# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5240105092525478*${_u_distance} variable latticeconst_converted equal 3.5240105092525478*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52401050925255 Lattice spacing in x,y,z = 3.52401 3.52401 3.52401 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2401 35.2401 35.2401) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000422955 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003 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 43763.4533550221 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43763.4533550221/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43763.4533550221/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43763.4533550221/(1*1*${_u_distance}) variable V0_metal equal 43763.4533550221/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43763.4533550221*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43763.4533550221 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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 -17980.722 -17980.722 -18111.578 -18111.578 253.15 253.15 43763.453 43763.453 3193.7601 3193.7601 1000 -17838.641 -17838.641 -17969.687 -17969.687 253.51612 253.51612 44244.335 44244.335 -2366.9515 -2366.9515 Loop time of 34.8671 on 1 procs for 1000 steps with 4000 atoms Performance: 2.478 ns/day, 9.685 hours/ns, 28.680 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.272 | 34.272 | 34.272 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13347 | 0.13347 | 0.13347 | 0.0 | 0.38 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.44047 | 0.44047 | 0.44047 | 0.0 | 1.26 Other | | 0.0216 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17838.641 -17838.641 -17969.687 -17969.687 253.51612 253.51612 44244.335 44244.335 -2366.9515 -2366.9515 2000 -17848.686 -17848.686 -17975.799 -17975.799 245.90952 245.90952 44154.141 44154.141 500.1725 500.1725 Loop time of 34.9269 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.702 hours/ns, 28.631 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.372 | 34.372 | 34.372 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13385 | 0.13385 | 0.13385 | 0.0 | 0.38 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.37923 | 0.37923 | 0.37923 | 0.0 | 1.09 Other | | 0.04133 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698032 ave 698032 max 698032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698032 Ave neighs/atom = 174.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17848.686 -17848.686 -17975.799 -17975.799 245.90952 245.90952 44154.141 44154.141 500.1725 500.1725 3000 -17845.957 -17845.957 -17979.174 -17979.174 257.71817 257.71817 44167.51 44167.51 -273.25826 -273.25826 Loop time of 35.5604 on 1 procs for 1000 steps with 4000 atoms Performance: 2.430 ns/day, 9.878 hours/ns, 28.121 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.963 | 34.963 | 34.963 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12336 | 0.12336 | 0.12336 | 0.0 | 0.35 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.41147 | 0.41147 | 0.41147 | 0.0 | 1.16 Other | | 0.06224 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699566 ave 699566 max 699566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699566 Ave neighs/atom = 174.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17845.957 -17845.957 -17979.174 -17979.174 257.71817 257.71817 44167.51 44167.51 -273.25826 -273.25826 4000 -17846.243 -17846.243 -17978.235 -17978.235 255.34815 255.34815 44180.665 44180.665 -667.31406 -667.31406 Loop time of 34.159 on 1 procs for 1000 steps with 4000 atoms Performance: 2.529 ns/day, 9.489 hours/ns, 29.275 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.533 | 33.533 | 33.533 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14394 | 0.14394 | 0.14394 | 0.0 | 0.42 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.4408 | 0.4408 | 0.4408 | 0.0 | 1.29 Other | | 0.04169 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699388 ave 699388 max 699388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699388 Ave neighs/atom = 174.847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17846.243 -17846.243 -17978.235 -17978.235 255.34815 255.34815 44180.665 44180.665 -667.31406 -667.31406 5000 -17848.174 -17848.174 -17979.967 -17979.967 254.96332 254.96332 44142.305 44142.305 685.91469 685.91469 Loop time of 32.9648 on 1 procs for 1000 steps with 4000 atoms Performance: 2.621 ns/day, 9.157 hours/ns, 30.335 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.49 | 32.49 | 32.49 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073816 | 0.073816 | 0.073816 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3797 | 0.3797 | 0.3797 | 0.0 | 1.15 Other | | 0.02162 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699316 ave 699316 max 699316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699316 Ave neighs/atom = 174.