328 ns/day, 4.504 hours/ns, 61.669 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.794 | 15.794 | 15.794 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1664 | 0.1664 | 0.1664 | 0.0 | 1.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23126 | 0.23126 | 0.23126 | 0.0 | 1.43 Other | | 0.02387 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277772 ave 277772 max 277772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277772 Ave neighs/atom = 138.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.944057804066, Press = 1.48638219023216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8069.6152 -8069.6152 -8153.6325 -8153.6325 325.15565 325.15565 23372.477 23372.477 914.20885 914.20885 58000 -8065.7507 -8065.7507 -8153.4743 -8153.4743 339.49925 339.49925 23388.999 23388.999 -228.2584 -228.2584 Loop time of 14.7741 on 1 procs for 1000 steps with 2000 atoms Performance: 5.848 ns/day, 4.104 hours/ns, 67.686 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.512 | 14.512 | 14.512 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03547 | 0.03547 | 0.03547 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21251 | 0.21251 | 0.21251 | 0.0 | 1.44 Other | | 0.01402 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278122 ave 278122 max 278122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278122 Ave neighs/atom = 139.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.932816332793, Press = -0.171548441513462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8065.7507 -8065.7507 -8153.4743 -8153.4743 339.49925 339.49925 23388.999 23388.999 -228.2584 -228.2584 59000 -8067.3726 -8067.3726 -8153.1463 -8153.1463 331.95318 331.95318 23387.531 23387.531 210.66271 210.66271 Loop time of 14.126 on 1 procs for 1000 steps with 2000 atoms Performance: 6.116 ns/day, 3.924 hours/ns, 70.791 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.844 | 13.844 | 13.844 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075873 | 0.075873 | 0.075873 | 0.0 | 0.54 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15164 | 0.15164 | 0.15164 | 0.0 | 1.07 Other | | 0.05459 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278090 ave 278090 max 278090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278090 Ave neighs/atom = 139.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.92305805514, Press = 1.14668826672108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8067.3726 -8067.3726 -8153.1463 -8153.1463 331.95318 331.95318 23387.531 23387.531 210.66271 210.66271 60000 -8068.2055 -8068.2055 -8153.3492 -8153.3492 329.51472 329.51472 23379.247 23379.247 707.9473 707.9473 Loop time of 14.0904 on 1 procs for 1000 steps with 2000 atoms Performance: 6.132 ns/day, 3.914 hours/ns, 70.970 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.778 | 13.778 | 13.778 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065913 | 0.065913 | 0.065913 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23206 | 0.23206 | 0.23206 | 0.0 | 1.65 Other | | 0.01389 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277886 ave 277886 max 277886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277886 Ave neighs/atom = 138.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.935574188222, Press = -0.437816789213458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8068.2055 -8068.2055 -8153.3492 -8153.3492 329.51472 329.51472 23379.247 23379.247 707.9473 707.9473 61000 -8062.7029 -8062.7029 -8149.9102 -8149.9102 337.50123 337.50123 23401.459 23401.459 -266.66494 -266.66494 Loop time of 13.9518 on 1 procs for 1000 steps with 2000 atoms Performance: 6.193 ns/day, 3.876 hours/ns, 71.675 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.651 | 13.651 | 13.651 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11586 | 0.11586 | 0.11586 | 0.0 | 0.83 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13178 | 0.13178 | 0.13178 | 0.0 | 0.94 Other | | 0.05353 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277990 ave 277990 max 277990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277990 Ave neighs/atom = 138.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.95832607485, Press = 1.41538511660725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8062.7029 -8062.7029 -8149.9102 -8149.9102 337.50123 337.50123 23401.459 23401.459 -266.66494 -266.66494 62000 -8069.1823 -8069.1823 -8154.8433 -8154.8433 331.51677 331.51677 23381.349 23381.349 308.34085 308.34085 Loop time of 13.153 on 1 procs for 1000 steps with 2000 atoms Performance: 6.569 ns/day, 3.654 hours/ns, 76.028 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.949 | 12.949 | 12.949 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059527 | 0.059527 | 0.059527 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13098 | 0.13098 | 0.13098 | 0.0 | 1.00 Other | | 0.01364 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277868 ave 277868 max 277868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277868 Ave neighs/atom = 138.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.971733164903, Press = -1.41976921858841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8069.1823 -8069.1823 -8154.8433 -8154.8433 331.51677 331.51677 23381.349 23381.349 308.34085 308.34085 63000 -8066.6885 -8066.6885 -8154.8079 -8154.8079 341.03102 341.03102 23393.82 23393.82 -529.27247 -529.27247 Loop time of 13.6328 on 1 procs for 1000 steps with 2000 atoms Performance: 6.338 ns/day, 3.787 hours/ns, 73.353 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.348 | 13.348 | 13.348 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11609 | 0.11609 | 0.11609 | 0.0 | 0.85 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13527 | 0.13527 | 0.13527 | 0.0 | 0.99 Other | | 0.03383 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277818 ave 277818 max 277818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277818 Ave neighs/atom = 138.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.97002625274, Press = 3.01618642710403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8066.6885 -8066.6885 -8154.8079 -8154.8079 341.03102 341.03102 23393.82 23393.82 -529.27247 -529.27247 64000 -8068.5547 -8068.5547 -8153.8489 -8153.8489 330.09746 330.09746 23384.432 23384.432 261.78636 261.78636 Loop time of 12.4584 on 1 procs for 1000 steps with 2000 atoms Performance: 6.935 ns/day, 3.461 hours/ns, 80.267 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.177 | 12.177 | 12.177 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075898 | 0.075898 | 0.075898 | 0.0 | 0.61 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.13173 | 0.13173 | 0.13173 | 0.0 | 1.06 Other | | 0.07364 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277852 ave 277852 max 277852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277852 Ave neighs/atom = 138.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.940685119612, Press = -0.550603130348808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8068.5547 -8068.5547 -8153.8489 -8153.8489 330.09746 330.09746 23384.432 23384.432 261.78636 261.78636 65000 -8071.0873 -8071.0873 -8153.6303 -8153.6303 319.45006 319.45006 23379.969 23379.969 222.08237 222.08237 Loop time of 12.4317 on 1 procs for 1000 steps with 2000 atoms Performance: 6.950 ns/day, 3.453 hours/ns, 80.439 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.191 | 12.191 | 12.191 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055437 | 0.055437 | 0.055437 | 0.0 | 0.45 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17125 | 0.17125 | 0.17125 | 0.0 | 1.38 Other | | 0.0136 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277982 ave 277982 max 277982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277982 Ave neighs/atom = 138.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.93871385006, Press = 1.83334105205143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8071.0873 -8071.0873 -8153.6303 -8153.6303 319.45006 319.45006 23379.969 23379.969 222.08237 222.08237 66000 -8067.5628 -8067.5628 -8153.1023 -8153.1023 331.0469 331.0469 23403.833 23403.833 -855.21195 -855.21195 Loop time of 12.698 on 1 procs for 1000 steps with 2000 atoms Performance: 6.804 ns/day, 3.527 hours/ns, 78.753 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.356 | 12.356 | 12.356 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05568 | 0.05568 | 0.05568 | 0.0 | 0.44 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.25245 | 0.25245 | 0.25245 | 0.0 | 1.99 Other | | 0.03381 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278248 ave 278248 max 278248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278248 Ave neighs/atom = 139.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.871317633106, Press = -0.738399998184815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8067.5628 -8067.5628 -8153.1023 -8153.1023 331.0469 331.0469 23403.833 23403.833 -855.21195 -855.21195 67000 -8069.2391 -8069.2391 -8152.8611 -8152.8611 323.62567 323.62567 23390.499 23390.499 -78.020306 -78.020306 Loop time of 12.7508 on 1 procs for 1000 steps with 2000 atoms Performance: 6.776 ns/day, 3.542 hours/ns, 78.426 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.428 | 12.428 | 12.428 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13691 | 0.13691 | 0.13691 | 0.0 | 1.07 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.17169 | 0.17169 | 0.17169 | 0.0 | 1.35 Other | | 0.01372 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277540 ave 277540 max 277540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277540 Ave neighs/atom = 138.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.855504092721, Press = 1.30722305103108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8069.2391 -8069.2391 -8152.8611 -8152.8611 323.62567 323.62567 23390.499 23390.499 -78.020306 -78.020306 68000 -8065.453 -8065.453 -8152.9291 -8152.9291 338.54152 338.54152 23388.615 23388.615 338.40269 338.40269 Loop time of 12.8049 on 1 procs for 1000 steps with 2000 atoms Performance: 6.747 ns/day, 3.557 hours/ns, 78.095 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.503 | 12.503 | 12.503 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055597 | 0.055597 | 0.055597 | 0.0 | 0.43 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.22246 | 0.22246 | 0.22246 | 0.0 | 1.74 Other | | 0.02358 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278010 ave 278010 max 278010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278010 Ave neighs/atom = 139.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.794787236823, Press = 0.239838803710011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8065.453 -8065.453 -8152.9291 -8152.9291 338.54152 338.54152 23388.615 23388.615 338.40269 338.40269 69000 -8069.1839 -8069.1839 -8154.0144 -8154.0144 328.3027 328.3027 23389.715 23389.715 -152.73335 -152.73335 Loop time of 12.7101 on 1 procs for 1000 steps with 2000 atoms Performance: 6.798 ns/day, 3.531 hours/ns, 78.678 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.428 | 12.428 | 12.428 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095971 | 0.095971 | 0.095971 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17193 | 0.17193 | 0.17193 | 0.0 | 1.35 Other | | 0.0138 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277762 ave 277762 max 277762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277762 Ave neighs/atom = 138.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.794042498389, Press = 0.568645360870648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8069.1839 -8069.1839 -8154.0144 -8154.0144 328.3027 328.3027 23389.715 23389.715 -152.73335 -152.73335 70000 -8066.0554 -8066.0554 -8153.2339 -8153.2339 337.38996 337.38996 23373.344 23373.344 1019.6454 1019.6454 Loop time of 12.4009 on 1 procs for 1000 steps with 2000 atoms Performance: 6.967 ns/day, 3.445 hours/ns, 80.639 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.141 | 12.141 | 12.141 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095125 | 0.095125 | 0.095125 | 0.0 | 0.77 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15124 | 0.15124 | 0.15124 | 0.0 | 1.22 Other | | 0.01337 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277794 ave 277794 max 277794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277794 Ave neighs/atom = 138.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.791415947611, Press = 0.566162397649511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8066.0554 -8066.0554 -8153.2339 -8153.2339 337.38996 337.38996 23373.344 23373.344 1019.6454 1019.6454 71000 -8067.0094 -8067.0094 -8153.4496 -8153.4496 334.53238 334.53238 23411.524 23411.524 -1914.4601 -1914.4601 Loop time of 12.0153 on 1 procs for 1000 steps with 2000 atoms Performance: 7.191 ns/day, 3.338 hours/ns, 83.227 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.713 | 11.713 | 11.713 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095616 | 0.095616 | 0.095616 | 0.0 | 0.80 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19304 | 0.19304 | 0.19304 | 0.0 | 1.61 Other | | 0.01384 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278318 ave 278318 max 278318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278318 Ave neighs/atom = 139.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.799577834686, Press = -0.32763706774465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8067.0094 -8067.0094 -8153.4496 -8153.4496 334.53238 334.53238 23411.524 23411.524 -1914.4601 -1914.4601 72000 -8069.5043 -8069.5043 -8155.4249 -8155.4249 332.52174 332.52174 23357.592 23357.592 1946.0169 1946.0169 Loop time of 12.8408 on 1 procs for 1000 steps with 2000 atoms Performance: 6.729 ns/day, 3.567 hours/ns, 77.877 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.579 | 12.579 | 12.579 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035558 | 0.035558 | 0.035558 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15232 | 0.15232 | 0.15232 | 0.0 | 1.19 Other | | 0.07348 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277488 ave 277488 max 277488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277488 Ave neighs/atom = 138.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.834846738416, Press = 0.721737983733772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8069.5043 -8069.5043 -8155.4249 -8155.4249 332.52174 332.52174 23357.592 23357.592 1946.0169 1946.0169 73000 -8065.842 -8065.842 -8153.3724 -8153.3724 338.75165 338.75165 23419.615 23419.615 -2074.5656 -2074.5656 Loop time of 10.5086 on 1 procs for 1000 steps with 2000 atoms Performance: 8.222 ns/day, 2.919 hours/ns, 95.160 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.303 | 10.303 | 10.303 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056203 | 0.056203 | 0.056203 | 0.0 | 0.53 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.13575 | 0.13575 | 0.13575 | 0.0 | 1.29 Other | | 0.01387 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278050 ave 278050 max 278050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278050 Ave neighs/atom = 139.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.81123081257, Press = 0.0763780886204893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8065.842 -8065.842 -8153.3724 -8153.3724 338.75165 338.75165 23419.615 23419.615 -2074.5656 -2074.5656 74000 -8069.6298 -8069.6298 -8158.3 -8158.3 343.16292 343.16292 23357.257 23357.257 1738.1517 1738.1517 Loop time of 12.2039 on 1 procs for 1000 steps with 2000 atoms Performance: 7.080 ns/day, 3.390 hours/ns, 81.941 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.941 | 11.941 | 11.941 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056117 | 0.056117 | 0.056117 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17262 | 0.17262 | 0.17262 | 0.0 | 1.41 Other | | 0.03372 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277596 ave 277596 max 277596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277596 Ave neighs/atom = 138.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.79435571894, Press = 0.887547395630166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8069.6298 -8069.6298 -8158.3 -8158.3 343.16292 343.16292 23357.257 23357.257 1738.1517 1738.1517 75000 -8068.5903 -8068.5903 -8153.4421 -8153.4421 328.38494 328.38494 23437.251 23437.251 -2935.6608 -2935.6608 Loop time of 11.0728 on 1 procs for 1000 steps with 2000 atoms Performance: 7.803 ns/day, 3.076 hours/ns, 90.311 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.817 | 10.817 | 10.817 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036088 | 0.036088 | 0.036088 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20617 | 0.20617 | 0.20617 | 0.0 | 1.86 Other | | 0.01365 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277992 ave 277992 max 277992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277992 Ave neighs/atom = 138.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.785870290879, Press = -0.313769507462223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8068.5903 -8068.5903 -8153.4421 -8153.4421 328.38494 328.38494 23437.251 23437.251 -2935.6608 -2935.6608 76000 -8067.8562 -8067.8562 -8153.606 -8153.606 331.86057 331.86057 23340.727 23340.727 2891.0712 2891.0712 Loop time of 11.3005 on 1 procs for 1000 steps with 2000 atoms Performance: 7.646 ns/day, 3.139 hours/ns, 88.492 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.081 | 11.081 | 11.081 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072936 | 0.072936 | 0.072936 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13307 | 0.13307 | 0.13307 | 0.0 | 1.18 Other | | 0.01361 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277266 ave 277266 max 277266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277266 Ave neighs/atom = 138.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.724191220503, Press = 1.20208551176515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8067.8562 -8067.8562 -8153.606 -8153.606 331.86057 331.86057 23340.727 23340.727 2891.0712 2891.0712 77000 -8061.6456 -8061.6456 -8150.1775 -8150.1775 342.62759 342.62759 23434.047 23434.047 -2544.9489 -2544.9489 Loop time of 12.9491 on 1 procs for 1000 steps with 2000 atoms Performance: 6.672 ns/day, 3.597 hours/ns, 77.225 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.638 | 12.638 | 12.638 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085902 | 0.085902 | 0.085902 | 0.0 | 0.66 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21171 | 0.21171 | 0.21171 | 0.0 | 1.63 Other | | 0.01393 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278582 ave 278582 max 278582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278582 Ave neighs/atom = 139.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.756355352271, Press = 0.0466000924588387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8061.6456 -8061.6456 -8150.1775 -8150.1775 342.62759 342.62759 23434.047 23434.047 -2544.9489 -2544.9489 78000 -8068.1256 -8068.1256 -8152.9366 -8152.9366 328.22754 328.22754 23372.124 23372.124 1439.5795 1439.5795 Loop time of 14.3771 on 1 procs for 1000 steps with 2000 atoms Performance: 6.010 ns/day, 3.994 hours/ns, 69.555 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.054 | 14.054 | 14.054 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075966 | 0.075966 | 0.075966 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23346 | 0.23346 | 0.23346 | 0.0 | 1.62 Other | | 0.01328 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277622 ave 277622 max 277622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277622 Ave neighs/atom = 138.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.777070966922, Press = 0.681169037140256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8068.1256 -8068.1256 -8152.9366 -8152.9366 328.22754 328.22754 23372.124 23372.124 1439.5795 1439.5795 79000 -8063.1951 -8063.1951 -8149.7584 -8149.7584 335.00908 335.00908 23411.144 23411.144 -1032.744 -1032.744 Loop time of 11.3535 on 1 procs for 1000 steps with 2000 atoms Performance: 7.610 ns/day, 3.154 hours/ns, 88.078 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.077 | 11.077 | 11.077 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094874 | 0.094874 | 0.094874 | 0.0 | 0.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16847 | 0.16847 | 0.16847 | 0.0 | 1.48 Other | | 0.01346 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277994 ave 277994 max 277994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277994 Ave neighs/atom = 138.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.808480899293, Press = 0.389821835319162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8063.1951 -8063.1951 -8149.7584 -8149.7584 335.00908 335.00908 23411.144 23411.144 -1032.744 -1032.744 80000 -8067.2538 -8067.2538 -8154.1953 -8154.1953 336.47272 336.47272 23388.102 23388.102 158.82316 158.82316 Loop time of 12.3934 on 1 procs for 1000 steps with 2000 atoms Performance: 6.971 ns/day, 3.443 hours/ns, 80.688 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.077 | 12.077 | 12.077 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05431 | 0.05431 | 0.05431 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24886 | 0.24886 | 0.24886 | 0.0 | 2.01 Other | | 0.0132 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277952 ave 277952 max 277952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277952 Ave neighs/atom = 138.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.814015624677, Press = 0.494162609747686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8067.2538 -8067.2538 -8154.1953 -8154.1953 336.47272 336.47272 23388.102 23388.102 158.82316 158.82316 81000 -8068.2278 -8068.2278 -8153.3786 -8153.3786 329.5426 329.5426 23403.724 23403.724 -907.2629 -907.2629 Loop time of 12.2998 on 1 procs for 1000 steps with 2000 atoms Performance: 7.025 ns/day, 3.417 hours/ns, 81.302 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.045 | 12.045 | 12.045 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054346 | 0.054346 | 0.054346 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18778 | 0.18778 | 0.18778 | 0.0 | 1.53 Other | | 0.01291 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277822 ave 277822 max 277822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277822 Ave neighs/atom = 138.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.821193159536, Press = 0.187244385720688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8068.2278 -8068.2278 -8153.3786 -8153.3786 329.5426 329.5426 23403.724 23403.724 -907.2629 -907.2629 82000 -8065.6632 -8065.6632 -8152.1959 -8152.1959 334.89055 334.89055 23357.815 23357.815 2085.4348 2085.4348 Loop time of 11.937 on 1 procs for 1000 steps with 2000 atoms Performance: 7.238 ns/day, 3.316 hours/ns, 83.773 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.661 | 11.661 | 11.661 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094013 | 0.094013 | 0.094013 | 0.0 | 0.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16872 | 0.16872 | 0.16872 | 0.0 | 1.41 Other | | 0.01284 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277700 ave 277700 max 277700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277700 Ave neighs/atom = 138.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.807403754422, Press = 0.605748713952156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8065.6632 -8065.6632 -8152.1959 -8152.1959 334.89055 334.89055 23357.815 23357.815 2085.4348 2085.4348 83000 -8070.6461 -8070.6461 -8154.5476 -8154.5476 324.7073 324.7073 23408.134 23408.134 -1771.5344 -1771.5344 Loop time of 11.869 on 1 procs for 1000 steps with 2000 atoms Performance: 7.279 ns/day, 3.297 hours/ns, 84.253 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.592 | 11.592 | 11.592 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074883 | 0.074883 | 0.074883 | 0.0 | 0.63 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1693 | 0.1693 | 0.1693 | 0.0 | 1.43 Other | | 0.03315 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278628 ave 278628 max 278628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278628 Ave neighs/atom = 139.314 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.798536994164, Press = -0.438454583598546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8070.6461 -8070.6461 -8154.5476 -8154.5476 324.7073 324.7073 23408.134 23408.134 -1771.5344 -1771.5344 84000 -8066.1476 -8066.1476 -8151.3086 -8151.3086 329.58172 329.58172 23350.24 23350.24 2738.9075 2738.9075 Loop time of 12.5913 on 1 procs for 1000 steps with 2000 atoms Performance: 6.862 ns/day, 3.498 hours/ns, 79.420 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.373 | 12.373 | 12.373 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074559 | 0.074559 | 0.074559 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13039 | 0.13039 | 0.13039 | 0.0 | 1.04 Other | | 0.01312 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277826 ave 277826 max 277826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277826 Ave neighs/atom = 138.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.780073280777, Press = 1.07488238121387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8066.1476 -8066.1476 -8151.3086 -8151.3086 329.58172 329.58172 23350.24 23350.24 2738.9075 2738.9075 85000 -8068.7019 -8068.7019 -8153.2344 -8153.2344 327.14963 327.14963 23438.92 23438.92 -3541.1607 -3541.1607 Loop time of 10.8924 on 1 procs for 1000 steps with 2000 atoms Performance: 7.932 ns/day, 3.026 hours/ns, 91.807 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.737 | 10.737 | 10.737 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034329 | 0.034329 | 0.034329 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10813 | 0.10813 | 0.10813 | 0.0 | 0.99 Other | | 0.01301 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278344 ave 278344 max 278344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278344 Ave neighs/atom = 139.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.809761206917, Press = -0.671014617721229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8068.7019 -8068.7019 -8153.2344 -8153.2344 327.14963 327.14963 23438.92 23438.92 -3541.1607 -3541.1607 86000 -8065.7016 -8065.7016 -8152.9947 -8152.9947 337.8335 337.8335 23349.266 23349.266 2442.6104 2442.6104 Loop time of 9.95989 on 1 procs for 1000 steps with 2000 atoms Performance: 8.675 ns/day, 2.767 hours/ns, 100.403 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.745 | 9.745 | 9.745 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034147 | 0.034147 | 0.034147 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14785 | 0.14785 | 0.14785 | 0.0 | 1.48 Other | | 0.03286 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277348 ave 277348 max 277348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277348 Ave neighs/atom = 138.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.799561447348, Press = 0.556058210699341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8065.7016 -8065.7016 -8152.9947 -8152.9947 337.8335 337.8335 23349.266 23349.266 2442.6104 2442.6104 87000 -8070.5905 -8070.5905 -8153.892 -8153.892 322.38537 322.38537 23398.16 23398.16 -743.09265 -743.09265 Loop time of 10.4714 on 1 procs for 1000 steps with 2000 atoms Performance: 8.251 ns/day, 2.909 hours/ns, 95.498 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.157 | 10.157 | 10.157 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072013 | 0.072013 | 0.072013 | 0.0 | 0.69 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20971 | 0.20971 | 0.20971 | 0.0 | 2.00 Other | | 0.03298 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278602 ave 278602 max 278602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278602 Ave neighs/atom = 139.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.793659081845, Press = 0.364920106522915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8070.5905 -8070.5905 -8153.892 -8153.892 322.38537 322.38537 23398.16 23398.16 -743.09265 -743.09265 88000 -8065.8353 -8065.8353 -8153.0856 -8153.0856 337.66749 337.66749 23373.811 23373.811 930.90129 930.90129 Loop time of 10.367 on 1 procs for 1000 steps with 2000 atoms Performance: 8.334 ns/day, 2.880 hours/ns, 96.460 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.181 | 10.181 | 10.181 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044337 | 0.044337 | 0.044337 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.109 | 0.109 | 0.109 | 0.0 | 1.05 Other | | 0.03281 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277822 ave 277822 max 277822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277822 Ave neighs/atom = 138.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.777710039207, Press = 0.328657944531754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8065.8353 -8065.8353 -8153.0856 -8153.0856 337.66749 337.66749 23373.811 23373.811 930.90129 930.90129 89000 -8062.8929 -8062.8929 -8151.1935 -8151.1935 341.73242 341.73242 23441.628 23441.628 -3363.4782 -3363.4782 Loop time of 9.55297 on 1 procs for 1000 steps with 2000 atoms Performance: 9.044 ns/day, 2.654 hours/ns, 104.679 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3782 | 9.3782 | 9.3782 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033948 | 0.033948 | 0.033948 | 0.0 | 0.36 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12778 | 0.12778 | 0.12778 | 0.0 | 1.34 Other | | 0.013 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278080 ave 278080 max 278080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278080 Ave neighs/atom = 139.