# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5199994325637833*${_u_distance} variable latticeconst_converted equal 3.5199994325637833*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999943256378 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000369072 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.1869077182 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.1869077182/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.1869077182/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.1869077182/(1*1*${_u_distance}) variable V0_metal equal 43614.1869077182/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.1869077182*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.1869077182 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.90187, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.187 43614.187 4217.4308 4217.4308 1000 -17459.195 -17459.195 -17633.892 -17633.892 337.96232 337.96232 44162.391 44162.391 -178.09619 -178.09619 Loop time of 42.5705 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.825 hours/ns, 23.490 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 | 41.92 | 41.92 | 41.92 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13329 | 0.13329 | 0.13329 | 0.0 | 0.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.47966 | 0.47966 | 0.47966 | 0.0 | 1.13 Other | | 0.03761 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17459.195 -17459.195 -17633.892 -17633.892 337.96232 337.96232 44162.391 44162.391 -178.09619 -178.09619 2000 -17461.862 -17461.862 -17631.514 -17631.514 328.20357 328.20357 44167.346 44167.346 -425.97951 -425.97951 Loop time of 44.434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.343 hours/ns, 22.505 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.659 | 43.659 | 43.659 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.194 | 0.194 | 0.194 | 0.0 | 0.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.4998 | 0.4998 | 0.4998 | 0.0 | 1.12 Other | | 0.08161 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715388 ave 715388 max 715388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715388 Ave neighs/atom = 178.847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17461.862 -17461.862 -17631.514 -17631.514 328.20357 328.20357 44167.346 44167.346 -425.97951 -425.97951 3000 -17467.074 -17467.074 -17635.515 -17635.515 325.86067 325.86067 44120.819 44120.819 1412.6764 1412.6764 Loop time of 44.8702 on 1 procs for 1000 steps with 4000 atoms Performance: 1.926 ns/day, 12.464 hours/ns, 22.287 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.179 | 44.179 | 44.179 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14824 | 0.14824 | 0.14824 | 0.0 | 0.33 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.52118 | 0.52118 | 0.52118 | 0.0 | 1.16 Other | | 0.02181 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715692 ave 715692 max 715692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715692 Ave neighs/atom = 178.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17467.074 -17467.074 -17635.515 -17635.515 325.86067 325.86067 44120.819 44120.819 1412.6764 1412.6764 4000 -17458.984 -17458.984 -17633.581 -17633.581 337.76951 337.76951 44147.838 44147.838 311.59035 311.59035 Loop time of 42.4421 on 1 procs for 1000 steps with 4000 atoms Performance: 2.036 ns/day, 11.789 hours/ns, 23.561 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.787 | 41.787 | 41.787 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1533 | 0.1533 | 0.1533 | 0.0 | 0.36 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.48035 | 0.48035 | 0.48035 | 0.0 | 1.13 Other | | 0.02175 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716306 ave 716306 max 716306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716306 Ave neighs/atom = 179.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17458.984 -17458.984 -17633.581 -17633.581 337.76951 337.76951 44147.838 44147.838 311.59035 311.59035 5000 -17468.055 -17468.055 -17637.536 -17637.536 327.87282 327.87282 44162.75 44162.75 -1003.87 -1003.87 Loop time of 43.1624 on 1 procs for 1000 steps with 4000 atoms Performance: 2.002 ns/day, 11.990 hours/ns, 23.168 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.509 | 42.509 | 42.509 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13495 | 0.13495 | 0.13495 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47687 | 0.47687 | 0.47687 | 0.0 | 1.10 Other | | 0.04174 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716160 ave 716160 max 716160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716160 Ave neighs/atom = 179.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 329.673801199701, Press = -18.3229676433558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17468.055 -17468.055 -17637.536 -17637.536 327.87282 327.87282 44162.75 44162.75 -1003.87 -1003.87 6000 -17461.288 -17461.288 -17631.151 -17631.151 328.61182 328.61182 44111.302 44111.302 2289.8603 2289.8603 Loop time of 44.7549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.931 ns/day, 12.432 hours/ns, 22.344 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.962 | 43.962 | 43.962 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18083 | 0.18083 | 0.18083 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52981 | 0.52981 | 0.52981 | 0.0 | 1.18 Other | | 0.08184 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715848 ave 715848 max 715848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715848 Ave neighs/atom = 178.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.065570316339, Press = -7.40470842651734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17461.288 -17461.288 -17631.151 -17631.151 328.61182 328.61182 44111.302 44111.302 2289.8603 2289.8603 7000 -17464.11 -17464.11 -17635.321 -17635.321 331.21896 331.21896 44154.23 44154.23 -296.38695 -296.38695 Loop time of 45.1083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.915 ns/day, 12.530 hours/ns, 22.169 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.428 | 44.428 | 44.428 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17385 | 0.17385 | 0.17385 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46518 | 0.46518 | 0.46518 | 0.0 | 1.03 Other | | 0.04155 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 717028 ave 717028 max 717028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717028 Ave neighs/atom = 179.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.846921607303, Press = 42.5881154547772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17464.11 -17464.11 -17635.321 -17635.321 331.21896 331.21896 44154.23 44154.23 -296.38695 -296.38695 8000 -17464.5 -17464.5 -17634.513 -17634.513 328.90131 328.90131 44186.489 44186.489 -1819.686 -1819.686 Loop time of 44.2755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.299 hours/ns, 22.586 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.633 | 43.633 | 43.633 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12388 | 0.12388 | 0.12388 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45663 | 0.45663 | 0.45663 | 0.0 | 1.03 Other | | 0.06177 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716206 ave 716206 max 716206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716206 Ave neighs/atom = 179.052 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.538388967333, Press = -7.08441808210224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17464.5 -17464.5 -17634.513 -17634.513 328.90131 328.90131 44186.489 44186.489 -1819.686 -1819.686 9000 -17459.036 -17459.036 -17633.426 -17633.426 337.3706 337.3706 44117.019 44117.019 1911.9908 1911.9908 Loop time of 43.7403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.975 ns/day, 12.150 hours/ns, 22.862 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.032 | 43.032 | 43.032 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15334 | 0.15334 | 0.15334 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5134 | 0.5134 | 0.5134 | 0.0 | 1.17 Other | | 0.0416 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715634 ave 715634 max 715634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715634 Ave neighs/atom = 178.909 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.71455162964, Press = -2.7279321413447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17459.036 -17459.036 -17633.426 -17633.426 337.3706 337.3706 44117.019 44117.019 1911.9908 1911.9908 10000 -17464.757 -17464.757 -17638.543 -17638.543 336.20117 336.20117 44147.892 44147.892 -190.3738 -190.3738 Loop time of 50.4463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.013 hours/ns, 19.823 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.484 | 49.484 | 49.484 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21433 | 0.21433 | 0.21433 | 0.0 | 0.42 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.67643 | 0.67643 | 0.67643 | 0.0 | 1.34 Other | | 0.07166 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716486 ave 716486 max 716486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716486 Ave neighs/atom = 179.121 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.430577618097, Press = 13.5981636915409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17464.757 -17464.757 -17638.543 -17638.543 336.20117 336.20117 44147.892 44147.892 -190.3738 -190.3738 11000 -17464.85 -17464.85 -17635.877 -17635.877 330.86454 330.86454 44191.291 44191.291 -2168.6449 -2168.6449 Loop time of 50.0996 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.917 hours/ns, 19.960 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.303 | 49.303 | 49.303 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088229 | 0.088229 | 0.088229 | 0.0 | 0.18 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.59618 | 0.59618 | 0.59618 | 0.0 | 1.19 Other | | 0.1119 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715480 ave 715480 max 715480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715480 Ave neighs/atom = 178.