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.858479951567, Press = -389.392938569954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17848.174 -17848.174 -17979.967 -17979.967 254.96332 254.96332 44142.305 44142.305 685.91469 685.91469 6000 -17844.883 -17844.883 -17976.177 -17976.177 253.99765 253.99765 44206.324 44206.324 -1564.3212 -1564.3212 Loop time of 32.3325 on 1 procs for 1000 steps with 4000 atoms Performance: 2.672 ns/day, 8.981 hours/ns, 30.929 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.752 | 31.752 | 31.752 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13345 | 0.13345 | 0.13345 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36545 | 0.36545 | 0.36545 | 0.0 | 1.13 Other | | 0.08159 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699460 ave 699460 max 699460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699460 Ave neighs/atom = 174.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.676296336094, Press = 8.74829750455406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17844.883 -17844.883 -17976.177 -17976.177 253.99765 253.99765 44206.324 44206.324 -1564.3212 -1564.3212 7000 -17848.861 -17848.861 -17978.308 -17978.308 250.42328 250.42328 44131.948 44131.948 1247.4646 1247.4646 Loop time of 31.8028 on 1 procs for 1000 steps with 4000 atoms Performance: 2.717 ns/day, 8.834 hours/ns, 31.444 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.169 | 31.169 | 31.169 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18802 | 0.18802 | 0.18802 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38441 | 0.38441 | 0.38441 | 0.0 | 1.21 Other | | 0.06151 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698750 ave 698750 max 698750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698750 Ave neighs/atom = 174.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.961324576541, Press = -31.3871301290098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17848.861 -17848.861 -17978.308 -17978.308 250.42328 250.42328 44131.948 44131.948 1247.4646 1247.4646 8000 -17844.059 -17844.059 -17975.697 -17975.697 254.66149 254.66149 44195.701 44195.701 -1025.37 -1025.37 Loop time of 32.5037 on 1 procs for 1000 steps with 4000 atoms Performance: 2.658 ns/day, 9.029 hours/ns, 30.766 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.994 | 31.994 | 31.994 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33379 | 0.33379 | 0.33379 | 0.0 | 1.03 Other | | 0.04289 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699286 ave 699286 max 699286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699286 Ave neighs/atom = 174.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.051829565642, Press = 4.61654831948632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17844.059 -17844.059 -17975.697 -17975.697 254.66149 254.66149 44195.701 44195.701 -1025.37 -1025.37 9000 -17846.455 -17846.455 -17973.657 -17973.657 246.08165 246.08165 44158.27 44158.27 612.09179 612.09179 Loop time of 31.8696 on 1 procs for 1000 steps with 4000 atoms Performance: 2.711 ns/day, 8.853 hours/ns, 31.378 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.352 | 31.352 | 31.352 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15398 | 0.15398 | 0.15398 | 0.0 | 0.48 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30169 | 0.30169 | 0.30169 | 0.0 | 0.95 Other | | 0.06147 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699022 ave 699022 max 699022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699022 Ave neighs/atom = 174.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.114880502111, Press = -10.586863904531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17846.455 -17846.455 -17973.657 -17973.657 246.08165 246.08165 44158.27 44158.27 612.09179 612.09179 10000 -17850.161 -17850.161 -17976.145 -17976.145 243.72461 243.72461 44146.039 44146.039 777.49217 777.49217 Loop time of 31.3 on 1 procs for 1000 steps with 4000 atoms Performance: 2.760 ns/day, 8.694 hours/ns, 31.949 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.801 | 30.801 | 30.801 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073759 | 0.073759 | 0.073759 | 0.0 | 0.24 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.36383 | 0.36383 | 0.36383 | 0.0 | 1.16 Other | | 0.06148 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699120 ave 699120 max 699120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699120 Ave neighs/atom = 174.