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.779101010365, Press = 0.579509839235534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8062.8929 -8062.8929 -8151.1935 -8151.1935 341.73242 341.73242 23441.628 23441.628 -3363.4782 -3363.4782 90000 -8068.6558 -8068.6558 -8153.0188 -8153.0188 326.49348 326.49348 23314.836 23314.836 4804.1719 4804.1719 Loop time of 10.7263 on 1 procs for 1000 steps with 2000 atoms Performance: 8.055 ns/day, 2.980 hours/ns, 93.229 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.471 | 10.471 | 10.471 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054241 | 0.054241 | 0.054241 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18833 | 0.18833 | 0.18833 | 0.0 | 1.76 Other | | 0.01283 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277552 ave 277552 max 277552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277552 Ave neighs/atom = 138.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.798342554776, Press = 0.321412726840391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8068.6558 -8068.6558 -8153.0188 -8153.0188 326.49348 326.49348 23314.836 23314.836 4804.1719 4804.1719 91000 -8063.9039 -8063.9039 -8152.9644 -8152.9644 344.6733 344.6733 23444.852 23444.852 -3733.7071 -3733.7071 Loop time of 10.633 on 1 procs for 1000 steps with 2000 atoms Performance: 8.126 ns/day, 2.954 hours/ns, 94.047 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.497 | 10.497 | 10.497 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034515 | 0.034515 | 0.034515 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088125 | 0.088125 | 0.088125 | 0.0 | 0.83 Other | | 0.01321 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278846 ave 278846 max 278846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278846 Ave neighs/atom = 139.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.81886092246, Press = 0.370549242938933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8063.9039 -8063.9039 -8152.9644 -8152.9644 344.6733 344.6733 23444.852 23444.852 -3733.7071 -3733.7071 92000 -8067.3226 -8067.3226 -8153.9556 -8153.9556 335.27847 335.27847 23365.379 23365.379 1526.4859 1526.4859 Loop time of 10.3111 on 1 procs for 1000 steps with 2000 atoms Performance: 8.379 ns/day, 2.864 hours/ns, 96.982 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.073 | 10.073 | 10.073 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055572 | 0.055572 | 0.055572 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16897 | 0.16897 | 0.16897 | 0.0 | 1.64 Other | | 0.01358 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277344 ave 277344 max 277344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277344 Ave neighs/atom = 138.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.793957668485, Press = 0.604523158517269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8067.3226 -8067.3226 -8153.9556 -8153.9556 335.27847 335.27847 23365.379 23365.379 1526.4859 1526.4859 93000 -8066.3629 -8066.3629 -8151.8559 -8151.8559 330.86658 330.86658 23411.218 23411.218 -1313.1477 -1313.1477 Loop time of 7.93168 on 1 procs for 1000 steps with 2000 atoms Performance: 10.893 ns/day, 2.203 hours/ns, 126.077 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7716 | 7.7716 | 7.7716 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035408 | 0.035408 | 0.035408 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10974 | 0.10974 | 0.10974 | 0.0 | 1.38 Other | | 0.01495 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278324 ave 278324 max 278324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278324 Ave neighs/atom = 139.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.768211972002, Press = 0.196429497940895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8066.3629 -8066.3629 -8151.8559 -8151.8559 330.86658 330.86658 23411.218 23411.218 -1313.1477 -1313.1477 94000 -8063.4865 -8063.4865 -8151.8499 -8151.8499 341.97525 341.97525 23359.921 23359.921 2175.6516 2175.6516 Loop time of 10.7007 on 1 procs for 1000 steps with 2000 atoms Performance: 8.074 ns/day, 2.972 hours/ns, 93.452 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.485 | 10.485 | 10.485 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054229 | 0.054229 | 0.054229 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14865 | 0.14865 | 0.14865 | 0.0 | 1.39 Other | | 0.01298 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277694 ave 277694 max 277694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277694 Ave neighs/atom = 138.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.755690382565, Press = 0.37802176191044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8063.4865 -8063.4865 -8151.8499 -8151.8499 341.97525 341.97525 23359.921 23359.921 2175.6516 2175.6516 95000 -8067.7233 -8067.7233 -8153.1589 -8153.1589 330.64455 330.64455 23460.874 23460.874 -4835.5313 -4835.5313 Loop time of 10.5804 on 1 procs for 1000 steps with 2000 atoms Performance: 8.166 ns/day, 2.939 hours/ns, 94.514 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.413 | 10.413 | 10.413 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03469 | 0.03469 | 0.03469 | 0.0 | 0.33 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.11849 | 0.11849 | 0.11849 | 0.0 | 1.12 Other | | 0.01371 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278242 ave 278242 max 278242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278242 Ave neighs/atom = 139.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.781459426647, Press = 0.38620535300383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8067.7233 -8067.7233 -8153.1589 -8153.1589 330.64455 330.64455 23460.874 23460.874 -4835.5313 -4835.5313 96000 -8062.6374 -8062.6374 -8150.4766 -8150.4766 339.94685 339.94685 23342.46 23342.46 3541.1029 3541.1029 Loop time of 9.79767 on 1 procs for 1000 steps with 2000 atoms Performance: 8.818 ns/day, 2.722 hours/ns, 102.065 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6211 | 9.6211 | 9.6211 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074989 | 0.074989 | 0.074989 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08822 | 0.08822 | 0.08822 | 0.0 | 0.90 Other | | 0.01335 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277080 ave 277080 max 277080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277080 Ave neighs/atom = 138.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.793178486412, Press = 0.364559863154991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8062.6374 -8062.6374 -8150.4766 -8150.4766 339.94685 339.94685 23342.46 23342.46 3541.1029 3541.1029 97000 -8066.1913 -8066.1913 -8154.3374 -8154.3374 341.13442 341.13442 23414.519 23414.519 -1956.8516 -1956.8516 Loop time of 10.3881 on 1 procs for 1000 steps with 2000 atoms Performance: 8.317 ns/day, 2.886 hours/ns, 96.264 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.112 | 10.112 | 10.112 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054205 | 0.054205 | 0.054205 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18846 | 0.18846 | 0.18846 | 0.0 | 1.81 Other | | 0.03308 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278656 ave 278656 max 278656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278656 Ave neighs/atom = 139.328 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.798153344686, Press = 0.125525455968559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8066.1913 -8066.1913 -8154.3374 -8154.3374 341.13442 341.13442 23414.519 23414.519 -1956.8516 -1956.8516 98000 -8068.5278 -8068.5278 -8154.2316 -8154.2316 331.68273 331.68273 23366.585 23366.585 1610.6064 1610.6064 Loop time of 9.14788 on 1 procs for 1000 steps with 2000 atoms Performance: 9.445 ns/day, 2.541 hours/ns, 109.315 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9125 | 8.9125 | 8.9125 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054415 | 0.054415 | 0.054415 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16784 | 0.16784 | 0.16784 | 0.0 | 1.83 Other | | 0.01308 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277680 ave 277680 max 277680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277680 Ave neighs/atom = 138.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.781485240122, Press = 0.809850174813724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8068.5278 -8068.5278 -8154.2316 -8154.2316 331.68273 331.68273 23366.585 23366.585 1610.6064 1610.6064 99000 -8064.0321 -8064.0321 -8151.1627 -8151.1627 337.2045 337.2045 23406.793 23406.793 -1112.0245 -1112.0245 Loop time of 8.85845 on 1 procs for 1000 steps with 2000 atoms Performance: 9.753 ns/day, 2.461 hours/ns, 112.887 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6226 | 8.6226 | 8.6226 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074726 | 0.074726 | 0.074726 | 0.0 | 0.84 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12806 | 0.12806 | 0.12806 | 0.0 | 1.45 Other | | 0.03302 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278256 ave 278256 max 278256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278256 Ave neighs/atom = 139.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.778786389239, Press = -0.102965457585184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8064.0321 -8064.0321 -8151.1627 -8151.1627 337.2045 337.2045 23406.793 23406.793 -1112.0245 -1112.0245 100000 -8068.3987 -8068.3987 -8155.664 -8155.664 337.72578 337.72578 23377.869 23377.869 319.25121 319.25121 Loop time of 9.6563 on 1 procs for 1000 steps with 2000 atoms Performance: 8.948 ns/day, 2.682 hours/ns, 103.559 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5219 | 9.5219 | 9.5219 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033835 | 0.033835 | 0.033835 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087995 | 0.087995 | 0.087995 | 0.0 | 0.91 Other | | 0.01253 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277854 ave 277854 max 277854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277854 Ave neighs/atom = 138.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.791563746187, Press = 1.23607428585974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8068.3987 -8068.3987 -8155.664 -8155.664 337.72578 337.72578 23377.869 23377.869 319.25121 319.25121 101000 -8064.4487 -8064.4487 -8150.3442 -8150.3442 332.42469 332.42469 23395.501 23395.501 -460.01637 -460.01637 Loop time of 11.623 on 1 procs for 1000 steps with 2000 atoms Performance: 7.434 ns/day, 3.229 hours/ns, 86.036 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.289 | 11.289 | 11.289 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094067 | 0.094067 | 0.094067 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2272 | 0.2272 | 0.2272 | 0.0 | 1.95 Other | | 0.01284 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277960 ave 277960 max 277960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277960 Ave neighs/atom = 138.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.807113673249, Press = -0.707784546308396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8064.4487 -8064.4487 -8150.3442 -8150.3442 332.42469 332.42469 23395.501 23395.501 -460.01637 -460.01637 102000 -8069.236 -8069.236 -8154.7853 -8154.7853 331.08474 331.08474 23379.459 23379.459 -16.754316 -16.754316 Loop time of 10.9458 on 1 procs for 1000 steps with 2000 atoms Performance: 7.893 ns/day, 3.040 hours/ns, 91.359 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.691 | 10.691 | 10.691 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033349 | 0.033349 | 0.033349 | 0.0 | 0.30 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.16811 | 0.16811 | 0.16811 | 0.0 | 1.54 Other | | 0.05278 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278052 ave 278052 max 278052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278052 Ave neighs/atom = 139.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.802550806795, Press = 1.47343873608234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8069.236 -8069.236 -8154.7853 -8154.7853 331.08474 331.08474 23379.459 23379.459 -16.754316 -16.754316 103000 -8063.9141 -8063.9141 -8152.9412 -8152.9412 344.54385 344.54385 23389.065 23389.065 14.169334 14.169334 Loop time of 10.72 on 1 procs for 1000 steps with 2000 atoms Performance: 8.060 ns/day, 2.978 hours/ns, 93.283 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.49 | 10.49 | 10.49 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034386 | 0.034386 | 0.034386 | 0.0 | 0.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14283 | 0.14283 | 0.14283 | 0.0 | 1.33 Other | | 0.0529 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277976 ave 277976 max 277976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277976 Ave neighs/atom = 138.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.829252967206, Press = -0.401354690354986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8063.9141 -8063.9141 -8152.9412 -8152.9412 344.54385 344.54385 23389.065 23389.065 14.169334 14.169334 104000 -8067.6576 -8067.6576 -8155.1338 -8155.1338 338.54196 338.54196 23382.595 23382.595 -53.989951 -53.989951 Loop time of 11.2001 on 1 procs for 1000 steps with 2000 atoms Performance: 7.714 ns/day, 3.111 hours/ns, 89.285 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.927 | 10.927 | 10.927 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053578 | 0.053578 | 0.053578 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16665 | 0.16665 | 0.16665 | 0.0 | 1.49 Other | | 0.05295 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278058 ave 278058 max 278058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278058 Ave neighs/atom = 139.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.833696575514, Press = 1.15485664281802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8067.6576 -8067.6576 -8155.1338 -8155.1338 338.54196 338.54196 23382.595 23382.595 -53.989951 -53.989951 105000 -8064.3246 -8064.3246 -8150.5309 -8150.5309 333.62758 333.62758 23401.868 23401.868 -909.07415 -909.07415 Loop time of 11.2432 on 1 procs for 1000 steps with 2000 atoms Performance: 7.685 ns/day, 3.123 hours/ns, 88.943 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094019 | 0.094019 | 0.094019 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16855 | 0.16855 | 0.16855 | 0.0 | 1.50 Other | | 0.03283 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277876 ave 277876 max 277876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277876 Ave neighs/atom = 138.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.858120163839, Press = -0.376865993959801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8064.3246 -8064.3246 -8150.5309 -8150.5309 333.62758 333.62758 23401.868 23401.868 -909.07415 -909.07415 106000 -8068.4373 -8068.4373 -8154.9106 -8154.9106 334.6604 334.6604 23368.667 23368.667 780.90682 780.90682 Loop time of 12.1471 on 1 procs for 1000 steps with 2000 atoms Performance: 7.113 ns/day, 3.374 hours/ns, 82.324 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.963 | 11.963 | 11.963 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034111 | 0.034111 | 0.034111 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13741 | 0.13741 | 0.13741 | 0.0 | 1.13 Other | | 0.01283 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278104 ave 278104 max 278104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278104 Ave neighs/atom = 139.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.852888849305, Press = 0.853147192043503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8068.4373 -8068.4373 -8154.9106 -8154.9106 334.6604 334.6604 23368.667 23368.667 780.90682 780.90682 107000 -8066.1262 -8066.1262 -8154.7959 -8154.7959 343.16108 343.16108 23398.976 23398.976 -907.14771 -907.14771 Loop time of 10.6815 on 1 procs for 1000 steps with 2000 atoms Performance: 8.089 ns/day, 2.967 hours/ns, 93.620 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.446 | 10.446 | 10.446 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05467 | 0.05467 | 0.05467 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16732 | 0.16732 | 0.16732 | 0.0 | 1.57 Other | | 0.01295 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278318 ave 278318 max 278318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278318 Ave neighs/atom = 139.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.850301375777, Press = 0.228722404005534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8066.1262 -8066.1262 -8154.7959 -8154.7959 343.16108 343.16108 23398.976 23398.976 -907.14771 -907.14771 108000 -8065.3154 -8065.3154 -8153.3659 -8153.3659 340.76475 340.76475 23385.66 23385.66 15.165925 15.165925 Loop time of 10.7138 on 1 procs for 1000 steps with 2000 atoms Performance: 8.064 ns/day, 2.976 hours/ns, 93.338 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.478 | 10.478 | 10.478 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074282 | 0.074282 | 0.074282 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1481 | 0.1481 | 0.1481 | 0.0 | 1.38 Other | | 0.0132 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278000 ave 278000 max 278000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278000 Ave neighs/atom = 139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.833960804149, Press = 0.513618434129907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8065.3154 -8065.3154 -8153.3659 -8153.3659 340.76475 340.76475 23385.66 23385.66 15.165925 15.165925 109000 -8067.2074 -8067.2074 -8153.468 -8153.468 333.83758 333.83758 23390.736 23390.736 -134.2086 -134.2086 Loop time of 10.7618 on 1 procs for 1000 steps with 2000 atoms Performance: 8.028 ns/day, 2.989 hours/ns, 92.921 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.527 | 10.527 | 10.527 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05389 | 0.05389 | 0.05389 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14852 | 0.14852 | 0.14852 | 0.0 | 1.38 Other | | 0.03277 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278092 ave 278092 max 278092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278092 Ave neighs/atom = 139.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.829661650559, Press = 0.189172447450854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8067.2074 -8067.2074 -8153.468 -8153.468 333.83758 333.83758 23390.736 23390.736 -134.2086 -134.2086 110000 -8069.6118 -8069.6118 -8155.3524 -8155.3524 331.82476 331.82476 23391.951 23391.951 -490.35721 -490.35721 Loop time of 12.1891 on 1 procs for 1000 steps with 2000 atoms Performance: 7.088 ns/day, 3.386 hours/ns, 82.041 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.875 | 11.875 | 11.875 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11417 | 0.11417 | 0.11417 | 0.0 | 0.94 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.187 | 0.187 | 0.187 | 0.0 | 1.53 Other | | 0.01286 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278004 ave 278004 max 278004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278004 Ave neighs/atom = 139.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.829223169663, Press = 0.458883385974326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8069.6118 -8069.6118 -8155.3524 -8155.3524 331.82476 331.82476 23391.951 23391.951 -490.35721 -490.35721 111000 -8066.6542 -8066.6542 -8151.5943 -8151.5943 328.7271 328.7271 23398.762 23398.762 -963.86138 -963.86138 Loop time of 11.4219 on 1 procs for 1000 steps with 2000 atoms Performance: 7.564 ns/day, 3.173 hours/ns, 87.551 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.209 | 11.209 | 11.209 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073587 | 0.073587 | 0.073587 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.10692 | 0.10692 | 0.10692 | 0.0 | 0.94 Other | | 0.03257 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277724 ave 277724 max 277724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277724 Ave neighs/atom = 138.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.815427675984, Press = -0.267450948567758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8066.6542 -8066.6542 -8151.5943 -8151.5943 328.7271 328.7271 23398.762 23398.762 -963.86138 -963.86138 112000 -8072.5702 -8072.5702 -8156.9517 -8156.9517 326.56524 326.56524 23360.075 23360.075 878.57972 878.57972 Loop time of 10.202 on 1 procs for 1000 steps with 2000 atoms Performance: 8.469 ns/day, 2.834 hours/ns, 98.020 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.967 | 9.967 | 9.967 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034802 | 0.034802 | 0.034802 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16736 | 0.16736 | 0.16736 | 0.0 | 1.64 Other | | 0.03283 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278120 ave 278120 max 278120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278120 Ave neighs/atom = 139.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.799095576392, Press = 1.24193686330065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8072.5702 -8072.5702 -8156.9517 -8156.9517 326.56524 326.56524 23360.075 23360.075 878.57972 878.57972 113000 -8066.3208 -8066.3208 -8154.161 -8154.161 339.95067 339.95067 23396.442 23396.442 -602.47817 -602.47817 Loop time of 10.8244 on 1 procs for 1000 steps with 2000 atoms Performance: 7.982 ns/day, 3.007 hours/ns, 92.384 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.608 | 10.608 | 10.608 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073518 | 0.073518 | 0.073518 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13 | 0.13 | 0.13 | 0.0 | 1.20 Other | | 0.01284 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278080 ave 278080 max 278080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278080 Ave neighs/atom = 139.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.774647274038, Press = -0.3628138320444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8066.3208 -8066.3208 -8154.161 -8154.161 339.95067 339.95067 23396.442 23396.442 -602.47817 -602.47817 114000 -8070.4997 -8070.4997 -8155.1532 -8155.1532 327.61771 327.61771 23363.308 23363.308 1218.1685 1218.1685 Loop time of 10.2485 on 1 procs for 1000 steps with 2000 atoms Performance: 8.430 ns/day, 2.847 hours/ns, 97.575 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9449 | 9.9449 | 9.9449 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10317 | 0.10317 | 0.10317 | 0.0 | 1.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18741 | 0.18741 | 0.18741 | 0.0 | 1.83 Other | | 0.01297 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278034 ave 278034 max 278034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278034 Ave neighs/atom = 139.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.747796350002, Press = 0.782021407958405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8070.4997 -8070.4997 -8155.1532 -8155.1532 327.61771 327.61771 23363.308 23363.308 1218.1685 1218.1685 115000 -8065.4965 -8065.4965 -8155.444 -8155.444 348.10607 348.10607 23410.078 23410.078 -1441.0925 -1441.0925 Loop time of 10.3746 on 1 procs for 1000 steps with 2000 atoms Performance: 8.328 ns/day, 2.882 hours/ns, 96.390 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.109 | 10.109 | 10.109 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064734 | 0.064734 | 0.064734 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16786 | 0.16786 | 0.16786 | 0.0 | 1.62 Other | | 0.03293 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278214 ave 278214 max 278214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278214 Ave neighs/atom = 139.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.726914110244, Press = 0.254741036824741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8065.4965 -8065.4965 -8155.444 -8155.444 348.10607 348.10607 23410.078 23410.078 -1441.0925 -1441.0925 116000 -8072.16 -8072.16 -8155.5879 -8155.5879 322.87447 322.87447 23363.938 23363.938 927.55579 927.55579 Loop time of 9.60099 on 1 procs for 1000 steps with 2000 atoms Performance: 8.999 ns/day, 2.667 hours/ns, 104.156 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3542 | 9.3542 | 9.3542 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11399 | 0.11399 | 0.11399 | 0.0 | 1.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11982 | 0.11982 | 0.11982 | 0.0 | 1.25 Other | | 0.01295 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277616 ave 277616 max 277616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277616 Ave neighs/atom = 138.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.706834699502, Press = 0.315648262177902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8072.16 -8072.16 -8155.5879 -8155.5879 322.87447 322.87447 23363.938 23363.938 927.55579 927.55579 117000 -8066.3293 -8066.3293 -8152.6369 -8152.6369 334.01907 334.01907 23409.393 23409.393 -1225.7975 -1225.7975 Loop time of 9.01741 on 1 procs for 1000 steps with 2000 atoms Performance: 9.581 ns/day, 2.505 hours/ns, 110.897 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7983 | 8.7983 | 8.7983 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055806 | 0.055806 | 0.055806 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13024 | 0.13024 | 0.13024 | 0.0 | 1.44 Other | | 0.03302 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278210 ave 278210 max 278210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278210 Ave neighs/atom = 139.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.684528279169, Press = 0.110263112847556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8066.3293 -8066.3293 -8152.6369 -8152.6369 334.01907 334.01907 23409.393 23409.393 -1225.7975 -1225.7975 118000 -8071.6261 -8071.6261 -8156.9205 -8156.9205 330.09797 330.09797 23356.984 23356.984 1349.1647 1349.1647 Loop time of 10.1194 on 1 procs for 1000 steps with 2000 atoms Performance: 8.538 ns/day, 2.811 hours/ns, 98.820 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8626 | 9.8626 | 9.8626 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034176 | 0.034176 | 0.034176 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18954 | 0.18954 | 0.18954 | 0.0 | 1.87 Other | | 0.03313 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277768 ave 277768 max 277768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277768 Ave neighs/atom = 138.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.652587192745, Press = 0.226289355111675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8071.6261 -8071.6261 -8156.9205 -8156.9205 330.09797 330.09797 23356.984 23356.984 1349.1647 1349.1647 119000 -8065.6086 -8065.6086 -8153.1423 -8153.1423 338.76451 338.76451 23411.509 23411.509 -1650.3571 -1650.3571 Loop time of 12.172 on 1 procs for 1000 steps with 2000 atoms Performance: 7.098 ns/day, 3.381 hours/ns, 82.156 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.917 | 11.917 | 11.917 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13383 | 0.13383 | 0.13383 | 0.0 | 1.10 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.89 Other | | 0.01283 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278314 ave 278314 max 278314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278314 Ave neighs/atom = 139.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.633184676455, Press = 0.249882398822479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8065.6086 -8065.6086 -8153.1423 -8153.1423 338.76451 338.76451 23411.509 23411.509 -1650.3571 -1650.3571 120000 -8069.9837 -8069.9837 -8154.818 -8154.818 328.31716 328.31716 23349.364 23349.364 2649.0828 2649.0828 Loop time of 12.0733 on 1 procs for 1000 steps with 2000 atoms Performance: 7.156 ns/day, 3.354 hours/ns, 82.827 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.801 | 11.801 | 11.801 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033252 | 0.033252 | 0.033252 | 0.0 | 0.28 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.20618 | 0.20618 | 0.20618 | 0.0 | 1.71 Other | | 0.03259 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278100 ave 278100 max 278100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278100 Ave neighs/atom = 139.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.616241799314, Press = 0.118354672014891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8069.9837 -8069.9837 -8154.818 -8154.818 328.31716 328.31716 23349.364 23349.364 2649.0828 2649.0828 121000 -8067.1413 -8067.1413 -8152.7508 -8152.7508 331.31759 331.31759 23456.123 23456.123 -4565.8222 -4565.8222 Loop time of 11.816 on 1 procs for 1000 steps with 2000 atoms Performance: 7.312 ns/day, 3.282 hours/ns, 84.631 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.633 | 11.633 | 11.633 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033606 | 0.033606 | 0.033606 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11669 | 0.11669 | 0.11669 | 0.0 | 0.99 Other | | 0.03302 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278188 ave 278188 max 278188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278188 Ave neighs/atom = 139.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.61299217513, Press = 0.269738157534934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8067.1413 -8067.1413 -8152.7508 -8152.7508 331.31759 331.31759 23456.123 23456.123 -4565.8222 -4565.8222 122000 -8069.3848 -8069.3848 -8154.7689 -8154.7689 330.44524 330.44524 23363.398 23363.398 1142.6264 1142.6264 Loop time of 10.3798 on 1 procs for 1000 steps with 2000 atoms Performance: 8.324 ns/day, 2.883 hours/ns, 96.341 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.139 | 10.139 | 10.139 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03391 | 0.03391 | 0.03391 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19343 | 0.19343 | 0.19343 | 0.0 | 1.86 Other | | 0.01323 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277506 ave 277506 max 277506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277506 Ave neighs/atom = 138.