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.365002993406, Press = -5.26371406269282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17464.85 -17464.85 -17635.877 -17635.877 330.86454 330.86454 44191.291 44191.291 -2168.6449 -2168.6449 12000 -17465.549 -17465.549 -17636.622 -17636.622 330.95302 330.95302 44121.679 44121.679 1200.4995 1200.4995 Loop time of 50.0203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.895 hours/ns, 19.992 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.08 | 49.08 | 49.08 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20393 | 0.20393 | 0.20393 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5948 | 0.5948 | 0.5948 | 0.0 | 1.19 Other | | 0.1418 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715390 ave 715390 max 715390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715390 Ave neighs/atom = 178.847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.958833527632, Press = -2.76089727375629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17465.549 -17465.549 -17636.622 -17636.622 330.95302 330.95302 44121.679 44121.679 1200.4995 1200.4995 13000 -17466.942 -17466.942 -17638.927 -17638.927 332.71594 332.71594 44135.943 44135.943 216.0914 216.0914 Loop time of 49.6908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.803 hours/ns, 20.124 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.899 | 48.899 | 48.899 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10405 | 0.10405 | 0.10405 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.62615 | 0.62615 | 0.62615 | 0.0 | 1.26 Other | | 0.06169 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716226 ave 716226 max 716226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716226 Ave neighs/atom = 179.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.998483521329, Press = 4.73615925854209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17466.942 -17466.942 -17638.927 -17638.927 332.71594 332.71594 44135.943 44135.943 216.0914 216.0914 14000 -17461.957 -17461.957 -17636.876 -17636.876 338.39397 338.39397 44165.842 44165.842 -892.14452 -892.14452 Loop time of 50.2758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.719 ns/day, 13.966 hours/ns, 19.890 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.398 | 49.398 | 49.398 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18398 | 0.18398 | 0.18398 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.58181 | 0.58181 | 0.58181 | 0.0 | 1.16 Other | | 0.1119 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715884 ave 715884 max 715884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715884 Ave neighs/atom = 178.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.83813059194, Press = 2.14479541072197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17461.957 -17461.957 -17636.876 -17636.876 338.39397 338.39397 44165.842 44165.842 -892.14452 -892.14452 15000 -17470.767 -17470.767 -17641.358 -17641.358 330.01992 330.01992 44137.43 44137.43 -413.90515 -413.90515 Loop time of 50.345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.716 ns/day, 13.985 hours/ns, 19.863 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.656 | 49.656 | 49.656 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19347 | 0.19347 | 0.19347 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4742 | 0.4742 | 0.4742 | 0.0 | 0.94 Other | | 0.02139 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715698 ave 715698 max 715698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715698 Ave neighs/atom = 178.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.674495961461, Press = -1.49578753507818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17470.767 -17470.767 -17641.358 -17641.358 330.01992 330.01992 44137.43 44137.43 -413.90515 -413.90515 16000 -17464.783 -17464.783 -17635.219 -17635.219 329.71946 329.71946 44126.486 44126.486 1187.9536 1187.9536 Loop time of 49.7439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.818 hours/ns, 20.103 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.962 | 48.962 | 48.962 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23415 | 0.23415 | 0.23415 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4857 | 0.4857 | 0.4857 | 0.0 | 0.98 Other | | 0.06162 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716004 ave 716004 max 716004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716004 Ave neighs/atom = 179.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.682025340157, Press = 1.11509371344964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17464.783 -17464.783 -17635.219 -17635.219 329.71946 329.71946 44126.486 44126.486 1187.9536 1187.9536 17000 -17454.002 -17454.002 -17630.507 -17630.507 341.46243 341.46243 44168.871 44168.871 -282.56991 -282.56991 Loop time of 49.6443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.740 ns/day, 13.790 hours/ns, 20.143 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.842 | 48.842 | 48.842 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11373 | 0.11373 | 0.11373 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.56429 | 0.56429 | 0.56429 | 0.0 | 1.14 Other | | 0.1239 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716390 ave 716390 max 716390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716390 Ave neighs/atom = 179.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.777301611881, Press = 0.568131592210133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17454.002 -17454.002 -17630.507 -17630.507 341.46243 341.46243 44168.871 44168.871 -282.56991 -282.56991 18000 -17464.652 -17464.652 -17639.241 -17639.241 337.75307 337.75307 44138.981 44138.981 194.67565 194.67565 Loop time of 49.4285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.730 hours/ns, 20.231 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.385 | 48.385 | 48.385 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.174 | 0.174 | 0.174 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.73725 | 0.73725 | 0.73725 | 0.0 | 1.49 Other | | 0.1318 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716214 ave 716214 max 716214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716214 Ave neighs/atom = 179.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.931428292838, Press = 0.942040076034442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17464.652 -17464.652 -17639.241 -17639.241 337.75307 337.75307 44138.981 44138.981 194.67565 194.67565 19000 -17459.135 -17459.135 -17631.407 -17631.407 333.2715 333.2715 44164.304 44164.304 -296.66376 -296.66376 Loop time of 49.0067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.763 ns/day, 13.613 hours/ns, 20.405 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.246 | 48.246 | 48.246 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12353 | 0.12353 | 0.12353 | 0.0 | 0.25 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.59705 | 0.59705 | 0.59705 | 0.0 | 1.22 Other | | 0.04021 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715930 ave 715930 max 715930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715930 Ave neighs/atom = 178.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.061407106858, Press = 0.617501453801556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17459.135 -17459.135 -17631.407 -17631.407 333.2715 333.2715 44164.304 44164.304 -296.66376 -296.66376 20000 -17467.055 -17467.055 -17634.813 -17634.813 324.53932 324.53932 44147.591 44147.591 118.57489 118.57489 Loop time of 49.288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.753 ns/day, 13.691 hours/ns, 20.289 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.502 | 48.502 | 48.502 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21061 | 0.21061 | 0.21061 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.51364 | 0.51364 | 0.51364 | 0.0 | 1.04 Other | | 0.06167 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715918 ave 715918 max 715918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715918 Ave neighs/atom = 178.98 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.111290919334, Press = -0.946448740356189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17467.055 -17467.055 -17634.813 -17634.813 324.53932 324.53932 44147.591 44147.591 118.57489 118.57489 21000 -17458.249 -17458.249 -17631.8 -17631.8 335.74711 335.74711 44135.656 44135.656 1128.9328 1128.9328 Loop time of 49.4286 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.730 hours/ns, 20.231 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.664 | 48.664 | 48.664 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10423 | 0.10423 | 0.10423 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.58668 | 0.58668 | 0.58668 | 0.0 | 1.19 Other | | 0.07382 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715758 ave 715758 max 715758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715758 Ave neighs/atom = 178.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.215138310988, Press = -0.858052775113494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17458.249 -17458.249 -17631.8 -17631.8 335.74711 335.74711 44135.656 44135.656 1128.9328 1128.9328 22000 -17464.114 -17464.114 -17637.865 -17637.865 336.13348 336.13348 44124.37 44124.37 1075.2656 1075.2656 Loop time of 49.7371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.816 hours/ns, 20.106 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.833 | 48.833 | 48.833 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19546 | 0.19546 | 0.19546 | 0.0 | 0.39 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.62669 | 0.62669 | 0.62669 | 0.0 | 1.26 Other | | 0.08179 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716492 ave 716492 max 716492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716492 Ave neighs/atom = 179.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.29242464841, Press = 3.15118899590595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17464.114 -17464.114 -17637.865 -17637.865 336.13348 336.13348 44124.37 44124.37 1075.2656 1075.2656 23000 -17462.479 -17462.479 -17632.227 -17632.227 328.38831 328.38831 44196.949 44196.949 -2033.6166 -2033.6166 Loop time of 48.523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.479 hours/ns, 20.609 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.941 | 47.941 | 47.941 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14405 | 0.14405 | 0.14405 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41664 | 0.41664 | 0.41664 | 0.0 | 0.86 Other | | 0.02154 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716114 ave 716114 max 716114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716114 Ave neighs/atom = 179.029 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.3532665573, Press = 0.965055214282692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17462.479 -17462.479 -17632.227 -17632.227 328.38831 328.38831 44196.949 44196.949 -2033.6166 -2033.6166 24000 -17456.168 -17456.168 -17631.967 -17631.967 340.09611 340.09611 44166.271 44166.271 -299.68861 -299.68861 Loop time of 47.7866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.808 ns/day, 13.274 hours/ns, 20.926 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.023 | 47.023 | 47.023 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19413 | 0.19413 | 0.19413 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.54768 | 0.54768 | 0.54768 | 0.0 | 1.15 Other | | 0.02168 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715454 ave 715454 max 715454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715454 Ave neighs/atom = 178.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.383956642831, Press = -2.35578663407455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17456.168 -17456.168 -17631.967 -17631.967 340.09611 340.09611 44166.271 44166.271 -299.68861 -299.68861 25000 -17465.563 -17465.563 -17635.841 -17635.841 329.41473 329.41473 44110.821 44110.821 1761.9864 1761.9864 Loop time of 50.4071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.002 hours/ns, 19.838 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.556 | 49.556 | 49.556 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18379 | 0.18379 | 0.18379 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54504 | 0.54504 | 0.54504 | 0.0 | 1.08 Other | | 0.1218 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715858 ave 715858 max 715858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715858 Ave neighs/atom = 178.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.466136379976, Press = 1.12312675795702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17465.563 -17465.563 -17635.841 -17635.841 329.41473 329.41473 44110.821 44110.821 1761.9864 1761.9864 26000 -17457.51 -17457.51 -17635.758 -17635.758 344.83324 344.83324 44192.551 44192.551 -2285.1705 -2285.1705 Loop time of 48.0214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.799 ns/day, 13.339 hours/ns, 20.824 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.2 | 47.2 | 47.2 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22341 | 0.22341 | 0.22341 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50592 | 0.50592 | 0.50592 | 0.0 | 1.05 Other | | 0.09178 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716456 ave 716456 max 716456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716456 Ave neighs/atom = 179.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.528713180069, Press = 1.71273181175967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17457.51 -17457.51 -17635.758 -17635.758 344.83324 344.83324 44192.551 44192.551 -2285.1705 -2285.1705 27000 -17462.862 -17462.862 -17635.244 -17635.244 333.48462 333.48462 44172.913 44172.913 -1209.6281 -1209.6281 Loop time of 46.811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.846 ns/day, 13.003 hours/ns, 21.363 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.131 | 46.131 | 46.131 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21336 | 0.21336 | 0.21336 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40462 | 0.40462 | 0.40462 | 0.0 | 0.86 Other | | 0.06151 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715822 ave 715822 max 715822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715822 Ave neighs/atom = 178.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.493423287707, Press = -3.69788764113879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17462.862 -17462.862 -17635.244 -17635.244 333.48462 333.48462 44172.913 44172.913 -1209.6281 -1209.6281 28000 -17464.382 -17464.382 -17634.169 -17634.169 328.46383 328.46383 44096.759 44096.759 2848.8226 2848.8226 Loop time of 46.9944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.839 ns/day, 13.054 hours/ns, 21.279 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.05 | 46.05 | 46.05 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19431 | 0.19431 | 0.19431 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.6675 | 0.6675 | 0.6675 | 0.0 | 1.42 Other | | 0.08202 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715912 ave 715912 max 715912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715912 Ave neighs/atom = 178.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.510927019839, Press = 0.300236161624409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17464.382 -17464.382 -17634.169 -17634.169 328.46383 328.46383 44096.759 44096.759 2848.8226 2848.8226 29000 -17461.97 -17461.97 -17634.131 -17634.131 333.05651 333.05651 44153.808 44153.808 -205.20078 -205.20078 Loop time of 47.1119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.834 ns/day, 13.087 hours/ns, 21.226 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.512 | 46.512 | 46.512 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17381 | 0.17381 | 0.17381 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38491 | 0.38491 | 0.38491 | 0.0 | 0.82 Other | | 0.04157 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716670 ave 716670 max 716670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716670 Ave neighs/atom = 179.