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.621068995652, Press = 0.0537403561122283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8069.3848 -8069.3848 -8154.7689 -8154.7689 330.44524 330.44524 23363.398 23363.398 1142.6264 1142.6264 123000 -8066.3836 -8066.3836 -8152.7379 -8152.7379 334.20006 334.20006 23404.339 23404.339 -1331.1749 -1331.1749 Loop time of 10.0277 on 1 procs for 1000 steps with 2000 atoms Performance: 8.616 ns/day, 2.785 hours/ns, 99.724 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.795 | 9.795 | 9.795 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093166 | 0.093166 | 0.093166 | 0.0 | 0.93 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10686 | 0.10686 | 0.10686 | 0.0 | 1.07 Other | | 0.03262 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278150 ave 278150 max 278150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278150 Ave neighs/atom = 139.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.599953192879, Press = 0.121448608051098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8066.3836 -8066.3836 -8152.7379 -8152.7379 334.20006 334.20006 23404.339 23404.339 -1331.1749 -1331.1749 124000 -8071.6266 -8071.6266 -8158.2909 -8158.2909 335.39974 335.39974 23333.886 23333.886 3561.9701 3561.9701 Loop time of 9.61641 on 1 procs for 1000 steps with 2000 atoms Performance: 8.985 ns/day, 2.671 hours/ns, 103.989 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3811 | 9.3811 | 9.3811 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053507 | 0.053507 | 0.053507 | 0.0 | 0.56 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16755 | 0.16755 | 0.16755 | 0.0 | 1.74 Other | | 0.01427 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277882 ave 277882 max 277882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277882 Ave neighs/atom = 138.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.577451568915, Press = 0.211265417577709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8071.6266 -8071.6266 -8158.2909 -8158.2909 335.39974 335.39974 23333.886 23333.886 3561.9701 3561.9701 125000 -8065.5559 -8065.5559 -8152.9387 -8152.9387 338.18029 338.18029 23423.456 23423.456 -2371.9805 -2371.9805 Loop time of 13.1874 on 1 procs for 1000 steps with 2000 atoms Performance: 6.552 ns/day, 3.663 hours/ns, 75.830 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.866 | 12.866 | 12.866 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05266 | 0.05266 | 0.05266 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23625 | 0.23625 | 0.23625 | 0.0 | 1.79 Other | | 0.03266 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278238 ave 278238 max 278238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278238 Ave neighs/atom = 139.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.565964662303, Press = 0.325194939035981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8065.5559 -8065.5559 -8152.9387 -8152.9387 338.18029 338.18029 23423.456 23423.456 -2371.9805 -2371.9805 126000 -8068.302 -8068.302 -8153.7288 -8153.7288 330.61043 330.61043 23359.337 23359.337 1879.6309 1879.6309 Loop time of 14.3536 on 1 procs for 1000 steps with 2000 atoms Performance: 6.019 ns/day, 3.987 hours/ns, 69.669 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.939 | 13.939 | 13.939 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08324 | 0.08324 | 0.08324 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31923 | 0.31923 | 0.31923 | 0.0 | 2.22 Other | | 0.01248 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277604 ave 277604 max 277604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277604 Ave neighs/atom = 138.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.556863434764, Press = 0.429620471300536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8068.302 -8068.302 -8153.7288 -8153.7288 330.61043 330.61043 23359.337 23359.337 1879.6309 1879.6309 127000 -8068.7604 -8068.7604 -8154.4153 -8154.4153 331.49334 331.49334 23454.32 23454.32 -4350.2715 -4350.2715 Loop time of 13.6128 on 1 procs for 1000 steps with 2000 atoms Performance: 6.347 ns/day, 3.781 hours/ns, 73.460 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.332 | 13.332 | 13.332 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043809 | 0.043809 | 0.043809 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1875 | 0.1875 | 0.1875 | 0.0 | 1.38 Other | | 0.04923 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278234 ave 278234 max 278234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278234 Ave neighs/atom = 139.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.567277162961, Press = -0.0425427719697975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8068.7604 -8068.7604 -8154.4153 -8154.4153 331.49334 331.49334 23454.32 23454.32 -4350.2715 -4350.2715 128000 -8064.5165 -8064.5165 -8153.3847 -8153.3847 343.92896 343.92896 23333.945 23333.945 3926.1288 3926.1288 Loop time of 12.6603 on 1 procs for 1000 steps with 2000 atoms Performance: 6.824 ns/day, 3.517 hours/ns, 78.987 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.377 | 12.377 | 12.377 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073155 | 0.073155 | 0.073155 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18727 | 0.18727 | 0.18727 | 0.0 | 1.48 Other | | 0.02268 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277118 ave 277118 max 277118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277118 Ave neighs/atom = 138.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.576593671263, Press = 0.483634269902465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8064.5165 -8064.5165 -8153.3847 -8153.3847 343.92896 343.92896 23333.945 23333.945 3926.1288 3926.1288 129000 -8067.9527 -8067.9527 -8153.7967 -8153.7967 332.225 332.225 23415.838 23415.838 -1818.5814 -1818.5814 Loop time of 12.7121 on 1 procs for 1000 steps with 2000 atoms Performance: 6.797 ns/day, 3.531 hours/ns, 78.665 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.423 | 12.423 | 12.423 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055135 | 0.055135 | 0.055135 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22114 | 0.22114 | 0.22114 | 0.0 | 1.74 Other | | 0.01297 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278770 ave 278770 max 278770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278770 Ave neighs/atom = 139.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.594737720632, Press = 0.25730003269713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8067.9527 -8067.9527 -8153.7967 -8153.7967 332.225 332.225 23415.838 23415.838 -1818.5814 -1818.5814 130000 -8065.488 -8065.488 -8151.9505 -8151.9505 334.61896 334.61896 23372.104 23372.104 1359.8713 1359.8713 Loop time of 13.3507 on 1 procs for 1000 steps with 2000 atoms Performance: 6.472 ns/day, 3.709 hours/ns, 74.903 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.947 | 12.947 | 12.947 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096876 | 0.096876 | 0.096876 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28238 | 0.28238 | 0.28238 | 0.0 | 2.12 Other | | 0.02426 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277708 ave 277708 max 277708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277708 Ave neighs/atom = 138.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.596905660579, Press = 0.266596487112346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8065.488 -8065.488 -8151.9505 -8151.9505 334.61896 334.61896 23372.104 23372.104 1359.8713 1359.8713 131000 -8068.6472 -8068.6472 -8153.3113 -8153.3113 327.65898 327.65898 23417.891 23417.891 -1660.2511 -1660.2511 Loop time of 13.7528 on 1 procs for 1000 steps with 2000 atoms Performance: 6.282 ns/day, 3.820 hours/ns, 72.713 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.55 | 13.55 | 13.55 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077104 | 0.077104 | 0.077104 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11194 | 0.11194 | 0.11194 | 0.0 | 0.81 Other | | 0.0139 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278292 ave 278292 max 278292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278292 Ave neighs/atom = 139.146 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.587432636564, Press = 0.610661087154326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8068.6472 -8068.6472 -8153.3113 -8153.3113 327.65898 327.65898 23417.891 23417.891 -1660.2511 -1660.2511 132000 -8066.3087 -8066.3087 -8154.0307 -8154.0307 339.49325 339.49325 23341.494 23341.494 3232.5093 3232.5093 Loop time of 12.6147 on 1 procs for 1000 steps with 2000 atoms Performance: 6.849 ns/day, 3.504 hours/ns, 79.273 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.388 | 12.388 | 12.388 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10414 | 0.10414 | 0.10414 | 0.0 | 0.83 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.86 Other | | 0.01337 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277694 ave 277694 max 277694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277694 Ave neighs/atom = 138.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.566897965133, Press = -0.168552666102618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8066.3087 -8066.3087 -8154.0307 -8154.0307 339.49325 339.49325 23341.494 23341.494 3232.5093 3232.5093 133000 -8067.3204 -8067.3204 -8153.2933 -8153.2933 332.72396 332.72396 23455.836 23455.836 -4414.3837 -4414.3837 Loop time of 12.327 on 1 procs for 1000 steps with 2000 atoms Performance: 7.009 ns/day, 3.424 hours/ns, 81.122 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.952 | 11.952 | 11.952 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13392 | 0.13392 | 0.13392 | 0.0 | 1.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20805 | 0.20805 | 0.20805 | 0.0 | 1.69 Other | | 0.03299 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278452 ave 278452 max 278452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278452 Ave neighs/atom = 139.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.56782648885, Press = 0.930927081274274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8067.3204 -8067.3204 -8153.2933 -8153.2933 332.72396 332.72396 23455.836 23455.836 -4414.3837 -4414.3837 134000 -8065.0069 -8065.0069 -8152.4277 -8152.4277 338.32733 338.32733 23374.097 23374.097 1394.1472 1394.1472 Loop time of 12.2138 on 1 procs for 1000 steps with 2000 atoms Performance: 7.074 ns/day, 3.393 hours/ns, 81.875 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.97 | 11.97 | 11.97 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033463 | 0.033463 | 0.033463 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19784 | 0.19784 | 0.19784 | 0.0 | 1.62 Other | | 0.01277 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408 ave 5408 max 5408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277150 ave 277150 max 277150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277150 Ave neighs/atom = 138.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.567254058478, Press = 0.0798688164053998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8065.0069 -8065.0069 -8152.4277 -8152.4277 338.32733 338.32733 23374.097 23374.097 1394.1472 1394.1472 135000 -8065.0979 -8065.0979 -8151.1626 -8151.1626 333.07936 333.07936 23416.34 23416.34 -1624.4836 -1624.4836 Loop time of 12.0455 on 1 procs for 1000 steps with 2000 atoms Performance: 7.173 ns/day, 3.346 hours/ns, 83.018 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.813 | 11.813 | 11.813 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052961 | 0.052961 | 0.052961 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1665 | 0.1665 | 0.1665 | 0.0 | 1.38 Other | | 0.01269 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278228 ave 278228 max 278228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278228 Ave neighs/atom = 139.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.568196077891, Press = 0.418621017067451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8065.0979 -8065.0979 -8151.1626 -8151.1626 333.07936 333.07936 23416.34 23416.34 -1624.4836 -1624.4836 136000 -8067.1164 -8067.1164 -8153.2417 -8153.2417 333.31399 333.31399 23360.93 23360.93 1848.3752 1848.3752 Loop time of 12.0513 on 1 procs for 1000 steps with 2000 atoms Performance: 7.169 ns/day, 3.348 hours/ns, 82.979 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.728 | 11.728 | 11.728 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093384 | 0.093384 | 0.093384 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21725 | 0.21725 | 0.21725 | 0.0 | 1.80 Other | | 0.01257 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277638 ave 277638 max 277638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277638 Ave neighs/atom = 138.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.592787868395, Press = 0.310271127204798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8067.1164 -8067.1164 -8153.2417 -8153.2417 333.31399 333.31399 23360.93 23360.93 1848.3752 1848.3752 137000 -8065.8716 -8065.8716 -8152.8341 -8152.8341 336.55396 336.55396 23436.704 23436.704 -3068.1927 -3068.1927 Loop time of 11.9981 on 1 procs for 1000 steps with 2000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.346 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.645 | 11.645 | 11.645 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053106 | 0.053106 | 0.053106 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28736 | 0.28736 | 0.28736 | 0.0 | 2.40 Other | | 0.01255 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278318 ave 278318 max 278318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278318 Ave neighs/atom = 139.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.588691770528, Press = 0.58587984629677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8065.8716 -8065.8716 -8152.8341 -8152.8341 336.55396 336.55396 23436.704 23436.704 -3068.1927 -3068.1927 138000 -8066.9777 -8066.9777 -8153.6164 -8153.6164 335.30088 335.30088 23319.259 23319.259 4647.5054 4647.5054 Loop time of 12.1176 on 1 procs for 1000 steps with 2000 atoms Performance: 7.130 ns/day, 3.366 hours/ns, 82.524 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.84 | 11.84 | 11.84 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073905 | 0.073905 | 0.073905 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19103 | 0.19103 | 0.19103 | 0.0 | 1.58 Other | | 0.01289 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277440 ave 277440 max 277440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277440 Ave neighs/atom = 138.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.600659473867, Press = -0.126688852809932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8066.9777 -8066.9777 -8153.6164 -8153.6164 335.30088 335.30088 23319.259 23319.259 4647.5054 4647.5054 139000 -8064.0923 -8064.0923 -8151.5048 -8151.5048 338.29558 338.29558 23415.393 23415.393 -1399.7931 -1399.7931 Loop time of 12.0666 on 1 procs for 1000 steps with 2000 atoms Performance: 7.160 ns/day, 3.352 hours/ns, 82.873 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.813 | 11.813 | 11.813 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093851 | 0.093851 | 0.093851 | 0.0 | 0.78 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14664 | 0.14664 | 0.14664 | 0.0 | 1.22 Other | | 0.01277 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278852 ave 278852 max 278852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278852 Ave neighs/atom = 139.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.601043180106, Press = 0.607367635170425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8064.0923 -8064.0923 -8151.5048 -8151.5048 338.29558 338.29558 23415.393 23415.393 -1399.7931 -1399.7931 140000 -8066.9369 -8066.9369 -8154.0316 -8154.0316 337.06522 337.06522 23370.505 23370.505 1360.9866 1360.9866 Loop time of 12.1063 on 1 procs for 1000 steps with 2000 atoms Performance: 7.137 ns/day, 3.363 hours/ns, 82.601 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.853 | 11.853 | 11.853 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093509 | 0.093509 | 0.093509 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12735 | 0.12735 | 0.12735 | 0.0 | 1.05 Other | | 0.03274 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277838 ave 277838 max 277838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277838 Ave neighs/atom = 138.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.623019122546, Press = 0.494908125350384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8066.9369 -8066.9369 -8154.0316 -8154.0316 337.06522 337.06522 23370.505 23370.505 1360.9866 1360.9866 141000 -8067.0299 -8067.0299 -8153.5432 -8153.5432 334.81535 334.81535 23416.567 23416.567 -1835.4275 -1835.4275 Loop time of 12.3059 on 1 procs for 1000 steps with 2000 atoms Performance: 7.021 ns/day, 3.418 hours/ns, 81.262 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.09 | 12.09 | 12.09 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034193 | 0.034193 | 0.034193 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16825 | 0.16825 | 0.16825 | 0.0 | 1.37 Other | | 0.01347 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278126 ave 278126 max 278126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278126 Ave neighs/atom = 139.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.630073676186, Press = 0.169198585413501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8067.0299 -8067.0299 -8153.5432 -8153.5432 334.81535 334.81535 23416.567 23416.567 -1835.4275 -1835.4275 142000 -8064.5371 -8064.5371 -8152.375 -8152.375 339.94196 339.94196 23340.792 23340.792 3364.348 3364.348 Loop time of 12.1772 on 1 procs for 1000 steps with 2000 atoms Performance: 7.095 ns/day, 3.383 hours/ns, 82.120 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.944 | 11.944 | 11.944 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033338 | 0.033338 | 0.033338 | 0.0 | 0.27 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14742 | 0.14742 | 0.14742 | 0.0 | 1.21 Other | | 0.05275 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277728 ave 277728 max 277728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277728 Ave neighs/atom = 138.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.644949304013, Press = 0.672951230619007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8064.5371 -8064.5371 -8152.375 -8152.375 339.94196 339.94196 23340.792 23340.792 3364.348 3364.348 143000 -8068.8975 -8068.8975 -8153.2573 -8153.2573 326.48104 326.48104 23418.4 23418.4 -2382.9106 -2382.9106 Loop time of 11.9636 on 1 procs for 1000 steps with 2000 atoms Performance: 7.222 ns/day, 3.323 hours/ns, 83.587 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.692 | 11.692 | 11.692 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093086 | 0.093086 | 0.093086 | 0.0 | 0.78 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.14559 | 0.14559 | 0.14559 | 0.0 | 1.22 Other | | 0.03282 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278782 ave 278782 max 278782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278782 Ave neighs/atom = 139.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.654633782659, Press = -0.0749979159472705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8068.8975 -8068.8975 -8153.2573 -8153.2573 326.48104 326.48104 23418.4 23418.4 -2382.9106 -2382.9106 144000 -8064.688 -8064.688 -8151.4403 -8151.4403 335.7406 335.7406 23355.121 23355.121 2366.4818 2366.4818 Loop time of 12.2167 on 1 procs for 1000 steps with 2000 atoms Performance: 7.072 ns/day, 3.394 hours/ns, 81.855 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.951 | 11.951 | 11.951 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073274 | 0.073274 | 0.073274 | 0.0 | 0.60 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17923 | 0.17923 | 0.17923 | 0.0 | 1.47 Other | | 0.01303 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277852 ave 277852 max 277852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277852 Ave neighs/atom = 138.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.662594642877, Press = 1.05003019085809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8064.688 -8064.688 -8151.4403 -8151.4403 335.7406 335.7406 23355.121 23355.121 2366.4818 2366.4818 145000 -8068.1415 -8068.1415 -8154.5145 -8154.5145 334.27248 334.27248 23393.736 23393.736 -702.19489 -702.19489 Loop time of 12.1087 on 1 procs for 1000 steps with 2000 atoms Performance: 7.135 ns/day, 3.364 hours/ns, 82.585 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.877 | 11.877 | 11.877 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072723 | 0.072723 | 0.072723 | 0.0 | 0.60 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14653 | 0.14653 | 0.14653 | 0.0 | 1.21 Other | | 0.01247 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278654 ave 278654 max 278654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278654 Ave neighs/atom = 139.327 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.657489235516, Press = -0.0801861966043125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8068.1415 -8068.1415 -8154.5145 -8154.5145 334.27248 334.27248 23393.736 23393.736 -702.19489 -702.19489 146000 -8071.7772 -8071.7772 -8155.0015 -8155.0015 322.08649 322.08649 23377.132 23377.132 128.71974 128.71974 Loop time of 11.919 on 1 procs for 1000 steps with 2000 atoms Performance: 7.249 ns/day, 3.311 hours/ns, 83.900 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.706 | 11.706 | 11.706 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074081 | 0.074081 | 0.074081 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10656 | 0.10656 | 0.10656 | 0.0 | 0.89 Other | | 0.03252 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277876 ave 277876 max 277876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277876 Ave neighs/atom = 138.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.655847219612, Press = 0.512781888845181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8071.7772 -8071.7772 -8155.0015 -8155.0015 322.08649 322.08649 23377.132 23377.132 128.71974 128.71974 147000 -8067.1146 -8067.1146 -8152.9194 -8152.9194 332.07353 332.07353 23405.63 23405.63 -1260.1812 -1260.1812 Loop time of 12.0365 on 1 procs for 1000 steps with 2000 atoms Performance: 7.178 ns/day, 3.343 hours/ns, 83.081 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.823 | 11.823 | 11.823 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07406 | 0.07406 | 0.07406 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12694 | 0.12694 | 0.12694 | 0.0 | 1.05 Other | | 0.01278 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278274 ave 278274 max 278274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278274 Ave neighs/atom = 139.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.633438752042, Press = 0.0079267893878755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8067.1146 -8067.1146 -8152.9194 -8152.9194 332.07353 332.07353 23405.63 23405.63 -1260.1812 -1260.1812 148000 -8072.2097 -8072.2097 -8156.8183 -8156.8183 327.44395 327.44395 23349.314 23349.314 2085.8688 2085.8688 Loop time of 8.46347 on 1 procs for 1000 steps with 2000 atoms Performance: 10.209 ns/day, 2.351 hours/ns, 118.155 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2825 | 8.2825 | 8.2825 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05904 | 0.05904 | 0.05904 | 0.0 | 0.70 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.10844 | 0.10844 | 0.10844 | 0.0 | 1.28 Other | | 0.01342 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277966 ave 277966 max 277966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277966 Ave neighs/atom = 138.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.618979979125, Press = 0.847044358863386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8072.2097 -8072.2097 -8156.8183 -8156.8183 327.44395 327.44395 23349.314 23349.314 2085.8688 2085.8688 149000 -8066.3235 -8066.3235 -8153.0852 -8153.0852 335.77677 335.77677 23402.1 23402.1 -1014.637 -1014.637 Loop time of 10.9476 on 1 procs for 1000 steps with 2000 atoms Performance: 7.892 ns/day, 3.041 hours/ns, 91.344 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.616 | 10.616 | 10.616 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17006 | 0.17006 | 0.17006 | 0.0 | 1.55 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12811 | 0.12811 | 0.12811 | 0.0 | 1.17 Other | | 0.03298 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278274 ave 278274 max 278274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278274 Ave neighs/atom = 139.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.6122637634, Press = 0.101117081183282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8066.3235 -8066.3235 -8153.0852 -8153.0852 335.77677 335.77677 23402.1 23402.1 -1014.637 -1014.637 150000 -8068.9113 -8068.9113 -8153.414 -8153.414 327.03396 327.03396 23355.631 23355.631 1871.4013 1871.4013 Loop time of 10.8874 on 1 procs for 1000 steps with 2000 atoms Performance: 7.936 ns/day, 3.024 hours/ns, 91.850 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.671 | 10.671 | 10.671 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055665 | 0.055665 | 0.055665 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12784 | 0.12784 | 0.12784 | 0.0 | 1.17 Other | | 0.03268 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277932 ave 277932 max 277932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277932 Ave neighs/atom = 138.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.600566449971, Press = 0.647311105830813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8068.9113 -8068.9113 -8153.414 -8153.414 327.03396 327.03396 23355.631 23355.631 1871.4013 1871.4013 151000 -8069.1545 -8069.1545 -8153.6973 -8153.6973 327.18923 327.18923 23416.892 23416.892 -2312.9939 -2312.9939 Loop time of 13.6608 on 1 procs for 1000 steps with 2000 atoms Performance: 6.325 ns/day, 3.795 hours/ns, 73.202 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.375 | 13.375 | 13.375 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073088 | 0.073088 | 0.073088 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19956 | 0.19956 | 0.19956 | 0.0 | 1.46 Other | | 0.01294 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278530 ave 278530 max 278530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278530 Ave neighs/atom = 139.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.608356760072, Press = -0.0539505317033372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8069.1545 -8069.1545 -8153.6973 -8153.6973 327.18923 327.18923 23416.892 23416.892 -2312.9939 -2312.9939 152000 -8063.9593 -8063.9593 -8153.1368 -8153.1368 345.12621 345.12621 23341.186 23341.186 3415.4334 3415.4334 Loop time of 13.945 on 1 procs for 1000 steps with 2000 atoms Performance: 6.196 ns/day, 3.874 hours/ns, 71.710 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.602 | 13.602 | 13.602 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053587 | 0.053587 | 0.053587 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25662 | 0.25662 | 0.25662 | 0.0 | 1.84 Other | | 0.03277 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277850 ave 277850 max 277850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277850 Ave neighs/atom = 138.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.602066934782, Press = 0.883631743921243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8063.9593 -8063.9593 -8153.1368 -8153.1368 345.12621 345.12621 23341.186 23341.186 3415.4334 3415.4334 153000 -8069.568 -8069.568 -8153.9255 -8153.9255 326.47211 326.47211 23425.099 23425.099 -2890.4962 -2890.4962 Loop time of 13.7323 on 1 procs for 1000 steps with 2000 atoms Performance: 6.292 ns/day, 3.815 hours/ns, 72.821 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.409 | 13.409 | 13.409 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053545 | 0.053545 | 0.053545 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22666 | 0.22666 | 0.22666 | 0.0 | 1.65 Other | | 0.04286 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278768 ave 278768 max 278768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278768 Ave neighs/atom = 139.384 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.598894227063, Press = -0.169180581374021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8069.568 -8069.568 -8153.9255 -8153.9255 326.47211 326.47211 23425.099 23425.099 -2890.4962 -2890.4962 154000 -8065.415 -8065.415 -8151.8995 -8151.8995 334.70384 334.70384 23367.824 23367.824 1325.8624 1325.8624 Loop time of 14.0125 on 1 procs for 1000 steps with 2000 atoms Performance: 6.166 ns/day, 3.892 hours/ns, 71.365 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.687 | 13.687 | 13.687 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074084 | 0.074084 | 0.074084 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19912 | 0.19912 | 0.19912 | 0.0 | 1.42 Other | | 0.05255 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277872 ave 277872 max 277872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277872 Ave neighs/atom = 138.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.578600721485, Press = 0.594687539048942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8065.415 -8065.415 -8151.8995 -8151.8995 334.70384 334.70384 23367.824 23367.824 1325.8624 1325.8624 155000 -8068.1381 -8068.1381 -8154.426 -8154.426 333.94285 333.94285 23407.007 23407.007 -1539.3366 -1539.3366 Loop time of 11.784 on 1 procs for 1000 steps with 2000 atoms Performance: 7.332 ns/day, 3.273 hours/ns, 84.861 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.552 | 11.552 | 11.552 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093138 | 0.093138 | 0.093138 | 0.0 | 0.79 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12623 | 0.12623 | 0.12623 | 0.0 | 1.07 Other | | 0.01291 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278520 ave 278520 max 278520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278520 Ave neighs/atom = 139.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.576777624948, Press = 0.310873611108036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8068.1381 -8068.1381 -8154.426 -8154.426 333.94285 333.94285 23407.007 23407.007 -1539.3366 -1539.3366 156000 -8063.522 -8063.522 -8152.0207 -8152.0207 342.49928 342.49928 23366.677 23366.677 1705.6736 1705.6736 Loop time of 13.1828 on 1 procs for 1000 steps with 2000 atoms Performance: 6.554 ns/day, 3.662 hours/ns, 75.856 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.95 | 12.95 | 12.95 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073351 | 0.073351 | 0.073351 | 0.0 | 0.56 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14671 | 0.14671 | 0.14671 | 0.0 | 1.11 Other | | 0.01291 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277852 ave 277852 max 277852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277852 Ave neighs/atom = 138.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.58021593365, Press = 0.476187034676426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8063.522 -8063.522 -8152.0207 -8152.0207 342.49928 342.49928 23366.677 23366.677 1705.6736 1705.6736 157000 -8067.6495 -8067.6495 -8155.3388 -8155.3388 339.36653 339.36653 23425.49 23425.49 -2820.2376 -2820.2376 Loop time of 13.5339 on 1 procs for 1000 steps with 2000 atoms Performance: 6.384 ns/day, 3.759 hours/ns, 73.888 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.26 | 13.26 | 13.26 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033521 | 0.033521 | 0.033521 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20712 | 0.20712 | 0.20712 | 0.0 | 1.53 Other | | 0.03291 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278560 ave 278560 max 278560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278560 Ave neighs/atom = 139.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.600502194302, Press = 0.432276931150901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8067.6495 -8067.6495 -8155.3388 -8155.3388 339.36653 339.36653 23425.49 23425.49 -2820.2376 -2820.2376 158000 -8063.2003 -8063.2003 -8150.1869 -8150.1869 336.6471 336.6471 23296.501 23296.501 6118.9535 6118.9535 Loop time of 13.7537 on 1 procs for 1000 steps with 2000 atoms Performance: 6.282 ns/day, 3.820 hours/ns, 72.708 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.521 | 13.521 | 13.521 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073259 | 0.073259 | 0.073259 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1268 | 0.1268 | 0.1268 | 0.0 | 0.92 Other | | 0.03299 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277680 ave 277680 max 277680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277680 Ave neighs/atom = 138.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.605517162545, Press = 0.359338261861894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8063.2003 -8063.2003 -8150.1869 -8150.1869 336.6471 336.6471 23296.501 23296.501 6118.9535 6118.9535 159000 -8068.6738 -8068.6738 -8154.9972 -8154.9972 334.08033 334.08033 23431.145 23431.145 -3434.6987 -3434.6987 Loop time of 13.6058 on 1 procs for 1000 steps with 2000 atoms Performance: 6.350 ns/day, 3.779 hours/ns, 73.498 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.302 | 13.302 | 13.302 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063779 | 0.063779 | 0.063779 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22769 | 0.22769 | 0.22769 | 0.0 | 1.67 Other | | 0.01272 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279536 ave 279536 max 279536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279536 Ave neighs/atom = 139.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.613456442971, Press = 0.432733922302251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8068.6738 -8068.6738 -8154.9972 -8154.9972 334.08033 334.08033 23431.145 23431.145 -3434.6987 -3434.6987 160000 -8067.3327 -8067.3327 -8153.575 -8153.575 333.76642 333.76642 23361.364 23361.364 1787.4959 1787.4959 Loop time of 13.3748 on 1 procs for 1000 steps with 2000 atoms Performance: 6.460 ns/day, 3.715 hours/ns, 74.767 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.073 | 13.073 | 13.073 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045946 | 0.045946 | 0.045946 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22249 | 0.22249 | 0.22249 | 0.0 | 1.66 Other | | 0.0331 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277528 ave 277528 max 277528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277528 Ave neighs/atom = 138.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.615273035832, Press = 0.68686488774342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8067.3327 -8067.3327 -8153.575 -8153.575 333.76642 333.76642 23361.364 23361.364 1787.4959 1787.4959 161000 -8067.4992 -8067.4992 -8154.3955 -8154.3955 336.29776 336.29776 23405.653 23405.653 -1329.3686 -1329.3686 Loop time of 13.3695 on 1 procs for 1000 steps with 2000 atoms Performance: 6.462 ns/day, 3.714 hours/ns, 74.797 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.088 | 13.088 | 13.088 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092971 | 0.092971 | 0.092971 | 0.0 | 0.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15593 | 0.15593 | 0.15593 | 0.0 | 1.17 Other | | 0.03277 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278200 ave 278200 max 278200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278200 Ave neighs/atom = 139.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.619953933279, Press = 0.124992335355534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8067.4992 -8067.4992 -8154.3955 -8154.3955 336.29776 336.29776 23405.653 23405.653 -1329.3686 -1329.3686 162000 -8069.8297 -8069.8297 -8155.0172 -8155.0172 329.68453 329.68453 23360.287 23360.287 1198.0783 1198.0783 Loop time of 13.8688 on 1 procs for 1000 steps with 2000 atoms Performance: 6.230 ns/day, 3.852 hours/ns, 72.104 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.473 | 13.473 | 13.473 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13342 | 0.13342 | 0.13342 | 0.0 | 0.96 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16925 | 0.16925 | 0.16925 | 0.0 | 1.22 Other | | 0.09274 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277920 ave 277920 max 277920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277920 Ave neighs/atom = 138.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.629183557369, Press = 0.562605780487209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8069.8297 -8069.8297 -8155.0172 -8155.0172 329.68453 329.68453 23360.287 23360.287 1198.0783 1198.0783 163000 -8064.3991 -8064.3991 -8152.0105 -8152.0105 339.06511 339.06511 23410.349 23410.349 -1552.8916 -1552.8916 Loop time of 13.1633 on 1 procs for 1000 steps with 2000 atoms Performance: 6.564 ns/day, 3.656 hours/ns, 75.969 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.931 | 12.931 | 12.931 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09351 | 0.09351 | 0.09351 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12605 | 0.12605 | 0.12605 | 0.0 | 0.96 Other | | 0.01295 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278536 ave 278536 max 278536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278536 Ave neighs/atom = 139.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.636167414846, Press = 0.00417200440414335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8064.3991 -8064.3991 -8152.0105 -8152.0105 339.06511 339.06511 23410.349 23410.349 -1552.8916 -1552.8916 164000 -8065.3846 -8065.3846 -8152.0104 -8152.0104 335.25108 335.25108 23366.592 23366.592 1551.4336 1551.4336 Loop time of 13.5978 on 1 procs for 1000 steps with 2000 atoms Performance: 6.354 ns/day, 3.777 hours/ns, 73.541 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.302 | 13.302 | 13.302 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074615 | 0.074615 | 0.074615 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18728 | 0.18728 | 0.18728 | 0.0 | 1.38 Other | | 0.03353 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277860 ave 277860 max 277860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277860 Ave neighs/atom = 138.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.628902672049, Press = 1.13689660565803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8065.3846 -8065.3846 -8152.0104 -8152.0104 335.25108 335.25108 23366.592 23366.592 1551.4336 1551.4336 165000 -8068.812 -8068.812 -8154.5888 -8154.5888 331.9651 331.9651 23398.598 23398.598 -1062.6554 -1062.6554 Loop time of 13.5355 on 1 procs for 1000 steps with 2000 atoms Performance: 6.383 ns/day, 3.760 hours/ns, 73.880 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.221 | 13.221 | 13.221 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074425 | 0.074425 | 0.074425 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20684 | 0.20684 | 0.20684 | 0.0 | 1.53 Other | | 0.03334 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278490 ave 278490 max 278490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278490 Ave neighs/atom = 139.245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.619492864258, Press = -0.194851931231751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8068.812 -8068.812 -8154.5888 -8154.5888 331.9651 331.9651 23398.598 23398.598 -1062.6554 -1062.6554 166000 -8065.1069 -8065.1069 -8151.8448 -8151.8448 335.68467 335.68467 23386.938 23386.938 207.00178 207.00178 Loop time of 13.8811 on 1 procs for 1000 steps with 2000 atoms Performance: 6.224 ns/day, 3.856 hours/ns, 72.041 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.668 | 13.668 | 13.668 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073326 | 0.073326 | 0.073326 | 0.0 | 0.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10686 | 0.10686 | 0.10686 | 0.0 | 0.77 Other | | 0.03238 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277972 ave 277972 max 277972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277972 Ave neighs/atom = 138.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.615934856895, Press = 0.510972592413074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8065.1069 -8065.1069 -8151.8448 -8151.8448 335.68467 335.68467 23386.938 23386.938 207.00178 207.00178 167000 -8069.3087 -8069.3087 -8153.5116 -8153.5116 325.87396 325.87396 23377.229 23377.229 304.30867 304.30867 Loop time of 14.1149 on 1 procs for 1000 steps with 2000 atoms Performance: 6.121 ns/day, 3.921 hours/ns, 70.847 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.791 | 13.791 | 13.791 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073268 | 0.073268 | 0.073268 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19811 | 0.19811 | 0.19811 | 0.0 | 1.40 Other | | 0.05261 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278158 ave 278158 max 278158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278158 Ave neighs/atom = 139.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.594948196104, Press = 0.309572995014706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8069.3087 -8069.3087 -8153.5116 -8153.5116 325.87396 325.87396 23377.229 23377.229 304.30867 304.30867 168000 -8068.166 -8068.166 -8153.99 -8153.99 332.14741 332.14741 23387.829 23387.829 -286.41824 -286.41824 Loop time of 13.4986 on 1 procs for 1000 steps with 2000 atoms Performance: 6.401 ns/day, 3.750 hours/ns, 74.081 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.206 | 13.206 | 13.206 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073061 | 0.073061 | 0.073061 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20664 | 0.20664 | 0.20664 | 0.0 | 1.53 Other | | 0.01313 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278524 ave 278524 max 278524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278524 Ave neighs/atom = 139.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.588989763558, Press = 0.531822785315066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8068.166 -8068.166 -8153.99 -8153.99 332.14741 332.14741 23387.829 23387.829 -286.41824 -286.41824 169000 -8064.4444 -8064.4444 -8150.9588 -8150.9588 334.81993 334.81993 23405.725 23405.725 -1019.2222 -1019.2222 Loop time of 13.5292 on 1 procs for 1000 steps with 2000 atoms Performance: 6.386 ns/day, 3.758 hours/ns, 73.914 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.223 | 13.223 | 13.223 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033416 | 0.033416 | 0.033416 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25985 | 0.25985 | 0.25985 | 0.0 | 1.92 Other | | 0.01301 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278046 ave 278046 max 278046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278046 Ave neighs/atom = 139.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.571416369463, Press = 0.296874239437867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8064.4444 -8064.4444 -8150.9588 -8150.9588 334.81993 334.81993 23405.725 23405.725 -1019.2222 -1019.2222 170000 -8068.5076 -8068.5076 -8155.4051 -8155.4051 336.30209 336.30209 23373.674 23373.674 495.09675 495.09675 Loop time of 13.9086 on 1 procs for 1000 steps with 2000 atoms Performance: 6.212 ns/day, 3.864 hours/ns, 71.898 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.565 | 13.565 | 13.565 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054195 | 0.054195 | 0.054195 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2571 | 0.2571 | 0.2571 | 0.0 | 1.85 Other | | 0.03253 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278158 ave 278158 max 278158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278158 Ave neighs/atom = 139.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.576927722039, Press = 0.292319795698029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8068.5076 -8068.5076 -8155.4051 -8155.4051 336.30209 336.30209 23373.674 23373.674 495.09675 495.09675 171000 -8063.8213 -8063.8213 -8150.9759 -8150.9759 337.29728 337.29728 23412.549 23412.549 -1172.2295 -1172.2295 Loop time of 13.6793 on 1 procs for 1000 steps with 2000 atoms Performance: 6.316 ns/day, 3.800 hours/ns, 73.103 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.426 | 13.426 | 13.426 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11311 | 0.11311 | 0.11311 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12725 | 0.12725 | 0.12725 | 0.0 | 0.93 Other | | 0.01255 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278250 ave 278250 max 278250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278250 Ave neighs/atom = 139.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.591056930826, Press = 0.387236694255186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8063.8213 -8063.8213 -8150.9759 -8150.9759 337.29728 337.29728 23412.549 23412.549 -1172.2295 -1172.2295 172000 -8069.308 -8069.308 -8154.1081 -8154.1081 328.18516 328.18516 23370.107 23370.107 1136.502 1136.502 Loop time of 14.1138 on 1 procs for 1000 steps with 2000 atoms Performance: 6.122 ns/day, 3.921 hours/ns, 70.852 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.849 | 13.849 | 13.849 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094095 | 0.094095 | 0.094095 | 0.0 | 0.67 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15752 | 0.15752 | 0.15752 | 0.0 | 1.12 Other | | 0.01273 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277896 ave 277896 max 277896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277896 Ave neighs/atom = 138.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.601478571251, Press = 0.336176970381562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8069.308 -8069.308 -8154.1081 -8154.1081 328.18516 328.18516 23370.107 23370.107 1136.502 1136.502 173000 -8065.7258 -8065.7258 -8153.1412 -8153.1412 338.30662 338.30662 23418.835 23418.835 -1664.7647 -1664.7647 Loop time of 13.3069 on 1 procs for 1000 steps with 2000 atoms Performance: 6.493 ns/day, 3.696 hours/ns, 75.149 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.974 | 12.974 | 12.974 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1133 | 0.1133 | 0.1133 | 0.0 | 0.85 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14698 | 0.14698 | 0.14698 | 0.0 | 1.10 Other | | 0.07272 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278186 ave 278186 max 278186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278186 Ave neighs/atom = 139.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.605002180809, Press = 0.442624067995741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8065.7258 -8065.7258 -8153.1412 -8153.1412 338.30662 338.30662 23418.835 23418.835 -1664.7647 -1664.7647 174000 -8067.3606 -8067.3606 -8155.1604 -8155.1604 339.79437 339.79437 23347.017 23347.017 2592.0056 2592.0056 Loop time of 14.1181 on 1 procs for 1000 steps with 2000 atoms Performance: 6.120 ns/day, 3.922 hours/ns, 70.831 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.866 | 13.866 | 13.866 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05257 | 0.05257 | 0.05257 | 0.0 | 0.37 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.18676 | 0.18676 | 0.18676 | 0.0 | 1.32 Other | | 0.01258 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277834 ave 277834 max 277834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277834 Ave neighs/atom = 138.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.596657441062, Press = 0.157423639933907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8067.3606 -8067.3606 -8155.1604 -8155.1604 339.79437 339.79437 23347.017 23347.017 2592.0056 2592.0056 175000 -8062.4383 -8062.4383 -8151.6767 -8151.6767 345.36195 345.36195 23446.497 23446.497 -3508.062 -3508.062 Loop time of 12.6511 on 1 procs for 1000 steps with 2000 atoms Performance: 6.829 ns/day, 3.514 hours/ns, 79.044 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.368 | 12.368 | 12.368 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033201 | 0.033201 | 0.033201 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18734 | 0.18734 | 0.18734 | 0.0 | 1.48 Other | | 0.06293 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278456 ave 278456 max 278456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278456 Ave neighs/atom = 139.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.611251512368, Press = 0.654611331609932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8062.4383 -8062.4383 -8151.6767 -8151.6767 345.36195 345.36195 23446.497 23446.497 -3508.062 -3508.062 176000 -8066.6713 -8066.6713 -8153.2899 -8153.2899 335.22308 335.22308 23353.551 23353.551 2450.5491 2450.5491 Loop time of 13.336 on 1 procs for 1000 steps with 2000 atoms Performance: 6.479 ns/day, 3.704 hours/ns, 74.985 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.982 | 12.982 | 12.982 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073058 | 0.073058 | 0.073058 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20845 | 0.20845 | 0.20845 | 0.0 | 1.56 Other | | 0.07271 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277678 ave 277678 max 277678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277678 Ave neighs/atom = 138.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.612353996706, Press = 0.183403731867832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8066.6713 -8066.6713 -8153.2899 -8153.2899 335.22308 335.22308 23353.551 23353.551 2450.5491 2450.5491 177000 -8066.8884 -8066.8884 -8153.7509 -8153.7509 336.16675 336.16675 23403.44 23403.44 -1045.2698 -1045.2698 Loop time of 13.5426 on 1 procs for 1000 steps with 2000 atoms Performance: 6.380 ns/day, 3.762 hours/ns, 73.841 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.296 | 13.296 | 13.296 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063802 | 0.063802 | 0.063802 | 0.0 | 0.47 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.17044 | 0.17044 | 0.17044 | 0.0 | 1.26 Other | | 0.0127 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278534 ave 278534 max 278534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278534 Ave neighs/atom = 139.267 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.596499610041, Press = 0.414297017238159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8066.8884 -8066.8884 -8153.7509 -8153.7509 336.16675 336.16675 23403.44 23403.44 -1045.2698 -1045.2698 178000 -8071.2733 -8071.2733 -8155.9255 -8155.9255 327.61276 327.61276 23359.362 23359.362 1427.5562 1427.5562 Loop time of 13.9225 on 1 procs for 1000 steps with 2000 atoms Performance: 6.206 ns/day, 3.867 hours/ns, 71.826 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.469 | 13.469 | 13.469 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13367 | 0.13367 | 0.13367 | 0.0 | 0.96 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24721 | 0.24721 | 0.24721 | 0.0 | 1.78 Other | | 0.07284 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277796 ave 277796 max 277796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277796 Ave neighs/atom = 138.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.58400331476, Press = 0.398232229047128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8071.2733 -8071.2733 -8155.9255 -8155.9255 327.61276 327.61276 23359.362 23359.362 1427.5562 1427.5562 179000 -8067.7214 -8067.7214 -8152.906 -8152.906 329.67314 329.67314 23425.999 23425.999 -2635.6028 -2635.6028 Loop time of 11.7695 on 1 procs for 1000 steps with 2000 atoms Performance: 7.341 ns/day, 3.269 hours/ns, 84.965 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.497 | 11.497 | 11.497 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07303 | 0.07303 | 0.07303 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18652 | 0.18652 | 0.18652 | 0.0 | 1.58 Other | | 0.01246 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278280 ave 278280 max 278280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278280 Ave neighs/atom = 139.14 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.569140405895, Press = 0.14820704962601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8067.7214 -8067.7214 -8152.906 -8152.906 329.67314 329.67314 23425.999 23425.999 -2635.6028 -2635.6028 180000 -8068.3579 -8068.3579 -8155.5743 -8155.5743 337.53665 337.53665 23328.554 23328.554 3833.6325 3833.6325 Loop time of 13.2888 on 1 procs for 1000 steps with 2000 atoms Performance: 6.502 ns/day, 3.691 hours/ns, 75.251 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.944 | 12.944 | 12.944 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093998 | 0.093998 | 0.093998 | 0.0 | 0.71 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2376 | 0.2376 | 0.2376 | 0.0 | 1.79 Other | | 0.01277 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277698 ave 277698 max 277698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277698 Ave neighs/atom = 138.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.573147824323, Press = 0.542892496204581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8068.3579 -8068.3579 -8155.5743 -8155.5743 337.53665 337.53665 23328.554 23328.554 3833.6325 3833.6325 181000 -8071.09 -8071.09 -8154.4328 -8154.4328 322.54523 322.54523 23412.816 23412.816 -1936.6266 -1936.6266 Loop time of 13.2044 on 1 procs for 1000 steps with 2000 atoms Performance: 6.543 ns/day, 3.668 hours/ns, 75.732 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.95 | 12.95 | 12.95 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094197 | 0.094197 | 0.094197 | 0.0 | 0.71 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.14743 | 0.14743 | 0.14743 | 0.0 | 1.12 Other | | 0.01248 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278580 ave 278580 max 278580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278580 Ave neighs/atom = 139.29 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.564673149998, Press = 0.191736296006392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8071.09 -8071.09 -8154.4328 -8154.4328 322.54523 322.54523 23412.816 23412.816 -1936.6266 -1936.6266 182000 -8065.7385 -8065.7385 -8151.7764 -8151.7764 332.97553 332.97553 23375.936 23375.936 1064.6194 1064.6194 Loop time of 13.5638 on 1 procs for 1000 steps with 2000 atoms Performance: 6.370 ns/day, 3.768 hours/ns, 73.725 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.33 | 13.33 | 13.33 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0335 | 0.0335 | 0.0335 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16763 | 0.16763 | 0.16763 | 0.0 | 1.24 Other | | 0.03318 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277804 ave 277804 max 277804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277804 Ave neighs/atom = 138.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.55094337797, Press = 0.500540332525351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8065.7385 -8065.7385 -8151.7764 -8151.7764 332.97553 332.97553 23375.936 23375.936 1064.6194 1064.6194 183000 -8070.592 -8070.592 -8156.9515 -8156.9515 334.22019 334.22019 23386.924 23386.924 -40.621105 -40.621105 Loop time of 14.007 on 1 procs for 1000 steps with 2000 atoms Performance: 6.168 ns/day, 3.891 hours/ns, 71.393 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.711 | 13.711 | 13.711 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094122 | 0.094122 | 0.094122 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1682 | 0.1682 | 0.1682 | 0.0 | 1.20 Other | | 0.03318 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278192 ave 278192 max 278192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278192 Ave neighs/atom = 139.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.539179864468, Press = 0.183909597134161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8070.592 -8070.592 -8156.9515 -8156.9515 334.22019 334.22019 23386.924 23386.924 -40.621105 -40.621105 184000 -8066.9486 -8066.9486 -8154.4402 -8154.4402 338.60138 338.60138 23388.519 23388.519 -45.72133 -45.72133 Loop time of 12.9341 on 1 procs for 1000 steps with 2000 atoms Performance: 6.680 ns/day, 3.593 hours/ns, 77.315 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.667 | 12.667 | 12.667 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055237 | 0.055237 | 0.055237 | 0.0 | 0.43 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.17793 | 0.17793 | 0.17793 | 0.0 | 1.38 Other | | 0.03367 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277890 ave 277890 max 277890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277890 Ave neighs/atom = 138.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.518034617622, Press = 0.531787630711239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8066.9486 -8066.9486 -8154.4402 -8154.4402 338.60138 338.60138 23388.519 23388.519 -45.72133 -45.72133 185000 -8068.4775 -8068.4775 -8153.8375 -8153.8375 330.35224 330.35224 23374.759 23374.759 685.15809 685.15809 Loop time of 13.4051 on 1 procs for 1000 steps with 2000 atoms Performance: 6.445 ns/day, 3.724 hours/ns, 74.598 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.098 | 13.098 | 13.098 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086684 | 0.086684 | 0.086684 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18633 | 0.18633 | 0.18633 | 0.0 | 1.39 Other | | 0.03364 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278000 ave 278000 max 278000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278000 Ave neighs/atom = 139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.512062302578, Press = -0.34724990222156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8068.4775 -8068.4775 -8153.8375 -8153.8375 330.35224 330.35224 23374.759 23374.759 685.15809 685.15809 186000 -8067.7093 -8067.7093 -8151.8188 -8151.8188 325.51223 325.51223 23400.08 23400.08 -913.95572 -913.95572 Loop time of 13.6616 on 1 procs for 1000 steps with 2000 atoms Performance: 6.324 ns/day, 3.795 hours/ns, 73.198 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.296 | 13.296 | 13.296 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094051 | 0.094051 | 0.094051 | 0.0 | 0.69 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.23881 | 0.23881 | 0.23881 | 0.0 | 1.75 Other | | 0.03309 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278048 ave 278048 max 278048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278048 Ave neighs/atom = 139.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.505458549691, Press = 0.851941647381071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8067.7093 -8067.7093 -8151.8188 -8151.8188 325.51223 325.51223 23400.08 23400.08 -913.95572 -913.95572 187000 -8067.277 -8067.277 -8153.0747 -8153.0747 332.04603 332.04603 23381.563 23381.563 361.63531 361.63531 Loop time of 13.3012 on 1 procs for 1000 steps with 2000 atoms Performance: 6.496 ns/day, 3.695 hours/ns, 75.181 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.005 | 13.005 | 13.005 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094548 | 0.094548 | 0.094548 | 0.0 | 0.71 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16921 | 0.16921 | 0.16921 | 0.0 | 1.27 Other | | 0.03288 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278342 ave 278342 max 278342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278342 Ave neighs/atom = 139.