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.468406569549, Press = 1.25385367670126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17461.97 -17461.97 -17634.131 -17634.131 333.05651 333.05651 44153.808 44153.808 -205.20078 -205.20078 30000 -17462.206 -17462.206 -17636.54 -17636.54 337.26148 337.26148 44157.704 44157.704 -473.21507 -473.21507 Loop time of 47.2664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.828 ns/day, 13.130 hours/ns, 21.157 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.766 | 46.766 | 46.766 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11336 | 0.11336 | 0.11336 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36533 | 0.36533 | 0.36533 | 0.0 | 0.77 Other | | 0.02148 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716218 ave 716218 max 716218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716218 Ave neighs/atom = 179.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.549615722326, Press = -0.779259788386138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17462.206 -17462.206 -17636.54 -17636.54 337.26148 337.26148 44157.704 44157.704 -473.21507 -473.21507 31000 -17461.586 -17461.586 -17635.281 -17635.281 336.02567 336.02567 44130.134 44130.134 998.73319 998.73319 Loop time of 46.0406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.877 ns/day, 12.789 hours/ns, 21.720 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.158 | 45.158 | 45.158 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15399 | 0.15399 | 0.15399 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.62657 | 0.62657 | 0.62657 | 0.0 | 1.36 Other | | 0.1017 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715846 ave 715846 max 715846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715846 Ave neighs/atom = 178.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.536459002439, Press = 0.221308386350721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17461.586 -17461.586 -17635.281 -17635.281 336.02567 336.02567 44130.134 44130.134 998.73319 998.73319 32000 -17463.173 -17463.173 -17635.075 -17635.075 332.55513 332.55513 44166.715 44166.715 -773.60462 -773.60462 Loop time of 45.049 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.514 hours/ns, 22.198 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.388 | 44.388 | 44.388 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094003 | 0.094003 | 0.094003 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.48532 | 0.48532 | 0.48532 | 0.0 | 1.08 Other | | 0.08164 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716256 ave 716256 max 716256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716256 Ave neighs/atom = 179.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.620139045264, Press = 0.51757920460658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17463.173 -17463.173 -17635.075 -17635.075 332.55513 332.55513 44166.715 44166.715 -773.60462 -773.60462 33000 -17461.643 -17461.643 -17636.573 -17636.573 338.41365 338.41365 44154.555 44154.555 -185.69605 -185.69605 Loop time of 42.9129 on 1 procs for 1000 steps with 4000 atoms Performance: 2.013 ns/day, 11.920 hours/ns, 23.303 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.275 | 42.275 | 42.275 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1408 | 0.1408 | 0.1408 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39553 | 0.39553 | 0.39553 | 0.0 | 0.92 Other | | 0.1018 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715652 ave 715652 max 715652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715652 Ave neighs/atom = 178.913 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.587897458742, Press = -0.493957315410917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17461.643 -17461.643 -17636.573 -17636.573 338.41365 338.41365 44154.555 44154.555 -185.69605 -185.69605 34000 -17464.405 -17464.405 -17636.906 -17636.906 333.71377 333.71377 44134.535 44134.535 526.43154 526.43154 Loop time of 43.6542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.979 ns/day, 12.126 hours/ns, 22.907 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.813 | 42.813 | 42.813 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21364 | 0.21364 | 0.21364 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50605 | 0.50605 | 0.50605 | 0.0 | 1.16 Other | | 0.1216 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715758 ave 715758 max 715758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715758 Ave neighs/atom = 178.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.561318117101, Press = 0.719368801241304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17464.405 -17464.405 -17636.906 -17636.906 333.71377 333.71377 44134.535 44134.535 526.43154 526.43154 35000 -17465.711 -17465.711 -17636.572 -17636.572 330.54193 330.54193 44161.397 44161.397 -757.57023 -757.57023 Loop time of 43.4518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.988 ns/day, 12.070 hours/ns, 23.014 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.68 | 42.68 | 42.68 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15395 | 0.15395 | 0.15395 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55592 | 0.55592 | 0.55592 | 0.0 | 1.28 Other | | 0.0616 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715984 ave 715984 max 715984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715984 Ave neighs/atom = 178.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.596077370308, Press = 0.933684541418023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17465.711 -17465.711 -17636.572 -17636.572 330.54193 330.54193 44161.397 44161.397 -757.57023 -757.57023 36000 -17461.492 -17461.492 -17635.572 -17635.572 336.77103 336.77103 44168.834 44168.834 -1164.8058 -1164.8058 Loop time of 42.9403 on 1 procs for 1000 steps with 4000 atoms Performance: 2.012 ns/day, 11.928 hours/ns, 23.288 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.129 | 42.129 | 42.129 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3038 | 0.3038 | 0.3038 | 0.0 | 0.71 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4248 | 0.4248 | 0.4248 | 0.0 | 0.99 Other | | 0.08226 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716004 ave 716004 max 716004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716004 Ave neighs/atom = 179.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.568338602936, Press = -2.17028757166137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17461.492 -17461.492 -17635.572 -17635.572 336.77103 336.77103 44168.834 44168.834 -1164.8058 -1164.8058 37000 -17463.829 -17463.829 -17634.848 -17634.848 330.84835 330.84835 44089.427 44089.427 3141.6644 3141.6644 Loop time of 41.3123 on 1 procs for 1000 steps with 4000 atoms Performance: 2.091 ns/day, 11.476 hours/ns, 24.206 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.771 | 40.771 | 40.771 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093785 | 0.093785 | 0.093785 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38619 | 0.38619 | 0.38619 | 0.0 | 0.93 Other | | 0.06164 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716168 ave 716168 max 716168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716168 Ave neighs/atom = 179.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.49848257431, Press = 0.61223085590313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17463.829 -17463.829 -17634.848 -17634.848 330.84835 330.84835 44089.427 44089.427 3141.6644 3141.6644 38000 -17461.62 -17461.62 -17633.498 -17633.498 332.50902 332.50902 44174.277 44174.277 -1066.9177 -1066.9177 Loop time of 42.127 on 1 procs for 1000 steps with 4000 atoms Performance: 2.051 ns/day, 11.702 hours/ns, 23.738 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.548 | 41.548 | 41.548 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17332 | 0.17332 | 0.17332 | 0.0 | 0.41 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.34453 | 0.34453 | 0.34453 | 0.0 | 0.82 Other | | 0.06127 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716868 ave 716868 max 716868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716868 Ave neighs/atom = 179.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.456154789748, Press = 1.08756528881478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17461.62 -17461.62 -17633.498 -17633.498 332.50902 332.50902 44174.277 44174.277 -1066.9177 -1066.9177 39000 -17458.005 -17458.005 -17631.069 -17631.069 334.80309 334.80309 44165.662 44165.662 -303.30296 -303.30296 Loop time of 43.3071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.995 ns/day, 12.030 hours/ns, 23.091 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.693 | 42.693 | 42.693 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22412 | 0.22412 | 0.22412 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34772 | 0.34772 | 0.34772 | 0.0 | 0.80 Other | | 0.04176 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715948 ave 715948 max 715948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715948 Ave neighs/atom = 178.