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.507495805695, Press = 0.0412718600920073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8067.277 -8067.277 -8153.0747 -8153.0747 332.04603 332.04603 23381.563 23381.563 361.63531 361.63531 188000 -8068.7514 -8068.7514 -8154.151 -8154.151 330.50558 330.50558 23392.086 23392.086 -609.32883 -609.32883 Loop time of 11.7914 on 1 procs for 1000 steps with 2000 atoms Performance: 7.327 ns/day, 3.275 hours/ns, 84.808 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.598 | 11.598 | 11.598 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073351 | 0.073351 | 0.073351 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086801 | 0.086801 | 0.086801 | 0.0 | 0.74 Other | | 0.03279 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278184 ave 278184 max 278184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278184 Ave neighs/atom = 139.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.513957793431, Press = 0.583756796832265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8068.7514 -8068.7514 -8154.151 -8154.151 330.50558 330.50558 23392.086 23392.086 -609.32883 -609.32883 189000 -8064.6882 -8064.6882 -8152.132 -8152.132 338.41627 338.41627 23367.125 23367.125 1374.0204 1374.0204 Loop time of 12.3182 on 1 procs for 1000 steps with 2000 atoms Performance: 7.014 ns/day, 3.422 hours/ns, 81.181 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.094 | 12.094 | 12.094 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043844 | 0.043844 | 0.043844 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16766 | 0.16766 | 0.16766 | 0.0 | 1.36 Other | | 0.01291 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277954 ave 277954 max 277954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277954 Ave neighs/atom = 138.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.527097697566, Press = 0.105608085831984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8064.6882 -8064.6882 -8152.132 -8152.132 338.41627 338.41627 23367.125 23367.125 1374.0204 1374.0204 190000 -8069.3928 -8069.3928 -8154.8972 -8154.8972 330.91072 330.91072 23417.227 23417.227 -2321.9744 -2321.9744 Loop time of 12.1961 on 1 procs for 1000 steps with 2000 atoms Performance: 7.084 ns/day, 3.388 hours/ns, 81.994 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.922 | 11.922 | 11.922 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073164 | 0.073164 | 0.073164 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18818 | 0.18818 | 0.18818 | 0.0 | 1.54 Other | | 0.01262 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278496 ave 278496 max 278496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278496 Ave neighs/atom = 139.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.532265818347, Press = 0.864368207532586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8069.3928 -8069.3928 -8154.8972 -8154.8972 330.91072 330.91072 23417.227 23417.227 -2321.9744 -2321.9744 191000 -8064.4779 -8064.4779 -8152.6416 -8152.6416 341.20246 341.20246 23361.741 23361.741 1623.771 1623.771 Loop time of 12.6337 on 1 procs for 1000 steps with 2000 atoms Performance: 6.839 ns/day, 3.509 hours/ns, 79.154 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.358 | 12.358 | 12.358 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094353 | 0.094353 | 0.094353 | 0.0 | 0.75 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1488 | 0.1488 | 0.1488 | 0.0 | 1.18 Other | | 0.03297 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277700 ave 277700 max 277700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277700 Ave neighs/atom = 138.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.545076125226, Press = -0.0148958050506449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8064.4779 -8064.4779 -8152.6416 -8152.6416 341.20246 341.20246 23361.741 23361.741 1623.771 1623.771 192000 -8066.6488 -8066.6488 -8153.01 -8153.01 334.22687 334.22687 23398.237 23398.237 -757.27363 -757.27363 Loop time of 12.4094 on 1 procs for 1000 steps with 2000 atoms Performance: 6.962 ns/day, 3.447 hours/ns, 80.584 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.213 | 12.213 | 12.213 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033866 | 0.033866 | 0.033866 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12948 | 0.12948 | 0.12948 | 0.0 | 1.04 Other | | 0.03279 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278672 ave 278672 max 278672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278672 Ave neighs/atom = 139.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.549683638841, Press = 0.550339715464261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8066.6488 -8066.6488 -8153.01 -8153.01 334.22687 334.22687 23398.237 23398.237 -757.27363 -757.27363 193000 -8067.1381 -8067.1381 -8152.6527 -8152.6527 330.95011 330.95011 23369.28 23369.28 1652.1715 1652.1715 Loop time of 12.8301 on 1 procs for 1000 steps with 2000 atoms Performance: 6.734 ns/day, 3.564 hours/ns, 77.942 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.427 | 12.427 | 12.427 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075731 | 0.075731 | 0.075731 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29361 | 0.29361 | 0.29361 | 0.0 | 2.29 Other | | 0.03388 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277838 ave 277838 max 277838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277838 Ave neighs/atom = 138.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.560013840899, Press = 0.150028038361168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8067.1381 -8067.1381 -8152.6527 -8152.6527 330.95011 330.95011 23369.28 23369.28 1652.1715 1652.1715 194000 -8064.7103 -8064.7103 -8152.0716 -8152.0716 338.09749 338.09749 23391.151 23391.151 -305.65606 -305.65606 Loop time of 12.7139 on 1 procs for 1000 steps with 2000 atoms Performance: 6.796 ns/day, 3.532 hours/ns, 78.654 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.235 | 12.235 | 12.235 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094788 | 0.094788 | 0.094788 | 0.0 | 0.75 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.35053 | 0.35053 | 0.35053 | 0.0 | 2.76 Other | | 0.0335 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278240 ave 278240 max 278240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278240 Ave neighs/atom = 139.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.558973816356, Press = 0.500218273950642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8064.7103 -8064.7103 -8152.0716 -8152.0716 338.09749 338.09749 23391.151 23391.151 -305.65606 -305.65606 195000 -8067.4476 -8067.4476 -8153.293 -8153.293 332.23052 332.23052 23374.947 23374.947 595.7026 595.7026 Loop time of 12.6007 on 1 procs for 1000 steps with 2000 atoms Performance: 6.857 ns/day, 3.500 hours/ns, 79.360 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.343 | 12.343 | 12.343 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075275 | 0.075275 | 0.075275 | 0.0 | 0.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14959 | 0.14959 | 0.14959 | 0.0 | 1.19 Other | | 0.03323 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278040 ave 278040 max 278040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278040 Ave neighs/atom = 139.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.565621494845, Press = 0.056182243572371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8067.4476 -8067.4476 -8153.293 -8153.293 332.23052 332.23052 23374.947 23374.947 595.7026 595.7026 196000 -8063.0737 -8063.0737 -8151.4341 -8151.4341 341.96413 341.96413 23426.067 23426.067 -2218.0615 -2218.0615 Loop time of 12.6724 on 1 procs for 1000 steps with 2000 atoms Performance: 6.818 ns/day, 3.520 hours/ns, 78.912 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.414 | 12.414 | 12.414 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074374 | 0.074374 | 0.074374 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17059 | 0.17059 | 0.17059 | 0.0 | 1.35 Other | | 0.01321 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278356 ave 278356 max 278356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278356 Ave neighs/atom = 139.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.570557651835, Press = 0.712297763518097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8063.0737 -8063.0737 -8151.4341 -8151.4341 341.96413 341.96413 23426.067 23426.067 -2218.0615 -2218.0615 197000 -8066.4788 -8066.4788 -8152.7818 -8152.7818 334.00156 334.00156 23364.242 23364.242 1550.0239 1550.0239 Loop time of 12.7138 on 1 procs for 1000 steps with 2000 atoms Performance: 6.796 ns/day, 3.532 hours/ns, 78.654 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.315 | 12.315 | 12.315 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074691 | 0.074691 | 0.074691 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29065 | 0.29065 | 0.29065 | 0.0 | 2.29 Other | | 0.03361 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278006 ave 278006 max 278006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278006 Ave neighs/atom = 139.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.586587445555, Press = -0.00678896890165095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8066.4788 -8066.4788 -8152.7818 -8152.7818 334.00156 334.00156 23364.242 23364.242 1550.0239 1550.0239 198000 -8072.1243 -8072.1243 -8154.7393 -8154.7393 319.72868 319.72868 23400.855 23400.855 -976.42965 -976.42965 Loop time of 11.7146 on 1 procs for 1000 steps with 2000 atoms Performance: 7.375 ns/day, 3.254 hours/ns, 85.363 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.46 | 11.46 | 11.46 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053777 | 0.053777 | 0.053777 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16798 | 0.16798 | 0.16798 | 0.0 | 1.43 Other | | 0.033 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278298 ave 278298 max 278298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278298 Ave neighs/atom = 139.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.57609582848, Press = 0.607795773362337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8072.1243 -8072.1243 -8154.7393 -8154.7393 319.72868 319.72868 23400.855 23400.855 -976.42965 -976.42965 199000 -8067.1283 -8067.1283 -8154.1993 -8154.1993 336.97359 336.97359 23382.092 23382.092 283.65411 283.65411 Loop time of 12.4453 on 1 procs for 1000 steps with 2000 atoms Performance: 6.942 ns/day, 3.457 hours/ns, 80.352 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.209 | 12.209 | 12.209 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034232 | 0.034232 | 0.034232 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18929 | 0.18929 | 0.18929 | 0.0 | 1.52 Other | | 0.01301 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277782 ave 277782 max 277782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277782 Ave neighs/atom = 138.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.576391339346, Press = 0.111112426783081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8067.1283 -8067.1283 -8154.1993 -8154.1993 336.97359 336.97359 23382.092 23382.092 283.65411 283.65411 200000 -8066.0404 -8066.0404 -8151.2039 -8151.2039 329.59122 329.59122 23401.426 23401.426 -608.59967 -608.59967 Loop time of 12.2025 on 1 procs for 1000 steps with 2000 atoms Performance: 7.081 ns/day, 3.390 hours/ns, 81.951 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.889 | 11.889 | 11.889 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073078 | 0.073078 | 0.073078 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22786 | 0.22786 | 0.22786 | 0.0 | 1.87 Other | | 0.01267 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277936 ave 277936 max 277936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277936 Ave neighs/atom = 138.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.573079305061, Press = 0.415780957841607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8066.0404 -8066.0404 -8151.2039 -8151.2039 329.59122 329.59122 23401.426 23401.426 -608.59967 -608.59967 201000 -8068.0084 -8068.0084 -8154.0773 -8154.0773 333.09571 333.09571 23378.485 23378.485 768.4183 768.4183 Loop time of 10.2898 on 1 procs for 1000 steps with 2000 atoms Performance: 8.397 ns/day, 2.858 hours/ns, 97.183 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.006 | 10.006 | 10.006 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0933 | 0.0933 | 0.0933 | 0.0 | 0.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1776 | 0.1776 | 0.1776 | 0.0 | 1.73 Other | | 0.01258 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277854 ave 277854 max 277854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277854 Ave neighs/atom = 138.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.574575539423, Press = 0.250552792015457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8068.0084 -8068.0084 -8154.0773 -8154.0773 333.09571 333.09571 23378.485 23378.485 768.4183 768.4183 202000 -8065.3997 -8065.3997 -8152.7141 -8152.7141 337.91546 337.91546 23438.589 23438.589 -3165.125 -3165.125 Loop time of 11.0079 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.844 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.696 | 10.696 | 10.696 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067128 | 0.067128 | 0.067128 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23148 | 0.23148 | 0.23148 | 0.0 | 2.10 Other | | 0.01339 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278144 ave 278144 max 278144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278144 Ave neighs/atom = 139.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.569239070779, Press = -0.00518030006384627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8065.3997 -8065.3997 -8152.7141 -8152.7141 337.91546 337.91546 23438.589 23438.589 -3165.125 -3165.125 203000 -8068.0827 -8068.0827 -8154.0835 -8154.0835 332.8319 332.8319 23346.052 23346.052 2938.5756 2938.5756 Loop time of 11.7582 on 1 procs for 1000 steps with 2000 atoms Performance: 7.348 ns/day, 3.266 hours/ns, 85.047 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.425 | 11.425 | 11.425 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093467 | 0.093467 | 0.093467 | 0.0 | 0.79 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22723 | 0.22723 | 0.22723 | 0.0 | 1.93 Other | | 0.01265 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277362 ave 277362 max 277362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277362 Ave neighs/atom = 138.681 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.57385170375, Press = 0.545117526956648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8068.0827 -8068.0827 -8154.0835 -8154.0835 332.8319 332.8319 23346.052 23346.052 2938.5756 2938.5756 204000 -8069.9736 -8069.9736 -8154.5783 -8154.5783 327.4287 327.4287 23413.631 23413.631 -1840.0998 -1840.0998 Loop time of 10.1175 on 1 procs for 1000 steps with 2000 atoms Performance: 8.540 ns/day, 2.810 hours/ns, 98.838 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9232 | 9.9232 | 9.9232 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05361 | 0.05361 | 0.05361 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12782 | 0.12782 | 0.12782 | 0.0 | 1.26 Other | | 0.0129 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278424 ave 278424 max 278424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278424 Ave neighs/atom = 139.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.560257341349, Press = -0.0595740884661869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8069.9736 -8069.9736 -8154.5783 -8154.5783 327.4287 327.4287 23413.631 23413.631 -1840.0998 -1840.0998 205000 -8070.0404 -8070.0404 -8153.2629 -8153.2629 322.07971 322.07971 23363.123 23363.123 1531.594 1531.594 Loop time of 9.81926 on 1 procs for 1000 steps with 2000 atoms Performance: 8.799 ns/day, 2.728 hours/ns, 101.841 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6038 | 9.6038 | 9.6038 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074096 | 0.074096 | 0.074096 | 0.0 | 0.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12848 | 0.12848 | 0.12848 | 0.0 | 1.31 Other | | 0.01283 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277538 ave 277538 max 277538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277538 Ave neighs/atom = 138.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.556696397624, Press = 0.62058082392173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8070.0404 -8070.0404 -8153.2629 -8153.2629 322.07971 322.07971 23363.123 23363.123 1531.594 1531.594 206000 -8064.2632 -8064.2632 -8153.7643 -8153.7643 346.37871 346.37871 23404.485 23404.485 -1259.1376 -1259.1376 Loop time of 10.1759 on 1 procs for 1000 steps with 2000 atoms Performance: 8.491 ns/day, 2.827 hours/ns, 98.271 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9912 | 9.9912 | 9.9912 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033103 | 0.033103 | 0.033103 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13867 | 0.13867 | 0.13867 | 0.0 | 1.36 Other | | 0.01294 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278344 ave 278344 max 278344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278344 Ave neighs/atom = 139.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.561218790824, Press = 0.0588725294834836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8064.2632 -8064.2632 -8153.7643 -8153.7643 346.37871 346.37871 23404.485 23404.485 -1259.1376 -1259.1376 207000 -8069.789 -8069.789 -8155.2472 -8155.2472 330.73213 330.73213 23385.778 23385.778 -319.41836 -319.41836 Loop time of 10.3522 on 1 procs for 1000 steps with 2000 atoms Performance: 8.346 ns/day, 2.876 hours/ns, 96.597 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.078 | 10.078 | 10.078 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053668 | 0.053668 | 0.053668 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16784 | 0.16784 | 0.16784 | 0.0 | 1.62 Other | | 0.05283 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277892 ave 277892 max 277892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277892 Ave neighs/atom = 138.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.563631412039, Press = 0.461819647775116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8069.789 -8069.789 -8155.2472 -8155.2472 330.73213 330.73213 23385.778 23385.778 -319.41836 -319.41836 208000 -8064.3028 -8064.3028 -8152.8219 -8152.8219 342.57823 342.57823 23388.984 23388.984 101.91453 101.91453 Loop time of 10.7634 on 1 procs for 1000 steps with 2000 atoms Performance: 8.027 ns/day, 2.990 hours/ns, 92.907 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.488 | 10.488 | 10.488 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053541 | 0.053541 | 0.053541 | 0.0 | 0.50 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20932 | 0.20932 | 0.20932 | 0.0 | 1.94 Other | | 0.01257 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277950 ave 277950 max 277950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277950 Ave neighs/atom = 138.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.572432009535, Press = 0.19774316533373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8064.3028 -8064.3028 -8152.8219 -8152.8219 342.57823 342.57823 23388.984 23388.984 101.91453 101.91453 209000 -8068.8359 -8068.8359 -8155.1808 -8155.1808 334.1637 334.1637 23382.495 23382.495 189.33188 189.33188 Loop time of 9.55856 on 1 procs for 1000 steps with 2000 atoms Performance: 9.039 ns/day, 2.655 hours/ns, 104.618 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3269 | 9.3269 | 9.3269 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069786 | 0.069786 | 0.069786 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14919 | 0.14919 | 0.14919 | 0.0 | 1.56 Other | | 0.01267 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277996 ave 277996 max 277996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277996 Ave neighs/atom = 138.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.573395744979, Press = 0.370272121165793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8068.8359 -8068.8359 -8155.1808 -8155.1808 334.1637 334.1637 23382.495 23382.495 189.33188 189.33188 210000 -8063.0345 -8063.0345 -8149.8066 -8149.8066 335.8168 335.8168 23415.16 23415.16 -1609.4196 -1609.4196 Loop time of 11.059 on 1 procs for 1000 steps with 2000 atoms Performance: 7.813 ns/day, 3.072 hours/ns, 90.424 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.806 | 10.806 | 10.806 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03326 | 0.03326 | 0.03326 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18747 | 0.18747 | 0.18747 | 0.0 | 1.70 Other | | 0.03269 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278240 ave 278240 max 278240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278240 Ave neighs/atom = 139.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.578144265434, Press = 0.204671053819241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -8063.0345 -8063.0345 -8149.8066 -8149.8066 335.8168 335.8168 23415.16 23415.16 -1609.4196 -1609.4196 211000 -8065.9465 -8065.9465 -8151.4391 -8151.4391 330.865 330.865 23396.356 23396.356 -59.36133 -59.36133 Loop time of 9.7854 on 1 procs for 1000 steps with 2000 atoms Performance: 8.829 ns/day, 2.718 hours/ns, 102.193 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5124 | 9.5124 | 9.5124 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072885 | 0.072885 | 0.072885 | 0.0 | 0.74 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16737 | 0.16737 | 0.16737 | 0.0 | 1.71 Other | | 0.03274 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278118 ave 278118 max 278118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278118 Ave neighs/atom = 139.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.572667095398, Press = 0.239581699833279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -8065.9465 -8065.9465 -8151.4391 -8151.4391 330.865 330.865 23396.356 23396.356 -59.36133 -59.36133 212000 -8069.6357 -8069.6357 -8154.5742 -8154.5742 328.72069 328.72069 23407.362 23407.362 -1427.9817 -1427.9817 Loop time of 9.36985 on 1 procs for 1000 steps with 2000 atoms Performance: 9.221 ns/day, 2.603 hours/ns, 106.725 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1771 | 9.1771 | 9.1771 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033241 | 0.033241 | 0.033241 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12683 | 0.12683 | 0.12683 | 0.0 | 1.35 Other | | 0.03266 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278062 ave 278062 max 278062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278062 Ave neighs/atom = 139.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.561622359894, Press = 0.19175134459609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -8069.6357 -8069.6357 -8154.5742 -8154.5742 328.72069 328.72069 23407.362 23407.362 -1427.9817 -1427.9817 213000 -8065.886 -8065.886 -8153.1404 -8153.1404 337.68385 337.68385 23368.528 23368.528 1277.1492 1277.1492 Loop time of 8.72509 on 1 procs for 1000 steps with 2000 atoms Performance: 9.902 ns/day, 2.424 hours/ns, 114.612 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4689 | 8.4689 | 8.4689 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054644 | 0.054644 | 0.054644 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18835 | 0.18835 | 0.18835 | 0.0 | 2.16 Other | | 0.01321 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277704 ave 277704 max 277704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277704 Ave neighs/atom = 138.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.554115599896, Press = 0.276740809448499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -8065.886 -8065.886 -8153.1404 -8153.1404 337.68385 337.68385 23368.528 23368.528 1277.1492 1277.1492 214000 -8070.133 -8070.133 -8154.8216 -8154.8216 327.75364 327.75364 23407.687 23407.687 -1732.5726 -1732.5726 Loop time of 9.67427 on 1 procs for 1000 steps with 2000 atoms Performance: 8.931 ns/day, 2.687 hours/ns, 103.367 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4601 | 9.4601 | 9.4601 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033672 | 0.033672 | 0.033672 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16739 | 0.16739 | 0.16739 | 0.0 | 1.73 Other | | 0.01306 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278278 ave 278278 max 278278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278278 Ave neighs/atom = 139.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.541812188675, Press = 0.197397561247839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -8070.133 -8070.133 -8154.8216 -8154.8216 327.75364 327.75364 23407.687 23407.687 -1732.5726 -1732.5726 215000 -8063.1866 -8063.1866 -8152.5035 -8152.5035 345.66543 345.66543 23348.116 23348.116 2704.4318 2704.4318 Loop time of 10.5192 on 1 procs for 1000 steps with 2000 atoms Performance: 8.214 ns/day, 2.922 hours/ns, 95.064 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.245 | 10.245 | 10.245 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094128 | 0.094128 | 0.094128 | 0.0 | 0.89 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16728 | 0.16728 | 0.16728 | 0.0 | 1.59 Other | | 0.01269 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277756 ave 277756 max 277756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277756 Ave neighs/atom = 138.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.550196870228, Press = 0.438679589342755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -8063.1866 -8063.1866 -8152.5035 -8152.5035 345.66543 345.66543 23348.116 23348.116 2704.4318 2704.4318 216000 -8067.4386 -8067.4386 -8154.6048 -8154.6048 337.34202 337.34202 23430.951 23430.951 -2915.8004 -2915.8004 Loop time of 10.4717 on 1 procs for 1000 steps with 2000 atoms Performance: 8.251 ns/day, 2.909 hours/ns, 95.496 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.238 | 10.238 | 10.238 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093066 | 0.093066 | 0.093066 | 0.0 | 0.89 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1076 | 0.1076 | 0.1076 | 0.0 | 1.03 Other | | 0.03267 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278598 ave 278598 max 278598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278598 Ave neighs/atom = 139.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.556120316287, Press = 0.179570510923805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -8067.4386 -8067.4386 -8154.6048 -8154.6048 337.34202 337.34202 23430.951 23430.951 -2915.8004 -2915.8004 217000 -8066.8086 -8066.8086 -8152.2193 -8152.2193 330.54801 330.54801 23352.925 23352.925 2629.4822 2629.4822 Loop time of 10.9725 on 1 procs for 1000 steps with 2000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.137 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.758 | 10.758 | 10.758 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073549 | 0.073549 | 0.073549 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1283 | 0.1283 | 0.1283 | 0.0 | 1.17 Other | | 0.0129 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277472 ave 277472 max 277472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277472 Ave neighs/atom = 138.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.552762629145, Press = 0.388758574199007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -8066.8086 -8066.8086 -8152.2193 -8152.2193 330.54801 330.54801 23352.925 23352.925 2629.4822 2629.4822 218000 -8068.029 -8068.029 -8152.3522 -8152.3522 326.33951 326.33951 23403.372 23403.372 -975.27005 -975.27005 Loop time of 11.1531 on 1 procs for 1000 steps with 2000 atoms Performance: 7.747 ns/day, 3.098 hours/ns, 89.661 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035585 | 0.035585 | 0.035585 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20758 | 0.20758 | 0.20758 | 0.0 | 1.86 Other | | 0.03362 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278674 ave 278674 max 278674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278674 Ave neighs/atom = 139.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.565263444545, Press = 0.202986502492466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -8068.029 -8068.029 -8152.3522 -8152.3522 326.33951 326.33951 23403.372 23403.372 -975.27005 -975.27005 219000 -8065.2887 -8065.2887 -8151.6965 -8151.6965 334.40716 334.40716 23377.456 23377.456 1079.7886 1079.7886 Loop time of 12.0905 on 1 procs for 1000 steps with 2000 atoms Performance: 7.146 ns/day, 3.358 hours/ns, 82.709 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.837 | 11.837 | 11.837 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093046 | 0.093046 | 0.093046 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12843 | 0.12843 | 0.12843 | 0.0 | 1.06 Other | | 0.03246 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277966 ave 277966 max 277966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277966 Ave neighs/atom = 138.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.561951369273, Press = 0.317307099016338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -8065.2887 -8065.2887 -8151.6965 -8151.6965 334.40716 334.40716 23377.456 23377.456 1079.7886 1079.7886 220000 -8070.6338 -8070.6338 -8156.2346 -8156.2346 331.28396 331.28396 23397.221 23397.221 -1087.2778 -1087.2778 Loop time of 12.1011 on 1 procs for 1000 steps with 2000 atoms Performance: 7.140 ns/day, 3.361 hours/ns, 82.637 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.847 | 11.847 | 11.847 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053386 | 0.053386 | 0.053386 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18783 | 0.18783 | 0.18783 | 0.0 | 1.55 Other | | 0.01255 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278542 ave 278542 max 278542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278542 Ave neighs/atom = 139.271 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.54551174312, Press = 0.0176419931182719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -8070.6338 -8070.6338 -8156.2346 -8156.2346 331.28396 331.28396 23397.221 23397.221 -1087.2778 -1087.2778 221000 -8066.7627 -8066.7627 -8153.861 -8153.861 337.07946 337.07946 23360.886 23360.886 1760.6801 1760.6801 Loop time of 12.1014 on 1 procs for 1000 steps with 2000 atoms Performance: 7.140 ns/day, 3.361 hours/ns, 82.635 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.886 | 11.886 | 11.886 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035395 | 0.035395 | 0.035395 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16708 | 0.16708 | 0.16708 | 0.0 | 1.38 Other | | 0.01286 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277760 ave 277760 max 277760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277760 Ave neighs/atom = 138.