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.430113049877, Press = -0.310001488389301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17458.005 -17458.005 -17631.069 -17631.069 334.80309 334.80309 44165.662 44165.662 -303.30296 -303.30296 40000 -17464.344 -17464.344 -17638.872 -17638.872 337.63633 337.63633 44137.475 44137.475 -15.973666 -15.973666 Loop time of 41.8093 on 1 procs for 1000 steps with 4000 atoms Performance: 2.067 ns/day, 11.614 hours/ns, 23.918 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.039 | 41.039 | 41.039 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1637 | 0.1637 | 0.1637 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.54499 | 0.54499 | 0.54499 | 0.0 | 1.30 Other | | 0.06156 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716178 ave 716178 max 716178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716178 Ave neighs/atom = 179.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.452695259682, Press = 0.239847240720588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17464.344 -17464.344 -17638.872 -17638.872 337.63633 337.63633 44137.475 44137.475 -15.973666 -15.973666 41000 -17461.272 -17461.272 -17632.182 -17632.182 330.63786 330.63786 44162.155 44162.155 -345.83536 -345.83536 Loop time of 41.561 on 1 procs for 1000 steps with 4000 atoms Performance: 2.079 ns/day, 11.545 hours/ns, 24.061 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.849 | 40.849 | 40.849 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12472 | 0.12472 | 0.12472 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.50541 | 0.50541 | 0.50541 | 0.0 | 1.22 Other | | 0.08178 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716178 ave 716178 max 716178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716178 Ave neighs/atom = 179.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.50352155536, Press = 0.204974826160747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17461.272 -17461.272 -17632.182 -17632.182 330.63786 330.63786 44162.155 44162.155 -345.83536 -345.83536 42000 -17468.046 -17468.046 -17638.986 -17638.986 330.6951 330.6951 44137.123 44137.123 66.824544 66.824544 Loop time of 41.6138 on 1 procs for 1000 steps with 4000 atoms Performance: 2.076 ns/day, 11.559 hours/ns, 24.030 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.953 | 40.953 | 40.953 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17382 | 0.17382 | 0.17382 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46577 | 0.46577 | 0.46577 | 0.0 | 1.12 Other | | 0.02145 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715968 ave 715968 max 715968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715968 Ave neighs/atom = 178.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.448117951119, Press = -1.20082384392051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17468.046 -17468.046 -17638.986 -17638.986 330.6951 330.6951 44137.123 44137.123 66.824544 66.824544 43000 -17465.703 -17465.703 -17638.294 -17638.294 333.88915 333.88915 44107.852 44107.852 1800.6865 1800.6865 Loop time of 40.8641 on 1 procs for 1000 steps with 4000 atoms Performance: 2.114 ns/day, 11.351 hours/ns, 24.471 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.332 | 40.332 | 40.332 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12396 | 0.12396 | 0.12396 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30583 | 0.30583 | 0.30583 | 0.0 | 0.75 Other | | 0.1018 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716046 ave 716046 max 716046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716046 Ave neighs/atom = 179.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.421561110811, Press = 0.626982820410756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17465.703 -17465.703 -17638.294 -17638.294 333.88915 333.88915 44107.852 44107.852 1800.6865 1800.6865 44000 -17462.705 -17462.705 -17633.128 -17633.128 329.69487 329.69487 44176.869 44176.869 -1404.2971 -1404.2971 Loop time of 43.4622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.988 ns/day, 12.073 hours/ns, 23.008 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.738 | 42.738 | 42.738 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15639 | 0.15639 | 0.15639 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48604 | 0.48604 | 0.48604 | 0.0 | 1.12 Other | | 0.08156 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716596 ave 716596 max 716596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716596 Ave neighs/atom = 179.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.402732078407, Press = 0.480078796729169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17462.705 -17462.705 -17633.128 -17633.128 329.69487 329.69487 44176.869 44176.869 -1404.2971 -1404.2971 45000 -17463.282 -17463.282 -17634.807 -17634.807 331.82668 331.82668 44153.491 44153.491 -209.26986 -209.26986 Loop time of 41.5956 on 1 procs for 1000 steps with 4000 atoms Performance: 2.077 ns/day, 11.554 hours/ns, 24.041 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.875 | 40.875 | 40.875 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15361 | 0.15361 | 0.15361 | 0.0 | 0.37 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.52521 | 0.52521 | 0.52521 | 0.0 | 1.26 Other | | 0.04159 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715808 ave 715808 max 715808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715808 Ave neighs/atom = 178.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.34637895643, Press = -1.11592724163894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17463.282 -17463.282 -17634.807 -17634.807 331.82668 331.82668 44153.491 44153.491 -209.26986 -209.26986 46000 -17463.745 -17463.745 -17636.201 -17636.201 333.62748 333.62748 44063.259 44063.259 4026.5692 4026.5692 Loop time of 40.3928 on 1 procs for 1000 steps with 4000 atoms Performance: 2.139 ns/day, 11.220 hours/ns, 24.757 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.817 | 39.817 | 39.817 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13311 | 0.13311 | 0.13311 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38138 | 0.38138 | 0.38138 | 0.0 | 0.94 Other | | 0.0614 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716306 ave 716306 max 716306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716306 Ave neighs/atom = 179.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.361576581878, Press = 0.187094891959283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17463.745 -17463.745 -17636.201 -17636.201 333.62748 333.62748 44063.259 44063.259 4026.5692 4026.5692 47000 -17456.638 -17456.638 -17633.882 -17633.882 342.89146 342.89146 44183.972 44183.972 -1406.9179 -1406.9179 Loop time of 41.679 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.578 hours/ns, 23.993 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.098 | 41.098 | 41.098 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13388 | 0.13388 | 0.13388 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38525 | 0.38525 | 0.38525 | 0.0 | 0.92 Other | | 0.06161 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 717312 ave 717312 max 717312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717312 Ave neighs/atom = 179.328 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.38862720375, Press = 1.87357030487141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17456.638 -17456.638 -17633.882 -17633.882 342.89146 342.89146 44183.972 44183.972 -1406.9179 -1406.9179 48000 -17463.973 -17463.973 -17637.358 -17637.358 335.424 335.424 44187.282 44187.282 -2065.4668 -2065.4668 Loop time of 38.1018 on 1 procs for 1000 steps with 4000 atoms Performance: 2.268 ns/day, 10.584 hours/ns, 26.246 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.601 | 37.601 | 37.601 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11348 | 0.11348 | 0.11348 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30597 | 0.30597 | 0.30597 | 0.0 | 0.80 Other | | 0.08167 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715788 ave 715788 max 715788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715788 Ave neighs/atom = 178.