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.54123383982, Press = 0.314462768390694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -8066.7627 -8066.7627 -8153.861 -8153.861 337.07946 337.07946 23360.886 23360.886 1760.6801 1760.6801 222000 -8063.8265 -8063.8265 -8151.3512 -8151.3512 338.72951 338.72951 23443.088 23443.088 -3332.8294 -3332.8294 Loop time of 11.2842 on 1 procs for 1000 steps with 2000 atoms Performance: 7.657 ns/day, 3.135 hours/ns, 88.619 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.072 | 11.072 | 11.072 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03314 | 0.03314 | 0.03314 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14643 | 0.14643 | 0.14643 | 0.0 | 1.30 Other | | 0.03247 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278448 ave 278448 max 278448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278448 Ave neighs/atom = 139.224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.538846238193, Press = 0.00859473427580775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -8063.8265 -8063.8265 -8151.3512 -8151.3512 338.72951 338.72951 23443.088 23443.088 -3332.8294 -3332.8294 223000 -8067.7447 -8067.7447 -8151.5334 -8151.5334 324.2709 324.2709 23335.823 23335.823 3790.194 3790.194 Loop time of 11.4919 on 1 procs for 1000 steps with 2000 atoms Performance: 7.518 ns/day, 3.192 hours/ns, 87.018 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.22 | 11.22 | 11.22 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072825 | 0.072825 | 0.072825 | 0.0 | 0.63 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.18641 | 0.18641 | 0.18641 | 0.0 | 1.62 Other | | 0.01258 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277564 ave 277564 max 277564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277564 Ave neighs/atom = 138.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.540287857913, Press = 0.543909161021632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -8067.7447 -8067.7447 -8151.5334 -8151.5334 324.2709 324.2709 23335.823 23335.823 3790.194 3790.194 224000 -8067.6505 -8067.6505 -8152.33 -8152.33 327.71838 327.71838 23418.276 23418.276 -2237.0532 -2237.0532 Loop time of 12.0249 on 1 procs for 1000 steps with 2000 atoms Performance: 7.185 ns/day, 3.340 hours/ns, 83.161 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.771 | 11.771 | 11.771 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093235 | 0.093235 | 0.093235 | 0.0 | 0.78 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14736 | 0.14736 | 0.14736 | 0.0 | 1.23 Other | | 0.01291 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278868 ave 278868 max 278868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278868 Ave neighs/atom = 139.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.529464710285, Press = 0.0423168968061139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -8067.6505 -8067.6505 -8152.33 -8152.33 327.71838 327.71838 23418.276 23418.276 -2237.0532 -2237.0532 225000 -8068.4779 -8068.4779 -8155.4327 -8155.4327 336.52381 336.52381 23367.11 23367.11 1206.9199 1206.9199 Loop time of 11.298 on 1 procs for 1000 steps with 2000 atoms Performance: 7.647 ns/day, 3.138 hours/ns, 88.511 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.085 | 11.085 | 11.085 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072962 | 0.072962 | 0.072962 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10731 | 0.10731 | 0.10731 | 0.0 | 0.95 Other | | 0.03273 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278064 ave 278064 max 278064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278064 Ave neighs/atom = 139.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.535378785778, Press = 0.370741124921194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -8068.4779 -8068.4779 -8155.4327 -8155.4327 336.52381 336.52381 23367.11 23367.11 1206.9199 1206.9199 226000 -8070.0131 -8070.0131 -8154.7631 -8154.7631 327.99103 327.99103 23413.096 23413.096 -1672.0036 -1672.0036 Loop time of 11.2337 on 1 procs for 1000 steps with 2000 atoms Performance: 7.691 ns/day, 3.120 hours/ns, 89.018 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.007 | 11.007 | 11.007 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10438 | 0.10438 | 0.10438 | 0.0 | 0.93 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.96 Other | | 0.01448 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278204 ave 278204 max 278204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278204 Ave neighs/atom = 139.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.539329882948, Press = 0.203641353412626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -8070.0131 -8070.0131 -8154.7631 -8154.7631 327.99103 327.99103 23413.096 23413.096 -1672.0036 -1672.0036 227000 -8062.0965 -8062.0965 -8151.595 -8151.595 346.36823 346.36823 23363.162 23363.162 2047.2432 2047.2432 Loop time of 11.2971 on 1 procs for 1000 steps with 2000 atoms Performance: 7.648 ns/day, 3.138 hours/ns, 88.519 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.001 | 11.001 | 11.001 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072825 | 0.072825 | 0.072825 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19004 | 0.19004 | 0.19004 | 0.0 | 1.68 Other | | 0.03295 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277870 ave 277870 max 277870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277870 Ave neighs/atom = 138.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.540927491948, Press = 0.165785615374767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -8062.0965 -8062.0965 -8151.595 -8151.595 346.36823 346.36823 23363.162 23363.162 2047.2432 2047.2432 228000 -8069.3625 -8069.3625 -8153.7094 -8153.7094 326.43132 326.43132 23437.163 23437.163 -3601.7714 -3601.7714 Loop time of 11.0106 on 1 procs for 1000 steps with 2000 atoms Performance: 7.847 ns/day, 3.058 hours/ns, 90.822 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.807 | 10.807 | 10.807 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082981 | 0.082981 | 0.082981 | 0.0 | 0.75 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10784 | 0.10784 | 0.10784 | 0.0 | 0.98 Other | | 0.01294 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278716 ave 278716 max 278716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278716 Ave neighs/atom = 139.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.548285316804, Press = 0.0886751027108681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -8069.3625 -8069.3625 -8153.7094 -8153.7094 326.43132 326.43132 23437.163 23437.163 -3601.7714 -3601.7714 229000 -8069.5663 -8069.5663 -8153.0796 -8153.0796 323.20512 323.20512 23323.954 23323.954 4141.3638 4141.3638 Loop time of 12.1397 on 1 procs for 1000 steps with 2000 atoms Performance: 7.117 ns/day, 3.372 hours/ns, 82.374 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.908 | 11.908 | 11.908 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053204 | 0.053204 | 0.053204 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14621 | 0.14621 | 0.14621 | 0.0 | 1.20 Other | | 0.03279 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277556 ave 277556 max 277556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277556 Ave neighs/atom = 138.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.544509641864, Press = 0.460208640728856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -8069.5663 -8069.5663 -8153.0796 -8153.0796 323.20512 323.20512 23323.954 23323.954 4141.3638 4141.3638 230000 -8069.8555 -8069.8555 -8155.012 -8155.012 329.56447 329.56447 23396.074 23396.074 -1096.6455 -1096.6455 Loop time of 10.4875 on 1 procs for 1000 steps with 2000 atoms Performance: 8.238 ns/day, 2.913 hours/ns, 95.352 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.279 | 10.279 | 10.279 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049648 | 0.049648 | 0.049648 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14628 | 0.14628 | 0.14628 | 0.0 | 1.39 Other | | 0.01264 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279114 ave 279114 max 279114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279114 Ave neighs/atom = 139.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.540580686017, Press = 0.150368515756529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -8069.8555 -8069.8555 -8155.012 -8155.012 329.56447 329.56447 23396.074 23396.074 -1096.6455 -1096.6455 231000 -8065.7989 -8065.7989 -8155.3047 -8155.3047 346.39674 346.39674 23374.253 23374.253 660.06905 660.06905 Loop time of 9.09392 on 1 procs for 1000 steps with 2000 atoms Performance: 9.501 ns/day, 2.526 hours/ns, 109.964 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8815 | 8.8815 | 8.8815 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032896 | 0.032896 | 0.032896 | 0.0 | 0.36 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.16669 | 0.16669 | 0.16669 | 0.0 | 1.83 Other | | 0.01282 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277876 ave 277876 max 277876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277876 Ave neighs/atom = 138.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.53194139391, Press = 0.337458080195575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -8065.7989 -8065.7989 -8155.3047 -8155.3047 346.39674 346.39674 23374.253 23374.253 660.06905 660.06905 232000 -8063.3297 -8063.3297 -8151.4026 -8151.4026 340.85105 340.85105 23391.496 23391.496 46.787598 46.787598 Loop time of 9.72515 on 1 procs for 1000 steps with 2000 atoms Performance: 8.884 ns/day, 2.701 hours/ns, 102.826 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5515 | 9.5515 | 9.5515 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033395 | 0.033395 | 0.033395 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12746 | 0.12746 | 0.12746 | 0.0 | 1.31 Other | | 0.01273 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278332 ave 278332 max 278332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278332 Ave neighs/atom = 139.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.525321886391, Press = 0.13793199826718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -8063.3297 -8063.3297 -8151.4026 -8151.4026 340.85105 340.85105 23391.496 23391.496 46.787598 46.787598 233000 -8068.3459 -8068.3459 -8154.5504 -8154.5504 333.62057 333.62057 23394.62 23394.62 -628.69117 -628.69117 Loop time of 8.72467 on 1 procs for 1000 steps with 2000 atoms Performance: 9.903 ns/day, 2.424 hours/ns, 114.618 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5101 | 8.5101 | 8.5101 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053679 | 0.053679 | 0.053679 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 1.70 Other | | 0.01287 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277952 ave 277952 max 277952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277952 Ave neighs/atom = 138.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.539807533069, Press = 0.431885658170117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -8068.3459 -8068.3459 -8154.5504 -8154.5504 333.62057 333.62057 23394.62 23394.62 -628.69117 -628.69117 234000 -8068.0732 -8068.0732 -8154.9397 -8154.9397 336.18209 336.18209 23378.994 23378.994 611.41902 611.41902 Loop time of 11.4299 on 1 procs for 1000 steps with 2000 atoms Performance: 7.559 ns/day, 3.175 hours/ns, 87.490 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.168 | 11.168 | 11.168 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055467 | 0.055467 | 0.055467 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19344 | 0.19344 | 0.19344 | 0.0 | 1.69 Other | | 0.01318 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277982 ave 277982 max 277982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277982 Ave neighs/atom = 138.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.539931931164, Press = -0.0164207105174747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -8068.0732 -8068.0732 -8154.9397 -8154.9397 336.18209 336.18209 23378.994 23378.994 611.41902 611.41902 235000 -8067.5326 -8067.5326 -8155.3071 -8155.3071 339.69639 339.69639 23391.456 23391.456 -464.76742 -464.76742 Loop time of 10.7054 on 1 procs for 1000 steps with 2000 atoms Performance: 8.071 ns/day, 2.974 hours/ns, 93.411 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.428 | 10.428 | 10.428 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093404 | 0.093404 | 0.093404 | 0.0 | 0.87 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15068 | 0.15068 | 0.15068 | 0.0 | 1.41 Other | | 0.03313 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278098 ave 278098 max 278098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278098 Ave neighs/atom = 139.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.536939327069, Press = 0.550883758656121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -8067.5326 -8067.5326 -8155.3071 -8155.3071 339.69639 339.69639 23391.456 23391.456 -464.76742 -464.76742 236000 -8068.9492 -8068.9492 -8153.0749 -8153.0749 325.57516 325.57516 23378.26 23378.26 529.88318 529.88318 Loop time of 10.5049 on 1 procs for 1000 steps with 2000 atoms Performance: 8.225 ns/day, 2.918 hours/ns, 95.194 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.331 | 10.331 | 10.331 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033637 | 0.033637 | 0.033637 | 0.0 | 0.32 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12746 | 0.12746 | 0.12746 | 0.0 | 1.21 Other | | 0.01273 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278122 ave 278122 max 278122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278122 Ave neighs/atom = 139.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.522320087319, Press = -0.212032859629315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -8068.9492 -8068.9492 -8153.0749 -8153.0749 325.57516 325.57516 23378.26 23378.26 529.88318 529.88318 237000 -8067.7766 -8067.7766 -8154.5006 -8154.5006 335.63061 335.63061 23386.66 23386.66 124.99858 124.99858 Loop time of 9.33362 on 1 procs for 1000 steps with 2000 atoms Performance: 9.257 ns/day, 2.593 hours/ns, 107.140 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.142 | 9.142 | 9.142 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072763 | 0.072763 | 0.072763 | 0.0 | 0.78 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10635 | 0.10635 | 0.10635 | 0.0 | 1.14 Other | | 0.01249 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278256 ave 278256 max 278256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278256 Ave neighs/atom = 139.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.514439632474, Press = 0.466938316889161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -8067.7766 -8067.7766 -8154.5006 -8154.5006 335.63061 335.63061 23386.66 23386.66 124.99858 124.99858 238000 -8066.3098 -8066.3098 -8152.2873 -8152.2873 332.7418 332.7418 23381.601 23381.601 567.52048 567.52048 Loop time of 11.4878 on 1 procs for 1000 steps with 2000 atoms Performance: 7.521 ns/day, 3.191 hours/ns, 87.049 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.275 | 11.275 | 11.275 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053417 | 0.053417 | 0.053417 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12647 | 0.12647 | 0.12647 | 0.0 | 1.10 Other | | 0.0326 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277870 ave 277870 max 277870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277870 Ave neighs/atom = 138.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.498877099518, Press = 0.0628867591750699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -8066.3098 -8066.3098 -8152.2873 -8152.2873 332.7418 332.7418 23381.601 23381.601 567.52048 567.52048 239000 -8070.4757 -8070.4757 -8153.7563 -8153.7563 322.30466 322.30466 23397.405 23397.405 -727.62864 -727.62864 Loop time of 11.1045 on 1 procs for 1000 steps with 2000 atoms Performance: 7.781 ns/day, 3.085 hours/ns, 90.053 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.791 | 10.791 | 10.791 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053212 | 0.053212 | 0.053212 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22706 | 0.22706 | 0.22706 | 0.0 | 2.04 Other | | 0.03315 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278090 ave 278090 max 278090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278090 Ave neighs/atom = 139.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.491656896244, Press = 0.337902702695563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -8070.4757 -8070.4757 -8153.7563 -8153.7563 322.30466 322.30466 23397.405 23397.405 -727.62864 -727.62864 240000 -8065.9194 -8065.9194 -8152.7768 -8152.7768 336.14745 336.14745 23383.027 23383.027 307.39996 307.39996 Loop time of 10.7131 on 1 procs for 1000 steps with 2000 atoms Performance: 8.065 ns/day, 2.976 hours/ns, 93.344 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.468 | 10.468 | 10.468 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10421 | 0.10421 | 0.10421 | 0.0 | 0.97 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12738 | 0.12738 | 0.12738 | 0.0 | 1.19 Other | | 0.01332 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277784 ave 277784 max 277784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277784 Ave neighs/atom = 138.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.48883739385, Press = -0.0482011720495124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -8065.9194 -8065.9194 -8152.7768 -8152.7768 336.14745 336.14745 23383.027 23383.027 307.39996 307.39996 241000 -8067.8201 -8067.8201 -8153.4744 -8153.4744 331.49131 331.49131 23421.577 23421.577 -2312.1917 -2312.1917 Loop time of 11.6217 on 1 procs for 1000 steps with 2000 atoms Performance: 7.434 ns/day, 3.228 hours/ns, 86.046 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.368 | 11.368 | 11.368 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053151 | 0.053151 | 0.053151 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18776 | 0.18776 | 0.18776 | 0.0 | 1.62 Other | | 0.01288 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277940 ave 277940 max 277940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277940 Ave neighs/atom = 138.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.489626074139, Press = 0.701369796261647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -8067.8201 -8067.8201 -8153.4744 -8153.4744 331.49131 331.49131 23421.577 23421.577 -2312.1917 -2312.1917 242000 -8064.0692 -8064.0692 -8152.2073 -8152.2073 341.10354 341.10354 23368.891 23368.891 1725.7111 1725.7111 Loop time of 10.1423 on 1 procs for 1000 steps with 2000 atoms Performance: 8.519 ns/day, 2.817 hours/ns, 98.597 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9493 | 9.9493 | 9.9493 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053017 | 0.053017 | 0.053017 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10714 | 0.10714 | 0.10714 | 0.0 | 1.06 Other | | 0.03283 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277788 ave 277788 max 277788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277788 Ave neighs/atom = 138.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.496365807608, Press = -0.265297086890298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -8064.0692 -8064.0692 -8152.2073 -8152.2073 341.10354 341.10354 23368.891 23368.891 1725.7111 1725.7111 243000 -8067.5157 -8067.5157 -8153.3503 -8153.3503 332.18891 332.18891 23417.192 23417.192 -1962.4133 -1962.4133 Loop time of 10.4037 on 1 procs for 1000 steps with 2000 atoms Performance: 8.305 ns/day, 2.890 hours/ns, 96.119 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.191 | 10.191 | 10.191 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053 | 0.053 | 0.053 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14695 | 0.14695 | 0.14695 | 0.0 | 1.41 Other | | 0.01292 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278426 ave 278426 max 278426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278426 Ave neighs/atom = 139.213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.509235793681, Press = 0.513822219506681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -8067.5157 -8067.5157 -8153.3503 -8153.3503 332.18891 332.18891 23417.192 23417.192 -1962.4133 -1962.4133 244000 -8065.1439 -8065.1439 -8152.9223 -8152.9223 339.71174 339.71174 23371.813 23371.813 1065.2016 1065.2016 Loop time of 11.8728 on 1 procs for 1000 steps with 2000 atoms Performance: 7.277 ns/day, 3.298 hours/ns, 84.226 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.639 | 11.639 | 11.639 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033317 | 0.033317 | 0.033317 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18777 | 0.18777 | 0.18777 | 0.0 | 1.58 Other | | 0.01314 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277720 ave 277720 max 277720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277720 Ave neighs/atom = 138.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.508835157615, Press = -0.0336782648095592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -8065.1439 -8065.1439 -8152.9223 -8152.9223 339.71174 339.71174 23371.813 23371.813 1065.2016 1065.2016 245000 -8069.7012 -8069.7012 -8153.8066 -8153.8066 325.49662 325.49662 23398.914 23398.914 -502.27956 -502.27956 Loop time of 10.2767 on 1 procs for 1000 steps with 2000 atoms Performance: 8.407 ns/day, 2.855 hours/ns, 97.308 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.061 | 10.061 | 10.061 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074186 | 0.074186 | 0.074186 | 0.0 | 0.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12816 | 0.12816 | 0.12816 | 0.0 | 1.25 Other | | 0.01319 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278224 ave 278224 max 278224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278224 Ave neighs/atom = 139.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.497099572788, Press = 0.430586878652678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -8069.7012 -8069.7012 -8153.8066 -8153.8066 325.49662 325.49662 23398.914 23398.914 -502.27956 -502.27956 246000 -8070.1143 -8070.1143 -8154.6945 -8154.6945 327.33423 327.33423 23380.823 23380.823 664.60652 664.60652 Loop time of 9.22961 on 1 procs for 1000 steps with 2000 atoms Performance: 9.361 ns/day, 2.564 hours/ns, 108.347 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0333 | 9.0333 | 9.0333 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053509 | 0.053509 | 0.053509 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10992 | 0.10992 | 0.10992 | 0.0 | 1.19 Other | | 0.03284 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278024 ave 278024 max 278024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278024 Ave neighs/atom = 139.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.486818887431, Press = 0.107350878075579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -8070.1143 -8070.1143 -8154.6945 -8154.6945 327.33423 327.33423 23380.823 23380.823 664.60652 664.60652 247000 -8067.2296 -8067.2296 -8152.8712 -8152.8712 331.44176 331.44176 23401.768 23401.768 -394.92685 -394.92685 Loop time of 9.32005 on 1 procs for 1000 steps with 2000 atoms Performance: 9.270 ns/day, 2.589 hours/ns, 107.296 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1635 | 9.1635 | 9.1635 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05441 | 0.05441 | 0.05441 | 0.0 | 0.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.088915 | 0.088915 | 0.088915 | 0.0 | 0.95 Other | | 0.01317 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278024 ave 278024 max 278024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278024 Ave neighs/atom = 139.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.478995953507, Press = 0.423417637870043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -8067.2296 -8067.2296 -8152.8712 -8152.8712 331.44176 331.44176 23401.768 23401.768 -394.92685 -394.92685 248000 -8072.8889 -8072.8889 -8154.6024 -8154.6024 316.23965 316.23965 23370.685 23370.685 944.83241 944.83241 Loop time of 11.1454 on 1 procs for 1000 steps with 2000 atoms Performance: 7.752 ns/day, 3.096 hours/ns, 89.723 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053403 | 0.053403 | 0.053403 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20753 | 0.20753 | 0.20753 | 0.0 | 1.86 Other | | 0.05306 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277792 ave 277792 max 277792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277792 Ave neighs/atom = 138.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.461278629198, Press = -0.215158030057331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -8072.8889 -8072.8889 -8154.6024 -8154.6024 316.23965 316.23965 23370.685 23370.685 944.83241 944.83241 249000 -8066.2104 -8066.2104 -8152.8725 -8152.8725 335.39141 335.39141 23413.018 23413.018 -1515.2264 -1515.2264 Loop time of 12.249 on 1 procs for 1000 steps with 2000 atoms Performance: 7.054 ns/day, 3.403 hours/ns, 81.639 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.014 | 12.014 | 12.014 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035112 | 0.035112 | 0.035112 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18693 | 0.18693 | 0.18693 | 0.0 | 1.53 Other | | 0.01296 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278262 ave 278262 max 278262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278262 Ave neighs/atom = 139.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.459131413363, Press = 0.807989262010246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -8066.2104 -8066.2104 -8152.8725 -8152.8725 335.39141 335.39141 23413.018 23413.018 -1515.2264 -1515.2264 250000 -8069.4883 -8069.4883 -8154.8854 -8154.8854 330.49585 330.49585 23371.512 23371.512 846.28684 846.28684 Loop time of 10.5331 on 1 procs for 1000 steps with 2000 atoms Performance: 8.203 ns/day, 2.926 hours/ns, 94.938 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.338 | 10.338 | 10.338 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034159 | 0.034159 | 0.034159 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14737 | 0.14737 | 0.14737 | 0.0 | 1.40 Other | | 0.01325 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277636 ave 277636 max 277636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277636 Ave neighs/atom = 138.818 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.469492961079, Press = -0.0357941667055356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -8069.4883 -8069.4883 -8154.8854 -8154.8854 330.49585 330.49585 23371.512 23371.512 846.28684 846.28684 251000 -8069.3381 -8069.3381 -8156.3413 -8156.3413 336.71124 336.71124 23396.224 23396.224 -1056.7741 -1056.7741 Loop time of 12.1413 on 1 procs for 1000 steps with 2000 atoms Performance: 7.116 ns/day, 3.373 hours/ns, 82.364 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.868 | 11.868 | 11.868 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073546 | 0.073546 | 0.073546 | 0.0 | 0.61 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18645 | 0.18645 | 0.18645 | 0.0 | 1.54 Other | | 0.01279 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278210 ave 278210 max 278210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278210 Ave neighs/atom = 139.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.469519341959, Press = 0.402724242372525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -8069.3381 -8069.3381 -8156.3413 -8156.3413 336.71124 336.71124 23396.224 23396.224 -1056.7741 -1056.7741 252000 -8066.2652 -8066.2652 -8153.0696 -8153.0696 335.94229 335.94229 23379.394 23379.394 648.80818 648.80818 Loop time of 11.6843 on 1 procs for 1000 steps with 2000 atoms Performance: 7.395 ns/day, 3.246 hours/ns, 85.585 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.451 | 11.451 | 11.451 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072895 | 0.072895 | 0.072895 | 0.0 | 0.62 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.14738 | 0.14738 | 0.14738 | 0.0 | 1.26 Other | | 0.01289 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277808 ave 277808 max 277808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277808 Ave neighs/atom = 138.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.470786449701, Press = 0.0740737638894539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -8066.2652 -8066.2652 -8153.0696 -8153.0696 335.94229 335.94229 23379.394 23379.394 648.80818 648.80818 253000 -8068.3351 -8068.3351 -8154.0934 -8154.0934 331.89353 331.89353 23398.63 23398.63 -699.02568 -699.02568 Loop time of 10.7001 on 1 procs for 1000 steps with 2000 atoms Performance: 8.075 ns/day, 2.972 hours/ns, 93.457 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.508 | 10.508 | 10.508 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052724 | 0.052724 | 0.052724 | 0.0 | 0.49 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12657 | 0.12657 | 0.12657 | 0.0 | 1.18 Other | | 0.01233 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278284 ave 278284 max 278284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278284 Ave neighs/atom = 139.