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415304707563, Press = -1.12009238908722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17463.973 -17463.973 -17637.358 -17637.358 335.424 335.424 44187.282 44187.282 -2065.4668 -2065.4668 49000 -17462.081 -17462.081 -17636.007 -17636.007 336.4719 336.4719 44120.3 44120.3 1438.9439 1438.9439 Loop time of 36.7866 on 1 procs for 1000 steps with 4000 atoms Performance: 2.349 ns/day, 10.219 hours/ns, 27.184 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.257 | 36.257 | 36.257 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11352 | 0.11352 | 0.11352 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39464 | 0.39464 | 0.39464 | 0.0 | 1.07 Other | | 0.02162 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715398 ave 715398 max 715398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715398 Ave neighs/atom = 178.85 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.419836072917, Press = -0.278140225513218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17462.081 -17462.081 -17636.007 -17636.007 336.4719 336.4719 44120.3 44120.3 1438.9439 1438.9439 50000 -17469.319 -17469.319 -17638.668 -17638.668 327.61643 327.61643 44133.11 44133.11 126.60933 126.60933 Loop time of 35.6089 on 1 procs for 1000 steps with 4000 atoms Performance: 2.426 ns/day, 9.891 hours/ns, 28.083 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.956 | 34.956 | 34.956 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17363 | 0.17363 | 0.17363 | 0.0 | 0.49 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39778 | 0.39778 | 0.39778 | 0.0 | 1.12 Other | | 0.08174 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716534 ave 716534 max 716534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716534 Ave neighs/atom = 179.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.390974104215, Press = 1.20258038699264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17469.319 -17469.319 -17638.668 -17638.668 327.61643 327.61643 44133.11 44133.11 126.60933 126.60933 51000 -17462.614 -17462.614 -17635.285 -17635.285 334.04378 334.04378 44188.654 44188.654 -1829.2434 -1829.2434 Loop time of 37.8027 on 1 procs for 1000 steps with 4000 atoms Performance: 2.286 ns/day, 10.501 hours/ns, 26.453 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.273 | 37.273 | 37.273 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1937 | 0.1937 | 0.1937 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29496 | 0.29496 | 0.29496 | 0.0 | 0.78 Other | | 0.04148 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716386 ave 716386 max 716386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716386 Ave neighs/atom = 179.096 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.361304136561, Press = -0.592282930407411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17462.614 -17462.614 -17635.285 -17635.285 334.04378 334.04378 44188.654 44188.654 -1829.2434 -1829.2434 52000 -17469.023 -17469.023 -17638.662 -17638.662 328.17863 328.17863 44089.989 44089.989 2595.6716 2595.6716 Loop time of 37.6203 on 1 procs for 1000 steps with 4000 atoms Performance: 2.297 ns/day, 10.450 hours/ns, 26.581 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.962 | 36.962 | 36.962 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13294 | 0.13294 | 0.13294 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46375 | 0.46375 | 0.46375 | 0.0 | 1.23 Other | | 0.06141 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715686 ave 715686 max 715686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715686 Ave neighs/atom = 178.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.3076568929, Press = -1.73122895236673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17469.023 -17469.023 -17638.662 -17638.662 328.17863 328.17863 44089.989 44089.989 2595.6716 2595.6716 53000 -17465.844 -17465.844 -17638.832 -17638.832 334.65665 334.65665 44120.769 44120.769 1175.4835 1175.4835 Loop time of 37.8602 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.517 hours/ns, 26.413 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.237 | 37.237 | 37.237 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14707 | 0.14707 | 0.14707 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43476 | 0.43476 | 0.43476 | 0.0 | 1.15 Other | | 0.04142 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716524 ave 716524 max 716524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716524 Ave neighs/atom = 179.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.311799140541, Press = 1.09711642413352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17465.844 -17465.844 -17638.832 -17638.832 334.65665 334.65665 44120.769 44120.769 1175.4835 1175.4835 54000 -17464.631 -17464.631 -17632.931 -17632.931 325.58966 325.58966 44176.603 44176.603 -1163.8325 -1163.8325 Loop time of 39.4403 on 1 procs for 1000 steps with 4000 atoms Performance: 2.191 ns/day, 10.956 hours/ns, 25.355 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.868 | 38.868 | 38.868 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11372 | 0.11372 | 0.11372 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41683 | 0.41683 | 0.41683 | 0.0 | 1.06 Other | | 0.04178 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716030 ave 716030 max 716030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716030 Ave neighs/atom = 179.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.32989638614, Press = 0.431269305872713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17464.631 -17464.631 -17632.931 -17632.931 325.58966 325.58966 44176.603 44176.603 -1163.8325 -1163.8325 55000 -17468.146 -17468.146 -17637.138 -17637.138 326.92783 326.92783 44151.206 44151.206 -267.48844 -267.48844 Loop time of 45.2051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.557 hours/ns, 22.121 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.442 | 44.442 | 44.442 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13443 | 0.13443 | 0.13443 | 0.0 | 0.30 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.58731 | 0.58731 | 0.58731 | 0.0 | 1.30 Other | | 0.0417 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715836 ave 715836 max 715836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715836 Ave neighs/atom = 178.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.33934749497, Press = -0.75786373870172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17468.146 -17468.146 -17637.138 -17637.138 326.92783 326.92783 44151.206 44151.206 -267.48844 -267.48844 56000 -17461.546 -17461.546 -17633.568 -17633.568 332.78872 332.78872 44120.649 44120.649 1582.702 1582.702 Loop time of 45.0502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.514 hours/ns, 22.197 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.508 | 44.508 | 44.508 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11425 | 0.11425 | 0.11425 | 0.0 | 0.25 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.38602 | 0.38602 | 0.38602 | 0.0 | 0.86 Other | | 0.04197 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715690 ave 715690 max 715690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715690 Ave neighs/atom = 178.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.315867606169, Press = 0.688674354843989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17461.546 -17461.546 -17633.568 -17633.568 332.78872 332.78872 44120.649 44120.649 1582.702 1582.702 57000 -17465.922 -17465.922 -17636.229 -17636.229 329.47105 329.47105 44218.664 44218.664 -3661.3699 -3661.3699 Loop time of 45.9472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.880 ns/day, 12.763 hours/ns, 21.764 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.255 | 45.255 | 45.255 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13461 | 0.13461 | 0.13461 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48633 | 0.48633 | 0.48633 | 0.0 | 1.06 Other | | 0.07166 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716492 ave 716492 max 716492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716492 Ave neighs/atom = 179.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.271515385344, Press = 1.01367808157998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17465.922 -17465.922 -17636.229 -17636.229 329.47105 329.47105 44218.664 44218.664 -3661.3699 -3661.3699 58000 -17466.898 -17466.898 -17635.502 -17635.502 326.17525 326.17525 44157.239 44157.239 -543.5489 -543.5489 Loop time of 43.4062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.990 ns/day, 12.057 hours/ns, 23.038 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.785 | 42.785 | 42.785 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1143 | 0.1143 | 0.1143 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44464 | 0.44464 | 0.44464 | 0.0 | 1.02 Other | | 0.06182 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714996 ave 714996 max 714996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714996 Ave neighs/atom = 178.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.253112890191, Press = -1.60644495022383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17466.898 -17466.898 -17635.502 -17635.502 326.17525 326.17525 44157.239 44157.239 -543.5489 -543.5489 59000 -17463.222 -17463.222 -17634.696 -17634.696 331.72862 331.72862 44116.941 44116.941 1553.7577 1553.7577 Loop time of 45.3394 on 1 procs for 1000 steps with 4000 atoms Performance: 1.906 ns/day, 12.594 hours/ns, 22.056 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.599 | 44.599 | 44.599 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17326 | 0.17326 | 0.17326 | 0.0 | 0.38 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.50575 | 0.50575 | 0.50575 | 0.0 | 1.12 Other | | 0.06174 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716168 ave 716168 max 716168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716168 Ave neighs/atom = 179.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.253320830413, Press = 0.266674075399134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17463.222 -17463.222 -17634.696 -17634.696 331.72862 331.72862 44116.941 44116.941 1553.7577 1553.7577 60000 -17463.866 -17463.866 -17637.243 -17637.243 335.40977 335.40977 44151.769 44151.769 -323.15068 -323.15068 Loop time of 41.6785 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.577 hours/ns, 23.993 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.097 | 41.097 | 41.097 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15364 | 0.15364 | 0.15364 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3865 | 0.3865 | 0.3865 | 0.0 | 0.93 Other | | 0.04171 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716548 ave 716548 max 716548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716548 Ave neighs/atom = 179.137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.233730007923, Press = 0.734870221497444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17463.866 -17463.866 -17637.243 -17637.243 335.40977 335.40977 44151.769 44151.769 -323.15068 -323.15068 61000 -17469.626 -17469.626 -17638.027 -17638.027 325.78207 325.78207 44171.915 44171.915 -1571.5128 -1571.5128 Loop time of 41.3804 on 1 procs for 1000 steps with 4000 atoms Performance: 2.088 ns/day, 11.495 hours/ns, 24.166 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.781 | 40.781 | 40.781 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16364 | 0.16364 | 0.16364 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39443 | 0.39443 | 0.39443 | 0.0 | 0.95 Other | | 0.04136 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716102 ave 716102 max 716102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716102 Ave neighs/atom = 179.025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.223291172551, Press = -0.320674610095054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17469.626 -17469.626 -17638.027 -17638.027 325.78207 325.78207 44171.915 44171.915 -1571.5128 -1571.5128 62000 -17463.787 -17463.787 -17638.271 -17638.271 337.55038 337.55038 44112.033 44112.033 1471.8004 1471.8004 Loop time of 40.7459 on 1 procs for 1000 steps with 4000 atoms Performance: 2.120 ns/day, 11.318 hours/ns, 24.542 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.199 | 40.199 | 40.199 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13322 | 0.13322 | 0.13322 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37193 | 0.37193 | 0.37193 | 0.0 | 0.91 Other | | 0.0416 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715692 ave 715692 max 715692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715692 Ave neighs/atom = 178.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.174949157201, Press = -0.86538688107218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17463.787 -17463.787 -17638.271 -17638.271 337.55038 337.55038 44112.033 44112.033 1471.8004 1471.8004 63000 -17468.128 -17468.128 -17640.325 -17640.325 333.12681 333.12681 44090.624 44090.624 2335.3983 2335.3983 Loop time of 41.1648 on 1 procs for 1000 steps with 4000 atoms Performance: 2.099 ns/day, 11.435 hours/ns, 24.293 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.614 | 40.614 | 40.614 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15368 | 0.15368 | 0.15368 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35496 | 0.35496 | 0.35496 | 0.0 | 0.86 Other | | 0.0417 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716592 ave 716592 max 716592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716592 Ave neighs/atom = 179.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161403454055, Press = 1.41813800364795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17468.128 -17468.128 -17640.325 -17640.325 333.12681 333.12681 44090.624 44090.624 2335.3983 2335.3983 64000 -17463.981 -17463.981 -17636.012 -17636.012 332.80525 332.80525 44173.972 44173.972 -1205.1373 -1205.1373 Loop time of 40.6995 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.305 hours/ns, 24.570 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.868 | 39.868 | 39.868 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17334 | 0.17334 | 0.17334 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.60687 | 0.60687 | 0.60687 | 0.0 | 1.49 Other | | 0.0517 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716574 ave 716574 max 716574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716574 Ave neighs/atom = 179.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.129130000708, Press = 0.329927771539123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17463.981 -17463.981 -17636.012 -17636.012 332.80525 332.80525 44173.972 44173.972 -1205.1373 -1205.1373 65000 -17465.037 -17465.037 -17635.82 -17635.82 330.39037 330.39037 44136.975 44136.975 448.0482 448.0482 Loop time of 41.151 on 1 procs for 1000 steps with 4000 atoms Performance: 2.100 ns/day, 11.431 hours/ns, 24.301 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.578 | 40.578 | 40.578 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12492 | 0.12492 | 0.12492 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32595 | 0.32595 | 0.32595 | 0.0 | 0.79 Other | | 0.122 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715790 ave 715790 max 715790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715790 Ave neighs/atom = 178.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.117031928696, Press = -0.2532515941113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17465.037 -17465.037 -17635.82 -17635.82 330.39037 330.39037 44136.975 44136.975 448.0482 448.0482 66000 -17456.107 -17456.107 -17633.532 -17633.532 343.24049 343.24049 44139.194 44139.194 850.82582 850.82582 Loop time of 40.2404 on 1 procs for 1000 steps with 4000 atoms Performance: 2.147 ns/day, 11.178 hours/ns, 24.851 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.699 | 39.699 | 39.699 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066521 | 0.066521 | 0.066521 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43314 | 0.43314 | 0.43314 | 0.0 | 1.08 Other | | 0.04149 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716312 ave 716312 max 716312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716312 Ave neighs/atom = 179.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1137933814, Press = 0.733094014011802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17456.107 -17456.107 -17633.532 -17633.532 343.24049 343.24049 44139.194 44139.194 850.82582 850.82582 67000 -17464.686 -17464.686 -17632.873 -17632.873 325.36845 325.36845 44175.256 44175.256 -1089.4477 -1089.4477 Loop time of 39.6363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.180 ns/day, 11.010 hours/ns, 25.229 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.926 | 38.926 | 38.926 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11324 | 0.11324 | 0.11324 | 0.0 | 0.29 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.45529 | 0.45529 | 0.45529 | 0.0 | 1.15 Other | | 0.1417 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716266 ave 716266 max 716266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716266 Ave neighs/atom = 179.066 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.154494261803, Press = 0.498327031298789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17464.686 -17464.686 -17632.873 -17632.873 325.36845 325.36845 44175.256 44175.256 -1089.4477 -1089.4477 68000 -17458.587 -17458.587 -17633.048 -17633.048 337.50797 337.50797 44169.412 44169.412 -934.12241 -934.12241 Loop time of 37.4861 on 1 procs for 1000 steps with 4000 atoms Performance: 2.305 ns/day, 10.413 hours/ns, 26.677 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.999 | 36.999 | 36.999 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12207 | 0.12207 | 0.12207 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2835 | 0.2835 | 0.2835 | 0.0 | 0.76 Other | | 0.08134 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715702 ave 715702 max 715702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715702 Ave neighs/atom = 178.