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.468910144063, Press = 0.520025172010017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -8068.3351 -8068.3351 -8154.0934 -8154.0934 331.89353 331.89353 23398.63 23398.63 -699.02568 -699.02568 254000 -8064.69 -8064.69 -8153.347 -8153.347 343.11159 343.11159 23368.011 23368.011 1632.4118 1632.4118 Loop time of 9.99782 on 1 procs for 1000 steps with 2000 atoms Performance: 8.642 ns/day, 2.777 hours/ns, 100.022 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.765 | 9.765 | 9.765 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073452 | 0.073452 | 0.073452 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1467 | 0.1467 | 0.1467 | 0.0 | 1.47 Other | | 0.01263 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277840 ave 277840 max 277840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277840 Ave neighs/atom = 138.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.465742294663, Press = -0.246907780391353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -8064.69 -8064.69 -8153.347 -8153.347 343.11159 343.11159 23368.011 23368.011 1632.4118 1632.4118 255000 -8070.6132 -8070.6132 -8154.693 -8154.693 325.39773 325.39773 23400.285 23400.285 -883.48148 -883.48148 Loop time of 9.26924 on 1 procs for 1000 steps with 2000 atoms Performance: 9.321 ns/day, 2.575 hours/ns, 107.884 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0555 | 9.0555 | 9.0555 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073539 | 0.073539 | 0.073539 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1275 | 0.1275 | 0.1275 | 0.0 | 1.38 Other | | 0.01265 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278442 ave 278442 max 278442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278442 Ave neighs/atom = 139.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.460681768779, Press = 0.644033688875375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -8070.6132 -8070.6132 -8154.693 -8154.693 325.39773 325.39773 23400.285 23400.285 -883.48148 -883.48148 256000 -8066.593 -8066.593 -8151.9214 -8151.9214 330.22967 330.22967 23369.908 23369.908 1349.5066 1349.5066 Loop time of 9.65763 on 1 procs for 1000 steps with 2000 atoms Performance: 8.946 ns/day, 2.683 hours/ns, 103.545 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4416 | 9.4416 | 9.4416 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052675 | 0.052675 | 0.052675 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 1.56 Other | | 0.01275 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277644 ave 277644 max 277644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277644 Ave neighs/atom = 138.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.462865804926, Press = 0.0293232439120318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -8066.593 -8066.593 -8151.9214 -8151.9214 330.22967 330.22967 23369.908 23369.908 1349.5066 1349.5066 257000 -8064.9219 -8064.9219 -8151.83 -8151.83 336.34336 336.34336 23404.411 23404.411 -805.20362 -805.20362 Loop time of 9.58431 on 1 procs for 1000 steps with 2000 atoms Performance: 9.015 ns/day, 2.662 hours/ns, 104.337 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4327 | 9.4327 | 9.4327 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032331 | 0.032331 | 0.032331 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10605 | 0.10605 | 0.10605 | 0.0 | 1.11 Other | | 0.01319 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278402 ave 278402 max 278402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278402 Ave neighs/atom = 139.201 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.459424237717, Press = 0.547245324557934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -8064.9219 -8064.9219 -8151.83 -8151.83 336.34336 336.34336 23404.411 23404.411 -805.20362 -805.20362 258000 -8065.3271 -8065.3271 -8154.0504 -8154.0504 343.36849 343.36849 23392.88 23392.88 -458.55824 -458.55824 Loop time of 9.3851 on 1 procs for 1000 steps with 2000 atoms Performance: 9.206 ns/day, 2.607 hours/ns, 106.552 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2121 | 9.2121 | 9.2121 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033571 | 0.033571 | 0.033571 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10684 | 0.10684 | 0.10684 | 0.0 | 1.14 Other | | 0.03255 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277826 ave 277826 max 277826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277826 Ave neighs/atom = 138.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.473512365554, Press = 0.112817518110154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -8065.3271 -8065.3271 -8154.0504 -8154.0504 343.36849 343.36849 23392.88 23392.88 -458.55824 -458.55824 259000 -8066.5264 -8066.5264 -8151.7723 -8151.7723 329.91044 329.91044 23382.343 23382.343 479.93423 479.93423 Loop time of 9.20461 on 1 procs for 1000 steps with 2000 atoms Performance: 9.387 ns/day, 2.557 hours/ns, 108.641 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0124 | 9.0124 | 9.0124 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053095 | 0.053095 | 0.053095 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10608 | 0.10608 | 0.10608 | 0.0 | 1.15 Other | | 0.03303 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278252 ave 278252 max 278252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278252 Ave neighs/atom = 139.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.474514858457, Press = 0.335119212142798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -8066.5264 -8066.5264 -8151.7723 -8151.7723 329.91044 329.91044 23382.343 23382.343 479.93423 479.93423 260000 -8066.3529 -8066.3529 -8153.7374 -8153.7374 338.18733 338.18733 23376.155 23376.155 943.97804 943.97804 Loop time of 8.94534 on 1 procs for 1000 steps with 2000 atoms Performance: 9.659 ns/day, 2.485 hours/ns, 111.790 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7321 | 8.7321 | 8.7321 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052819 | 0.052819 | 0.052819 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14749 | 0.14749 | 0.14749 | 0.0 | 1.65 Other | | 0.01287 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278048 ave 278048 max 278048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278048 Ave neighs/atom = 139.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.486111150989, Press = 0.165563337958168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -8066.3529 -8066.3529 -8153.7374 -8153.7374 338.18733 338.18733 23376.155 23376.155 943.97804 943.97804 261000 -8066.98 -8066.98 -8153.0843 -8153.0843 333.23259 333.23259 23389.228 23389.228 -452.17136 -452.17136 Loop time of 10.1611 on 1 procs for 1000 steps with 2000 atoms Performance: 8.503 ns/day, 2.823 hours/ns, 98.415 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9296 | 9.9296 | 9.9296 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052412 | 0.052412 | 0.052412 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14658 | 0.14658 | 0.14658 | 0.0 | 1.44 Other | | 0.03243 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277914 ave 277914 max 277914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277914 Ave neighs/atom = 138.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.486749851763, Press = 0.422167725432998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -8066.98 -8066.98 -8153.0843 -8153.0843 333.23259 333.23259 23389.228 23389.228 -452.17136 -452.17136 262000 -8065.9995 -8065.9995 -8151.3328 -8151.3328 330.24877 330.24877 23374.297 23374.297 1152.5024 1152.5024 Loop time of 10.0911 on 1 procs for 1000 steps with 2000 atoms Performance: 8.562 ns/day, 2.803 hours/ns, 99.097 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8194 | 9.8194 | 9.8194 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093116 | 0.093116 | 0.093116 | 0.0 | 0.92 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16611 | 0.16611 | 0.16611 | 0.0 | 1.65 Other | | 0.01242 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278164 ave 278164 max 278164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278164 Ave neighs/atom = 139.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.483224877418, Press = 0.203784696884946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -8065.9995 -8065.9995 -8151.3328 -8151.3328 330.24877 330.24877 23374.297 23374.297 1152.5024 1152.5024 263000 -8070.8253 -8070.8253 -8154.8084 -8154.8084 325.0232 325.0232 23411.033 23411.033 -1962.9202 -1962.9202 Loop time of 12.6607 on 1 procs for 1000 steps with 2000 atoms Performance: 6.824 ns/day, 3.517 hours/ns, 78.984 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.438 | 12.438 | 12.438 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093187 | 0.093187 | 0.093187 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11693 | 0.11693 | 0.11693 | 0.0 | 0.92 Other | | 0.01235 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278368 ave 278368 max 278368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278368 Ave neighs/atom = 139.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.471743339502, Press = 0.374589660919959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -8070.8253 -8070.8253 -8154.8084 -8154.8084 325.0232 325.0232 23411.033 23411.033 -1962.9202 -1962.9202 264000 -8067.8388 -8067.8388 -8154.8956 -8154.8956 336.91871 336.91871 23323.048 23323.048 4135.2023 4135.2023 Loop time of 12.7891 on 1 procs for 1000 steps with 2000 atoms Performance: 6.756 ns/day, 3.553 hours/ns, 78.191 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.448 | 12.448 | 12.448 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093512 | 0.093512 | 0.093512 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1954 | 0.1954 | 0.1954 | 0.0 | 1.53 Other | | 0.05266 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277544 ave 277544 max 277544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277544 Ave neighs/atom = 138.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.476023313466, Press = 0.209324132888104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -8067.8388 -8067.8388 -8154.8956 -8154.8956 336.91871 336.91871 23323.048 23323.048 4135.2023 4135.2023 265000 -8066.0388 -8066.0388 -8148.5419 -8148.5419 319.29589 319.29589 23426.597 23426.597 -2412.899 -2412.899 Loop time of 13.3666 on 1 procs for 1000 steps with 2000 atoms Performance: 6.464 ns/day, 3.713 hours/ns, 74.813 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.013 | 13.013 | 13.013 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1139 | 0.1139 | 0.1139 | 0.0 | 0.85 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16641 | 0.16641 | 0.16641 | 0.0 | 1.24 Other | | 0.07305 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278562 ave 278562 max 278562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278562 Ave neighs/atom = 139.281 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.479946282707, Press = 0.323075226796509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -8066.0388 -8066.0388 -8148.5419 -8148.5419 319.29589 319.29589 23426.597 23426.597 -2412.899 -2412.899 266000 -8069.0555 -8069.0555 -8155.241 -8155.241 333.54662 333.54662 23352.843 23352.843 1989.8926 1989.8926 Loop time of 11.951 on 1 procs for 1000 steps with 2000 atoms Performance: 7.229 ns/day, 3.320 hours/ns, 83.675 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.7 | 11.7 | 11.7 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052699 | 0.052699 | 0.052699 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16587 | 0.16587 | 0.16587 | 0.0 | 1.39 Other | | 0.03262 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277928 ave 277928 max 277928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277928 Ave neighs/atom = 138.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.479027231394, Press = 0.208506423323776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -8069.0555 -8069.0555 -8155.241 -8155.241 333.54662 333.54662 23352.843 23352.843 1989.8926 1989.8926 267000 -8065.9492 -8065.9492 -8152.5926 -8152.5926 335.3189 335.3189 23408.438 23408.438 -1223.3394 -1223.3394 Loop time of 12.5103 on 1 procs for 1000 steps with 2000 atoms Performance: 6.906 ns/day, 3.475 hours/ns, 79.934 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.218 | 12.218 | 12.218 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073317 | 0.073317 | 0.073317 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18585 | 0.18585 | 0.18585 | 0.0 | 1.49 Other | | 0.0329 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278388 ave 278388 max 278388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278388 Ave neighs/atom = 139.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.476242269074, Press = 0.216736641331375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -8065.9492 -8065.9492 -8152.5926 -8152.5926 335.3189 335.3189 23408.438 23408.438 -1223.3394 -1223.3394 268000 -8069.8865 -8069.8865 -8156.4139 -8156.4139 334.86973 334.86973 23367.81 23367.81 1023.524 1023.524 Loop time of 12.8325 on 1 procs for 1000 steps with 2000 atoms Performance: 6.733 ns/day, 3.565 hours/ns, 77.927 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.591 | 12.591 | 12.591 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032936 | 0.032936 | 0.032936 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19576 | 0.19576 | 0.19576 | 0.0 | 1.53 Other | | 0.01254 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277672 ave 277672 max 277672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277672 Ave neighs/atom = 138.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.464630379382, Press = 0.185905982055928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -8069.8865 -8069.8865 -8156.4139 -8156.4139 334.86973 334.86973 23367.81 23367.81 1023.524 1023.524 269000 -8065.8824 -8065.8824 -8155.3415 -8155.3415 346.2157 346.2157 23403.202 23403.202 -1205.0843 -1205.0843 Loop time of 13.4642 on 1 procs for 1000 steps with 2000 atoms Performance: 6.417 ns/day, 3.740 hours/ns, 74.271 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.112 | 13.112 | 13.112 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0933 | 0.0933 | 0.0933 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.226 | 0.226 | 0.226 | 0.0 | 1.68 Other | | 0.03257 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278286 ave 278286 max 278286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278286 Ave neighs/atom = 139.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.45668915774, Press = 0.113649530798127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -8065.8824 -8065.8824 -8155.3415 -8155.3415 346.2157 346.2157 23403.202 23403.202 -1205.0843 -1205.0843 270000 -8068.8989 -8068.8989 -8152.1401 -8152.1401 322.15183 322.15183 23360.797 23360.797 1410.0582 1410.0582 Loop time of 13.2369 on 1 procs for 1000 steps with 2000 atoms Performance: 6.527 ns/day, 3.677 hours/ns, 75.546 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.894 | 12.894 | 12.894 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063701 | 0.063701 | 0.063701 | 0.0 | 0.48 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.2168 | 0.2168 | 0.2168 | 0.0 | 1.64 Other | | 0.06278 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277668 ave 277668 max 277668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277668 Ave neighs/atom = 138.834 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.447315958754, Press = 0.390360438220204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -8068.8989 -8068.8989 -8152.1401 -8152.1401 322.15183 322.15183 23360.797 23360.797 1410.0582 1410.0582 271000 -8071.6589 -8071.6589 -8155.2139 -8155.2139 323.36627 323.36627 23424.504 23424.504 -2906.3481 -2906.3481 Loop time of 12.2521 on 1 procs for 1000 steps with 2000 atoms Performance: 7.052 ns/day, 3.403 hours/ns, 81.619 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.984 | 11.984 | 11.984 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050218 | 0.050218 | 0.050218 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20569 | 0.20569 | 0.20569 | 0.0 | 1.68 Other | | 0.01258 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278716 ave 278716 max 278716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278716 Ave neighs/atom = 139.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.444310627786, Press = -0.011697885095429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -8071.6589 -8071.6589 -8155.2139 -8155.2139 323.36627 323.36627 23424.504 23424.504 -2906.3481 -2906.3481 272000 -8066.5599 -8066.5599 -8154.5234 -8154.5234 340.42795 340.42795 23365.191 23365.191 1636.1001 1636.1001 Loop time of 11.9742 on 1 procs for 1000 steps with 2000 atoms Performance: 7.216 ns/day, 3.326 hours/ns, 83.513 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.703 | 11.703 | 11.703 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092954 | 0.092954 | 0.092954 | 0.0 | 0.78 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14577 | 0.14577 | 0.14577 | 0.0 | 1.22 Other | | 0.03262 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277464 ave 277464 max 277464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277464 Ave neighs/atom = 138.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.433600839387, Press = 0.554349061614033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -8066.5599 -8066.5599 -8154.5234 -8154.5234 340.42795 340.42795 23365.191 23365.191 1636.1001 1636.1001 273000 -8067.0316 -8067.0316 -8150.8167 -8150.8167 324.257 324.257 23401.133 23401.133 -1223.1937 -1223.1937 Loop time of 12.0582 on 1 procs for 1000 steps with 2000 atoms Performance: 7.165 ns/day, 3.350 hours/ns, 82.931 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.825 | 11.825 | 11.825 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074044 | 0.074044 | 0.074044 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1266 | 0.1266 | 0.1266 | 0.0 | 1.05 Other | | 0.03304 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277998 ave 277998 max 277998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277998 Ave neighs/atom = 138.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.437533174083, Press = 0.0644063510898483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -8067.0316 -8067.0316 -8150.8167 -8150.8167 324.257 324.257 23401.133 23401.133 -1223.1937 -1223.1937 274000 -8066.8241 -8066.8241 -8152.4704 -8152.4704 331.45972 331.45972 23388.4 23388.4 -46.949424 -46.949424 Loop time of 11.9269 on 1 procs for 1000 steps with 2000 atoms Performance: 7.244 ns/day, 3.313 hours/ns, 83.844 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.676 | 11.676 | 11.676 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032951 | 0.032951 | 0.032951 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20528 | 0.20528 | 0.20528 | 0.0 | 1.72 Other | | 0.01291 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278452 ave 278452 max 278452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278452 Ave neighs/atom = 139.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.427064169532, Press = 0.373032936136887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -8066.8241 -8066.8241 -8152.4704 -8152.4704 331.45972 331.45972 23388.4 23388.4 -46.949424 -46.949424 275000 -8065.528 -8065.528 -8153.5046 -8153.5046 340.47854 340.47854 23390.648 23390.648 -233.2739 -233.2739 Loop time of 11.5129 on 1 procs for 1000 steps with 2000 atoms Performance: 7.505 ns/day, 3.198 hours/ns, 86.859 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.301 | 11.301 | 11.301 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052895 | 0.052895 | 0.052895 | 0.0 | 0.46 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14655 | 0.14655 | 0.14655 | 0.0 | 1.27 Other | | 0.01241 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278106 ave 278106 max 278106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278106 Ave neighs/atom = 139.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.436930881971, Press = 0.0920256478085074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -8065.528 -8065.528 -8153.5046 -8153.5046 340.47854 340.47854 23390.648 23390.648 -233.2739 -233.2739 276000 -8065.3192 -8065.3192 -8154.8678 -8154.8678 346.56232 346.56232 23377.768 23377.768 733.37785 733.37785 Loop time of 11.6393 on 1 procs for 1000 steps with 2000 atoms Performance: 7.423 ns/day, 3.233 hours/ns, 85.916 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.308 | 11.308 | 11.308 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09261 | 0.09261 | 0.09261 | 0.0 | 0.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22584 | 0.22584 | 0.22584 | 0.0 | 1.94 Other | | 0.01267 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278048 ave 278048 max 278048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278048 Ave neighs/atom = 139.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.43921929762, Press = 0.318675170652201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -8065.3192 -8065.3192 -8154.8678 -8154.8678 346.56232 346.56232 23377.768 23377.768 733.37785 733.37785 277000 -8071.6917 -8071.6917 -8156.1131 -8156.1131 326.71978 326.71978 23397.159 23397.159 -1236.1463 -1236.1463 Loop time of 11.8479 on 1 procs for 1000 steps with 2000 atoms Performance: 7.292 ns/day, 3.291 hours/ns, 84.403 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.676 | 11.676 | 11.676 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033459 | 0.033459 | 0.033459 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12571 | 0.12571 | 0.12571 | 0.0 | 1.06 Other | | 0.0123 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278070 ave 278070 max 278070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278070 Ave neighs/atom = 139.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.435790852529, Press = -0.0306216429283635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -8071.6917 -8071.6917 -8156.1131 -8156.1131 326.71978 326.71978 23397.159 23397.159 -1236.1463 -1236.1463 278000 -8065.264 -8065.264 -8150.9532 -8150.9532 331.62616 331.62616 23369.851 23369.851 718.78591 718.78591 Loop time of 9.42242 on 1 procs for 1000 steps with 2000 atoms Performance: 9.170 ns/day, 2.617 hours/ns, 106.130 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2092 | 9.2092 | 9.2092 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053481 | 0.053481 | 0.053481 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12699 | 0.12699 | 0.12699 | 0.0 | 1.35 Other | | 0.03271 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277656 ave 277656 max 277656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277656 Ave neighs/atom = 138.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.425507611871, Press = 0.502497572224274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 278000 -8065.264 -8065.264 -8150.9532 -8150.9532 331.62616 331.62616 23369.851 23369.851 718.78591 718.78591 279000 -8068.9096 -8068.9096 -8154.9691 -8154.9691 333.0592 333.0592 23378.821 23378.821 209.08744 209.08744 Loop time of 9.81485 on 1 procs for 1000 steps with 2000 atoms Performance: 8.803 ns/day, 2.726 hours/ns, 101.886 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.623 | 9.623 | 9.623 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052696 | 0.052696 | 0.052696 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12632 | 0.12632 | 0.12632 | 0.0 | 1.29 Other | | 0.01277 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279016 ave 279016 max 279016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279016 Ave neighs/atom = 139.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.418934359726, Press = 0.00397778442678383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 279000 -8068.9096 -8068.9096 -8154.9691 -8154.9691 333.0592 333.0592 23378.821 23378.821 209.08744 209.08744 280000 -8065.417 -8065.417 -8153.7139 -8153.7139 341.71804 341.71804 23386.065 23386.065 -193.53645 -193.53645 Loop time of 8.21499 on 1 procs for 1000 steps with 2000 atoms Performance: 10.517 ns/day, 2.282 hours/ns, 121.729 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0529 | 8.0529 | 8.0529 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033171 | 0.033171 | 0.033171 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10611 | 0.10611 | 0.10611 | 0.0 | 1.29 Other | | 0.02274 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277784 ave 277784 max 277784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277784 Ave neighs/atom = 138.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.410054822553, Press = 0.558898641309475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 280000 -8065.417 -8065.417 -8153.7139 -8153.7139 341.71804 341.71804 23386.065 23386.065 -193.53645 -193.53645 281000 -8073.5671 -8073.5671 -8156.8711 -8156.8711 322.39512 322.39512 23375.944 23375.944 155.42197 155.42197 Loop time of 10.0491 on 1 procs for 1000 steps with 2000 atoms Performance: 8.598 ns/day, 2.791 hours/ns, 99.512 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8155 | 9.8155 | 9.8155 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053579 | 0.053579 | 0.053579 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16691 | 0.16691 | 0.16691 | 0.0 | 1.66 Other | | 0.01302 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278096 ave 278096 max 278096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278096 Ave neighs/atom = 139.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.401000859205, Press = -0.21916432668576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 281000 -8073.5671 -8073.5671 -8156.8711 -8156.8711 322.39512 322.39512 23375.944 23375.944 155.42197 155.42197 282000 -8066.4359 -8066.4359 -8153.7888 -8153.7888 338.06501 338.06501 23398.748 23398.748 -1067.4631 -1067.4631 Loop time of 7.24526 on 1 procs for 1000 steps with 2000 atoms Performance: 11.925 ns/day, 2.013 hours/ns, 138.021 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1137 | 7.1137 | 7.1137 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03319 | 0.03319 | 0.03319 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.0855 | 0.0855 | 0.0855 | 0.0 | 1.18 Other | | 0.0128 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277856 ave 277856 max 277856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277856 Ave neighs/atom = 138.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.393879654991, Press = 0.523890946204637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 282000 -8066.4359 -8066.4359 -8153.7888 -8153.7888 338.06501 338.06501 23398.748 23398.748 -1067.4631 -1067.4631 283000 -8071.2984 -8071.2984 -8156.6876 -8156.6876 330.46528 330.46528 23369.903 23369.903 811.16181 811.16181 Loop time of 8.01568 on 1 procs for 1000 steps with 2000 atoms Performance: 10.779 ns/day, 2.227 hours/ns, 124.756 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8215 | 7.8215 | 7.8215 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053378 | 0.053378 | 0.053378 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12799 | 0.12799 | 0.12799 | 0.0 | 1.60 Other | | 0.01278 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277974 ave 277974 max 277974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277974 Ave neighs/atom = 138.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.384700936358, Press = 0.0458348129427775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 283000 -8071.2984 -8071.2984 -8156.6876 -8156.6876 330.46528 330.46528 23369.903 23369.903 811.16181 811.16181 284000 -8064.6388 -8064.6388 -8152.3468 -8152.3468 339.43888 339.43888 23390.051 23390.051 58.829316 58.829316 Loop time of 10.5717 on 1 procs for 1000 steps with 2000 atoms Performance: 8.173 ns/day, 2.937 hours/ns, 94.592 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.298 | 10.298 | 10.298 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093632 | 0.093632 | 0.093632 | 0.0 | 0.89 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16751 | 0.16751 | 0.16751 | 0.0 | 1.58 Other | | 0.01256 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278110 ave 278110 max 278110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278110 Ave neighs/atom = 139.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.380378338922, Press = 0.330516739185959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 284000 -8064.6388 -8064.6388 -8152.3468 -8152.3468 339.43888 339.43888 23390.051 23390.051 58.829316 58.829316 285000 -8066.0403 -8066.0403 -8153.1144 -8153.1144 336.98609 336.98609 23399.494 23399.494 -1046.4442 -1046.4442 Loop time of 9.15553 on 1 procs for 1000 steps with 2000 atoms Performance: 9.437 ns/day, 2.543 hours/ns, 109.224 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0118 | 9.0118 | 9.0118 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033791 | 0.033791 | 0.033791 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.097278 | 0.097278 | 0.097278 | 0.0 | 1.06 Other | | 0.01264 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277888 ave 277888 max 277888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277888 Ave neighs/atom = 138.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.38592538739, Press = 0.100134375238434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 285000 -8066.0403 -8066.0403 -8153.1144 -8153.1144 336.98609 336.98609 23399.494 23399.494 -1046.4442 -1046.4442 286000 -8065.5914 -8065.5914 -8151.5068 -8151.5068 332.50146 332.50146 23362.005 23362.005 1725.2519 1725.2519 Loop time of 11.2743 on 1 procs for 1000 steps with 2000 atoms Performance: 7.663 ns/day, 3.132 hours/ns, 88.697 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.06 | 11.06 | 11.06 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033664 | 0.033664 | 0.033664 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16747 | 0.16747 | 0.16747 | 0.0 | 1.49 Other | | 0.01274 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278096 ave 278096 max 278096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278096 Ave neighs/atom = 139.