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.170513922232, Press = -0.884165919508852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17458.587 -17458.587 -17633.048 -17633.048 337.50797 337.50797 44169.412 44169.412 -934.12241 -934.12241 69000 -17464.92 -17464.92 -17634.678 -17634.678 328.40834 328.40834 44091.916 44091.916 3013.1685 3013.1685 Loop time of 40.4118 on 1 procs for 1000 steps with 4000 atoms Performance: 2.138 ns/day, 11.226 hours/ns, 24.745 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.781 | 39.781 | 39.781 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053013 | 0.053013 | 0.053013 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53585 | 0.53585 | 0.53585 | 0.0 | 1.33 Other | | 0.04161 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716052 ave 716052 max 716052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716052 Ave neighs/atom = 179.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172886211535, Press = 0.354161937619738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17464.92 -17464.92 -17634.678 -17634.678 328.40834 328.40834 44091.916 44091.916 3013.1685 3013.1685 70000 -17463.857 -17463.857 -17636.571 -17636.571 334.12867 334.12867 44166.144 44166.144 -1145.2746 -1145.2746 Loop time of 39.8778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.167 ns/day, 11.077 hours/ns, 25.077 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.285 | 39.285 | 39.285 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17418 | 0.17418 | 0.17418 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37629 | 0.37629 | 0.37629 | 0.0 | 0.94 Other | | 0.04189 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716594 ave 716594 max 716594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716594 Ave neighs/atom = 179.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.165157881717, Press = 0.704764033426456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17463.857 -17463.857 -17636.571 -17636.571 334.12867 334.12867 44166.144 44166.144 -1145.2746 -1145.2746 71000 -17466.571 -17466.571 -17635.037 -17635.037 325.9097 325.9097 44169.372 44169.372 -1029.4838 -1029.4838 Loop time of 38.6748 on 1 procs for 1000 steps with 4000 atoms Performance: 2.234 ns/day, 10.743 hours/ns, 25.857 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.985 | 37.985 | 37.985 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16323 | 0.16323 | 0.16323 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44517 | 0.44517 | 0.44517 | 0.0 | 1.15 Other | | 0.08151 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715858 ave 715858 max 715858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715858 Ave neighs/atom = 178.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.127259134027, Press = -0.339714372759725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17466.571 -17466.571 -17635.037 -17635.037 325.9097 325.9097 44169.372 44169.372 -1029.4838 -1029.4838 72000 -17466.197 -17466.197 -17637.486 -17637.486 331.37025 331.37025 44121.106 44121.106 1209.3627 1209.3627 Loop time of 40.4027 on 1 procs for 1000 steps with 4000 atoms Performance: 2.138 ns/day, 11.223 hours/ns, 24.751 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.698 | 39.698 | 39.698 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13352 | 0.13352 | 0.13352 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46853 | 0.46853 | 0.46853 | 0.0 | 1.16 Other | | 0.1028 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715734 ave 715734 max 715734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715734 Ave neighs/atom = 178.934 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.13729431519, Press = -0.233920063807953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17466.197 -17466.197 -17637.486 -17637.486 331.37025 331.37025 44121.106 44121.106 1209.3627 1209.3627 73000 -17459.219 -17459.219 -17634.118 -17634.118 338.354 338.354 44143.29 44143.29 369.5722 369.5722 Loop time of 38.1079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.267 ns/day, 10.586 hours/ns, 26.241 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.447 | 37.447 | 37.447 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13375 | 0.13375 | 0.13375 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.48522 | 0.48522 | 0.48522 | 0.0 | 1.27 Other | | 0.04159 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716508 ave 716508 max 716508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716508 Ave neighs/atom = 179.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147765351731, Press = 2.01705974369142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17459.219 -17459.219 -17634.118 -17634.118 338.354 338.354 44143.29 44143.29 369.5722 369.5722 74000 -17466.708 -17466.708 -17637.933 -17637.933 331.24706 331.24706 44213.657 44213.657 -3671.232 -3671.232 Loop time of 40.156 on 1 procs for 1000 steps with 4000 atoms Performance: 2.152 ns/day, 11.154 hours/ns, 24.903 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.617 | 39.617 | 39.617 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13513 | 0.13513 | 0.13513 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36222 | 0.36222 | 0.36222 | 0.0 | 0.90 Other | | 0.04161 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716506 ave 716506 max 716506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716506 Ave neighs/atom = 179.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.161211596516, Press = -0.2585137035742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17466.708 -17466.708 -17637.933 -17637.933 331.24706 331.24706 44213.657 44213.657 -3671.232 -3671.232 75000 -17461.902 -17461.902 -17635.049 -17635.049 334.96346 334.96346 44129.169 44129.169 1015.4161 1015.4161 Loop time of 39.3866 on 1 procs for 1000 steps with 4000 atoms Performance: 2.194 ns/day, 10.941 hours/ns, 25.389 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.862 | 38.862 | 38.862 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098114 | 0.098114 | 0.098114 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38502 | 0.38502 | 0.38502 | 0.0 | 0.98 Other | | 0.04154 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715076 ave 715076 max 715076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715076 Ave neighs/atom = 178.769 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.143712175897, Press = -0.265754895152919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17461.902 -17461.902 -17635.049 -17635.049 334.96346 334.96346 44129.169 44129.169 1015.4161 1015.4161 76000 -17467.822 -17467.822 -17637.164 -17637.164 327.6027 327.6027 44127.311 44127.311 424.04485 424.04485 Loop time of 37.3798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.311 ns/day, 10.383 hours/ns, 26.752 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.789 | 36.789 | 36.789 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1634 | 0.1634 | 0.1634 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3254 | 0.3254 | 0.3254 | 0.0 | 0.87 Other | | 0.1017 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716436 ave 716436 max 716436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716436 Ave neighs/atom = 179.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.122890314791, Press = 0.654818936376576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17467.822 -17467.822 -17637.164 -17637.164 327.6027 327.6027 44127.311 44127.311 424.04485 424.04485 77000 -17465.246 -17465.246 -17635.239 -17635.239 328.86385 328.86385 44162.087 44162.087 -883.54484 -883.54484 Loop time of 36.2877 on 1 procs for 1000 steps with 4000 atoms Performance: 2.381 ns/day, 10.080 hours/ns, 27.558 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.827 | 35.827 | 35.827 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053357 | 0.053357 | 0.053357 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38538 | 0.38538 | 0.38538 | 0.0 | 1.06 Other | | 0.02165 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716742 ave 716742 max 716742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716742 Ave neighs/atom = 179.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 44148.1933105604 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0