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.388577220201, Press = 0.683483486235531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 286000 -8065.5914 -8065.5914 -8151.5068 -8151.5068 332.50146 332.50146 23362.005 23362.005 1725.2519 1725.2519 287000 -8069.0353 -8069.0353 -8153.8836 -8153.8836 328.37191 328.37191 23401.631 23401.631 -1301.0381 -1301.0381 Loop time of 10.1507 on 1 procs for 1000 steps with 2000 atoms Performance: 8.512 ns/day, 2.820 hours/ns, 98.515 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9514 | 9.9514 | 9.9514 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074087 | 0.074087 | 0.074087 | 0.0 | 0.73 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11246 | 0.11246 | 0.11246 | 0.0 | 1.11 Other | | 0.01275 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278636 ave 278636 max 278636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278636 Ave neighs/atom = 139.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.396651052774, Press = -0.174970816766456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 287000 -8069.0353 -8069.0353 -8153.8836 -8153.8836 328.37191 328.37191 23401.631 23401.631 -1301.0381 -1301.0381 288000 -8065.9695 -8065.9695 -8153.1986 -8153.1986 337.58569 337.58569 23380.164 23380.164 251.58306 251.58306 Loop time of 11.0481 on 1 procs for 1000 steps with 2000 atoms Performance: 7.820 ns/day, 3.069 hours/ns, 90.513 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.856 | 10.856 | 10.856 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053407 | 0.053407 | 0.053407 | 0.0 | 0.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10648 | 0.10648 | 0.10648 | 0.0 | 0.96 Other | | 0.03265 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277988 ave 277988 max 277988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277988 Ave neighs/atom = 138.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.394937129973, Press = 0.473075753221673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 288000 -8065.9695 -8065.9695 -8153.1986 -8153.1986 337.58569 337.58569 23380.164 23380.164 251.58306 251.58306 289000 -8067.9568 -8067.9568 -8157.2087 -8157.2087 345.41379 345.41379 23376.823 23376.823 600.74984 600.74984 Loop time of 11.0274 on 1 procs for 1000 steps with 2000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.683 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.752 | 10.752 | 10.752 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053855 | 0.053855 | 0.053855 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1883 | 0.1883 | 0.1883 | 0.0 | 1.71 Other | | 0.03295 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278368 ave 278368 max 278368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278368 Ave neighs/atom = 139.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.400453216738, Press = 0.0457922577572583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 289000 -8067.9568 -8067.9568 -8157.2087 -8157.2087 345.41379 345.41379 23376.823 23376.823 600.74984 600.74984 290000 -8068.1491 -8068.1491 -8152.8609 -8152.8609 327.8435 327.8435 23392.852 23392.852 -682.04758 -682.04758 Loop time of 9.54731 on 1 procs for 1000 steps with 2000 atoms Performance: 9.050 ns/day, 2.652 hours/ns, 104.742 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3518 | 9.3518 | 9.3518 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054326 | 0.054326 | 0.054326 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12807 | 0.12807 | 0.12807 | 0.0 | 1.34 Other | | 0.01309 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277708 ave 277708 max 277708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277708 Ave neighs/atom = 138.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.407409171675, Press = 0.365450177187707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 290000 -8068.1491 -8068.1491 -8152.8609 -8152.8609 327.8435 327.8435 23392.852 23392.852 -682.04758 -682.04758 291000 -8065.0819 -8065.0819 -8153.6114 -8153.6114 342.61853 342.61853 23334.809 23334.809 3895.2042 3895.2042 Loop time of 10.2647 on 1 procs for 1000 steps with 2000 atoms Performance: 8.417 ns/day, 2.851 hours/ns, 97.422 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.09 | 10.09 | 10.09 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033596 | 0.033596 | 0.033596 | 0.0 | 0.33 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12776 | 0.12776 | 0.12776 | 0.0 | 1.24 Other | | 0.01322 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278420 ave 278420 max 278420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278420 Ave neighs/atom = 139.21 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.407992954032, Press = 0.178185300290703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 291000 -8065.0819 -8065.0819 -8153.6114 -8153.6114 342.61853 342.61853 23334.809 23334.809 3895.2042 3895.2042 292000 -8068.4664 -8068.4664 -8154.197 -8154.197 331.7864 331.7864 23451.514 23451.514 -4350.6106 -4350.6106 Loop time of 9.4599 on 1 procs for 1000 steps with 2000 atoms Performance: 9.133 ns/day, 2.628 hours/ns, 105.709 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2441 | 9.2441 | 9.2441 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033806 | 0.033806 | 0.033806 | 0.0 | 0.36 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.16893 | 0.16893 | 0.16893 | 0.0 | 1.79 Other | | 0.01299 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278500 ave 278500 max 278500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278500 Ave neighs/atom = 139.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.417615330271, Press = 0.396847156385322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 292000 -8068.4664 -8068.4664 -8154.197 -8154.197 331.7864 331.7864 23451.514 23451.514 -4350.6106 -4350.6106 293000 -8066.6405 -8066.6405 -8153.8972 -8153.8972 337.69252 337.69252 23345.918 23345.918 2901.1193 2901.1193 Loop time of 11.0141 on 1 procs for 1000 steps with 2000 atoms Performance: 7.845 ns/day, 3.059 hours/ns, 90.793 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.68 | 10.68 | 10.68 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033686 | 0.033686 | 0.033686 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28769 | 0.28769 | 0.28769 | 0.0 | 2.61 Other | | 0.01259 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277300 ave 277300 max 277300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277300 Ave neighs/atom = 138.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415113792925, Press = 0.263981199428913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 293000 -8066.6405 -8066.6405 -8153.8972 -8153.8972 337.69252 337.69252 23345.918 23345.918 2901.1193 2901.1193 294000 -8067.8574 -8067.8574 -8153.5767 -8153.5767 331.74242 331.74242 23411.243 23411.243 -1499.4983 -1499.4983 Loop time of 10.083 on 1 procs for 1000 steps with 2000 atoms Performance: 8.569 ns/day, 2.801 hours/ns, 99.177 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8966 | 9.8966 | 9.8966 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033728 | 0.033728 | 0.033728 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13981 | 0.13981 | 0.13981 | 0.0 | 1.39 Other | | 0.01278 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278648 ave 278648 max 278648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278648 Ave neighs/atom = 139.324 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.408735249172, Press = 0.183706756872091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 294000 -8067.8574 -8067.8574 -8153.5767 -8153.5767 331.74242 331.74242 23411.243 23411.243 -1499.4983 -1499.4983 295000 -8069.6758 -8069.6758 -8155.7431 -8155.7431 333.08937 333.08937 23359.973 23359.973 1470.419 1470.419 Loop time of 10.5719 on 1 procs for 1000 steps with 2000 atoms Performance: 8.173 ns/day, 2.937 hours/ns, 94.590 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.417 | 10.417 | 10.417 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05375 | 0.05375 | 0.05375 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087723 | 0.087723 | 0.087723 | 0.0 | 0.83 Other | | 0.01309 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277626 ave 277626 max 277626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277626 Ave neighs/atom = 138.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.397316057353, Press = 0.344590382280029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 295000 -8069.6758 -8069.6758 -8155.7431 -8155.7431 333.08937 333.08937 23359.973 23359.973 1470.419 1470.419 296000 -8068.177 -8068.177 -8153.7765 -8153.7765 331.27859 331.27859 23416.841 23416.841 -1907.84 -1907.84 Loop time of 10.2461 on 1 procs for 1000 steps with 2000 atoms Performance: 8.432 ns/day, 2.846 hours/ns, 97.598 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.072 | 10.072 | 10.072 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033938 | 0.033938 | 0.033938 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12782 | 0.12782 | 0.12782 | 0.0 | 1.25 Other | | 0.01265 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278534 ave 278534 max 278534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278534 Ave neighs/atom = 139.267 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.395407517702, Press = 0.0380687092844276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 296000 -8068.177 -8068.177 -8153.7765 -8153.7765 331.27859 331.27859 23416.841 23416.841 -1907.84 -1907.84 297000 -8062.0959 -8062.0959 -8150.7483 -8150.7483 343.09369 343.09369 23339.731 23339.731 3534.8919 3534.8919 Loop time of 9.45399 on 1 procs for 1000 steps with 2000 atoms Performance: 9.139 ns/day, 2.626 hours/ns, 105.775 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2594 | 9.2594 | 9.2594 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034131 | 0.034131 | 0.034131 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14759 | 0.14759 | 0.14759 | 0.0 | 1.56 Other | | 0.01283 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277730 ave 277730 max 277730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277730 Ave neighs/atom = 138.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.399771687605, Press = 0.556841838290708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 297000 -8062.0959 -8062.0959 -8150.7483 -8150.7483 343.09369 343.09369 23339.731 23339.731 3534.8919 3534.8919 298000 -8069.9111 -8069.9111 -8155.4318 -8155.4318 330.974 330.974 23409.612 23409.612 -1727.7502 -1727.7502 Loop time of 9.83759 on 1 procs for 1000 steps with 2000 atoms Performance: 8.783 ns/day, 2.733 hours/ns, 101.651 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.564 | 9.564 | 9.564 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054021 | 0.054021 | 0.054021 | 0.0 | 0.55 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.20697 | 0.20697 | 0.20697 | 0.0 | 2.10 Other | | 0.01254 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279132 ave 279132 max 279132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279132 Ave neighs/atom = 139.566 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.401941215778, Press = -0.0483423382075022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 298000 -8069.9111 -8069.9111 -8155.4318 -8155.4318 330.974 330.974 23409.612 23409.612 -1727.7502 -1727.7502 299000 -8066.2916 -8066.2916 -8151.86 -8151.86 331.15886 331.15886 23388.127 23388.127 -80.803614 -80.803614 Loop time of 9.48005 on 1 procs for 1000 steps with 2000 atoms Performance: 9.114 ns/day, 2.633 hours/ns, 105.485 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3066 | 9.3066 | 9.3066 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033292 | 0.033292 | 0.033292 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12739 | 0.12739 | 0.12739 | 0.0 | 1.34 Other | | 0.01275 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277758 ave 277758 max 277758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277758 Ave neighs/atom = 138.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.395950065322, Press = 0.435337197187045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 299000 -8066.2916 -8066.2916 -8151.86 -8151.86 331.15886 331.15886 23388.127 23388.127 -80.803614 -80.803614 300000 -8070.7892 -8070.7892 -8153.9579 -8153.9579 321.87117 321.87117 23384.706 23384.706 -264.47591 -264.47591 Loop time of 9.68739 on 1 procs for 1000 steps with 2000 atoms Performance: 8.919 ns/day, 2.691 hours/ns, 103.227 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4496 | 9.4496 | 9.4496 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075987 | 0.075987 | 0.075987 | 0.0 | 0.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14855 | 0.14855 | 0.14855 | 0.0 | 1.53 Other | | 0.01319 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278250 ave 278250 max 278250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278250 Ave neighs/atom = 139.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.387657043848, Press = 0.0684259296987021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 300000 -8070.7892 -8070.7892 -8153.9579 -8153.9579 321.87117 321.87117 23384.706 23384.706 -264.47591 -264.47591 301000 -8067.1989 -8067.1989 -8151.9949 -8151.9949 328.16945 328.16945 23395.853 23395.853 -166.71135 -166.71135 Loop time of 7.93237 on 1 procs for 1000 steps with 2000 atoms Performance: 10.892 ns/day, 2.203 hours/ns, 126.066 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6961 | 7.6961 | 7.6961 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054522 | 0.054522 | 0.054522 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16868 | 0.16868 | 0.16868 | 0.0 | 2.13 Other | | 0.01305 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278350 ave 278350 max 278350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278350 Ave neighs/atom = 139.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.389365114151, Press = 0.506768282001355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 301000 -8067.1989 -8067.1989 -8151.9949 -8151.9949 328.16945 328.16945 23395.853 23395.853 -166.71135 -166.71135 302000 -8071.3854 -8071.3854 -8154.1352 -8154.1352 320.25012 320.25012 23364.043 23364.043 981.43839 981.43839 Loop time of 8.55096 on 1 procs for 1000 steps with 2000 atoms Performance: 10.104 ns/day, 2.375 hours/ns, 116.946 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3773 | 8.3773 | 8.3773 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03342 | 0.03342 | 0.03342 | 0.0 | 0.39 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12736 | 0.12736 | 0.12736 | 0.0 | 1.49 Other | | 0.01289 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277962 ave 277962 max 277962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277962 Ave neighs/atom = 138.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.385454594812, Press = -0.22242683012982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 302000 -8071.3854 -8071.3854 -8154.1352 -8154.1352 320.25012 320.25012 23364.043 23364.043 981.43839 981.43839 303000 -8066.678 -8066.678 -8153.2101 -8153.2101 334.88802 334.88802 23405.685 23405.685 -1642.3878 -1642.3878 Loop time of 9.74952 on 1 procs for 1000 steps with 2000 atoms Performance: 8.862 ns/day, 2.708 hours/ns, 102.569 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5551 | 9.5551 | 9.5551 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034016 | 0.034016 | 0.034016 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14758 | 0.14758 | 0.14758 | 0.0 | 1.51 Other | | 0.01276 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278684 ave 278684 max 278684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278684 Ave neighs/atom = 139.342 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.373525596105, Press = 0.580141555837407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 303000 -8066.678 -8066.678 -8153.2101 -8153.2101 334.88802 334.88802 23405.685 23405.685 -1642.3878 -1642.3878 304000 -8071.0138 -8071.0138 -8157.4697 -8157.4697 334.59329 334.59329 23394.779 23394.779 -1226.911 -1226.911 Loop time of 11.7292 on 1 procs for 1000 steps with 2000 atoms Performance: 7.366 ns/day, 3.258 hours/ns, 85.257 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.415 | 11.415 | 11.415 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053686 | 0.053686 | 0.053686 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20753 | 0.20753 | 0.20753 | 0.0 | 1.77 Other | | 0.05315 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278044 ave 278044 max 278044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278044 Ave neighs/atom = 139.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.369416889322, Press = 0.131646295839381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 304000 -8071.0138 -8071.0138 -8157.4697 -8157.4697 334.59329 334.59329 23394.779 23394.779 -1226.911 -1226.911 305000 -8066.453 -8066.453 -8152.8196 -8152.8196 334.24757 334.24757 23373.832 23373.832 1040.352 1040.352 Loop time of 8.77351 on 1 procs for 1000 steps with 2000 atoms Performance: 9.848 ns/day, 2.437 hours/ns, 113.980 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5799 | 8.5799 | 8.5799 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073465 | 0.073465 | 0.073465 | 0.0 | 0.84 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10739 | 0.10739 | 0.10739 | 0.0 | 1.22 Other | | 0.01272 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277882 ave 277882 max 277882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277882 Ave neighs/atom = 138.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.374574208345, Press = 0.389093107950416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 305000 -8066.453 -8066.453 -8152.8196 -8152.8196 334.24757 334.24757 23373.832 23373.832 1040.352 1040.352 306000 -8063.7775 -8063.7775 -8151.9412 -8151.9412 341.20251 341.20251 23414.397 23414.397 -1406.6757 -1406.6757 Loop time of 10.456 on 1 procs for 1000 steps with 2000 atoms Performance: 8.263 ns/day, 2.904 hours/ns, 95.638 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.232 | 10.232 | 10.232 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053564 | 0.053564 | 0.053564 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12755 | 0.12755 | 0.12755 | 0.0 | 1.22 Other | | 0.04283 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278486 ave 278486 max 278486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278486 Ave neighs/atom = 139.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.378407708683, Press = 0.132693223008203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 306000 -8063.7775 -8063.7775 -8151.9412 -8151.9412 341.20251 341.20251 23414.397 23414.397 -1406.6757 -1406.6757 307000 -8068.6886 -8068.6886 -8152.2006 -8152.2006 323.20026 323.20026 23344.844 23344.844 2748.7053 2748.7053 Loop time of 12.3836 on 1 procs for 1000 steps with 2000 atoms Performance: 6.977 ns/day, 3.440 hours/ns, 80.752 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.123 | 12.123 | 12.123 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058147 | 0.058147 | 0.058147 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18905 | 0.18905 | 0.18905 | 0.0 | 1.53 Other | | 0.01304 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277754 ave 277754 max 277754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277754 Ave neighs/atom = 138.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.385547381792, Press = 0.62806741960434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 307000 -8068.6886 -8068.6886 -8152.2006 -8152.2006 323.20026 323.20026 23344.844 23344.844 2748.7053 2748.7053 308000 -8067.0994 -8067.0994 -8153.5183 -8153.5183 334.44978 334.44978 23397.877 23397.877 -865.02379 -865.02379 Loop time of 12.3001 on 1 procs for 1000 steps with 2000 atoms Performance: 7.024 ns/day, 3.417 hours/ns, 81.300 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.984 | 11.984 | 11.984 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11421 | 0.11421 | 0.11421 | 0.0 | 0.93 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18829 | 0.18829 | 0.18829 | 0.0 | 1.53 Other | | 0.01312 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278858 ave 278858 max 278858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278858 Ave neighs/atom = 139.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.383614775464, Press = 0.166462895311309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 308000 -8067.0994 -8067.0994 -8153.5183 -8153.5183 334.44978 334.44978 23397.877 23397.877 -865.02379 -865.02379 309000 -8064.2813 -8064.2813 -8153.6507 -8153.6507 345.86903 345.86903 23384.56 23384.56 358.36125 358.36125 Loop time of 12.196 on 1 procs for 1000 steps with 2000 atoms Performance: 7.084 ns/day, 3.388 hours/ns, 81.994 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.898 | 11.898 | 11.898 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074794 | 0.074794 | 0.074794 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21033 | 0.21033 | 0.21033 | 0.0 | 1.72 Other | | 0.01324 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277904 ave 277904 max 277904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277904 Ave neighs/atom = 138.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.388731208186, Press = 0.415884808932877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 309000 -8064.2813 -8064.2813 -8153.6507 -8153.6507 345.86903 345.86903 23384.56 23384.56 358.36125 358.36125 310000 -8069.5937 -8069.5937 -8155.3055 -8155.3055 331.71356 331.71356 23393.084 23393.084 -449.87693 -449.87693 Loop time of 12.447 on 1 procs for 1000 steps with 2000 atoms Performance: 6.941 ns/day, 3.457 hours/ns, 80.341 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.15 | 12.15 | 12.15 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074692 | 0.074692 | 0.074692 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20934 | 0.20934 | 0.20934 | 0.0 | 1.68 Other | | 0.01311 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278016 ave 278016 max 278016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278016 Ave neighs/atom = 139.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.386713979373, Press = 0.166141211725943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 310000 -8069.5937 -8069.5937 -8155.3055 -8155.3055 331.71356 331.71356 23393.084 23393.084 -449.87693 -449.87693 311000 -8070.2074 -8070.2074 -8155.6547 -8155.6547 330.68982 330.68982 23374.222 23374.222 995.26687 995.26687 Loop time of 12.4722 on 1 procs for 1000 steps with 2000 atoms Performance: 6.927 ns/day, 3.464 hours/ns, 80.179 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.054 | 12.054 | 12.054 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11491 | 0.11491 | 0.11491 | 0.0 | 0.92 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23001 | 0.23001 | 0.23001 | 0.0 | 1.84 Other | | 0.07349 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278052 ave 278052 max 278052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278052 Ave neighs/atom = 139.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.385705115036, Press = 0.419764728021606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 311000 -8070.2074 -8070.2074 -8155.6547 -8155.6547 330.68982 330.68982 23374.222 23374.222 995.26687 995.26687 312000 -8065.6983 -8065.6983 -8153.2782 -8153.2782 338.94333 338.94333 23380.916 23380.916 656.76116 656.76116 Loop time of 12.9669 on 1 procs for 1000 steps with 2000 atoms Performance: 6.663 ns/day, 3.602 hours/ns, 77.119 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.718 | 12.718 | 12.718 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034813 | 0.034813 | 0.034813 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16028 | 0.16028 | 0.16028 | 0.0 | 1.24 Other | | 0.0534 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277882 ave 277882 max 277882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277882 Ave neighs/atom = 138.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.375297174013, Press = -0.0170245823889745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 312000 -8065.6983 -8065.6983 -8153.2782 -8153.2782 338.94333 338.94333 23380.916 23380.916 656.76116 656.76116 313000 -8068.5209 -8068.5209 -8153.7104 -8153.7104 329.69215 329.69215 23399.755 23399.755 -985.23756 -985.23756 Loop time of 13.0882 on 1 procs for 1000 steps with 2000 atoms Performance: 6.601 ns/day, 3.636 hours/ns, 76.405 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.869 | 12.869 | 12.869 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054368 | 0.054368 | 0.054368 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15169 | 0.15169 | 0.15169 | 0.0 | 1.16 Other | | 0.01327 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278132 ave 278132 max 278132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278132 Ave neighs/atom = 139.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.371179649678, Press = 0.699586652752933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 313000 -8068.5209 -8068.5209 -8153.7104 -8153.7104 329.69215 329.69215 23399.755 23399.755 -985.23756 -985.23756 314000 -8065.4222 -8065.4222 -8153.2679 -8153.2679 339.97206 339.97206 23374.004 23374.004 1081.692 1081.692 Loop time of 13.2289 on 1 procs for 1000 steps with 2000 atoms Performance: 6.531 ns/day, 3.675 hours/ns, 75.592 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.771 | 12.771 | 12.771 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094499 | 0.094499 | 0.094499 | 0.0 | 0.71 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33018 | 0.33018 | 0.33018 | 0.0 | 2.50 Other | | 0.03321 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277800 ave 277800 max 277800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277800 Ave neighs/atom = 138.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.362992496847, Press = 0.151377187743331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 314000 -8065.4222 -8065.4222 -8153.2679 -8153.2679 339.97206 339.97206 23374.004 23374.004 1081.692 1081.692 315000 -8073.0575 -8073.0575 -8155.6664 -8155.6664 319.70488 319.70488 23389.94 23389.94 -457.13601 -457.13601 Loop time of 12.8626 on 1 procs for 1000 steps with 2000 atoms Performance: 6.717 ns/day, 3.573 hours/ns, 77.745 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.625 | 12.625 | 12.625 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034421 | 0.034421 | 0.034421 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14995 | 0.14995 | 0.14995 | 0.0 | 1.17 Other | | 0.05338 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278308 ave 278308 max 278308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278308 Ave neighs/atom = 139.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.356166567863, Press = 0.430362205805205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 315000 -8073.0575 -8073.0575 -8155.6664 -8155.6664 319.70488 319.70488 23389.94 23389.94 -457.13601 -457.13601 316000 -8065.5734 -8065.5734 -8152.9061 -8152.9061 337.98649 337.98649 23382.183 23382.183 568.77251 568.77251 Loop time of 13.1604 on 1 procs for 1000 steps with 2000 atoms Performance: 6.565 ns/day, 3.656 hours/ns, 75.986 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.843 | 12.843 | 12.843 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054146 | 0.054146 | 0.054146 | 0.0 | 0.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20993 | 0.20993 | 0.20993 | 0.0 | 1.60 Other | | 0.05317 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278082 ave 278082 max 278082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278082 Ave neighs/atom = 139.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.351161471517, Press = 0.185025276586492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 316000 -8065.5734 -8065.5734 -8152.9061 -8152.9061 337.98649 337.98649 23382.183 23382.183 568.77251 568.77251 317000 -8065.5214 -8065.5214 -8150.8767 -8150.8767 330.33408 330.33408 23417.555 23417.555 -1974.1363 -1974.1363 Loop time of 12.4926 on 1 procs for 1000 steps with 2000 atoms Performance: 6.916 ns/day, 3.470 hours/ns, 80.047 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.275 | 12.275 | 12.275 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054622 | 0.054622 | 0.054622 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15019 | 0.15019 | 0.15019 | 0.0 | 1.20 Other | | 0.01309 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278132 ave 278132 max 278132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278132 Ave neighs/atom = 139.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.345572819655, Press = 0.403613700087254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 317000 -8065.5214 -8065.5214 -8150.8767 -8150.8767 330.33408 330.33408 23417.555 23417.555 -1974.1363 -1974.1363 318000 -8071.0733 -8071.0733 -8154.8008 -8154.8008 324.0339 324.0339 23325.49 23325.49 4045.5386 4045.5386 Loop time of 12.8228 on 1 procs for 1000 steps with 2000 atoms Performance: 6.738 ns/day, 3.562 hours/ns, 77.986 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.543 | 12.543 | 12.543 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065106 | 0.065106 | 0.065106 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20078 | 0.20078 | 0.20078 | 0.0 | 1.57 Other | | 0.01355 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278018 ave 278018 max 278018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278018 Ave neighs/atom = 139.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 23387.6954313521 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0