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.956030035482, Press = -3.37761900819809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17850.161 -17850.161 -17976.145 -17976.145 243.72461 243.72461 44146.039 44146.039 777.49217 777.49217 11000 -17845.625 -17845.625 -17976.854 -17976.854 253.87071 253.87071 44178.494 44178.494 -498.97385 -498.97385 Loop time of 32.6365 on 1 procs for 1000 steps with 4000 atoms Performance: 2.647 ns/day, 9.066 hours/ns, 30.641 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.039 | 32.039 | 32.039 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13292 | 0.13292 | 0.13292 | 0.0 | 0.41 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38311 | 0.38311 | 0.38311 | 0.0 | 1.17 Other | | 0.08131 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699036 ave 699036 max 699036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699036 Ave neighs/atom = 174.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.822011073867, Press = -5.54888240346759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17845.625 -17845.625 -17976.854 -17976.854 253.87071 253.87071 44178.494 44178.494 -498.97385 -498.97385 12000 -17849.142 -17849.142 -17978.618 -17978.618 250.48062 250.48062 44156.09 44156.09 218.18008 218.18008 Loop time of 31.5158 on 1 procs for 1000 steps with 4000 atoms Performance: 2.741 ns/day, 8.754 hours/ns, 31.730 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.954 | 30.954 | 30.954 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13381 | 0.13381 | 0.13381 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40654 | 0.40654 | 0.40654 | 0.0 | 1.29 Other | | 0.02143 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698798 ave 698798 max 698798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698798 Ave neighs/atom = 174.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.715052891796, Press = -3.8835651134154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17849.142 -17849.142 -17978.618 -17978.618 250.48062 250.48062 44156.09 44156.09 218.18008 218.18008 13000 -17845.458 -17845.458 -17975.52 -17975.52 251.61513 251.61513 44167.643 44167.643 62.236287 62.236287 Loop time of 32.7381 on 1 procs for 1000 steps with 4000 atoms Performance: 2.639 ns/day, 9.094 hours/ns, 30.545 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.126 | 32.126 | 32.126 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14413 | 0.14413 | 0.14413 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44577 | 0.44577 | 0.44577 | 0.0 | 1.36 Other | | 0.02165 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699156 ave 699156 max 699156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699156 Ave neighs/atom = 174.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.729477938976, Press = -2.87883711203497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17845.458 -17845.458 -17975.52 -17975.52 251.61513 251.61513 44167.643 44167.643 62.236287 62.236287 14000 -17842.651 -17842.651 -17977.092 -17977.092 260.08469 260.08469 44158.014 44158.014 419.94625 419.94625 Loop time of 32.2533 on 1 procs for 1000 steps with 4000 atoms Performance: 2.679 ns/day, 8.959 hours/ns, 31.005 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.657 | 31.657 | 31.657 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11428 | 0.11428 | 0.11428 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38023 | 0.38023 | 0.38023 | 0.0 | 1.18 Other | | 0.1019 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699358 ave 699358 max 699358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699358 Ave neighs/atom = 174.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.782025929482, Press = -3.84087789459346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17842.651 -17842.651 -17977.092 -17977.092 260.08469 260.08469 44158.014 44158.014 419.94625 419.94625 15000 -17848.716 -17848.716 -17977.265 -17977.265 248.68543 248.68543 44165.984 44165.984 -64.308459 -64.308459 Loop time of 32.7734 on 1 procs for 1000 steps with 4000 atoms Performance: 2.636 ns/day, 9.104 hours/ns, 30.513 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.13 | 32.13 | 32.13 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11362 | 0.11362 | 0.11362 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.50859 | 0.50859 | 0.50859 | 0.0 | 1.55 Other | | 0.0215 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699128 ave 699128 max 699128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699128 Ave neighs/atom = 174.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.934252488599, Press = 1.43900483517195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17848.716 -17848.716 -17977.265 -17977.265 248.68543 248.68543 44165.984 44165.984 -64.308459 -64.308459 16000 -17846.051 -17846.051 -17974.739 -17974.739 248.95679 248.95679 44150.382 44150.382 825.84017 825.84017 Loop time of 31.988 on 1 procs for 1000 steps with 4000 atoms Performance: 2.701 ns/day, 8.886 hours/ns, 31.262 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.453 | 31.453 | 31.453 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11346 | 0.11346 | 0.11346 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39992 | 0.39992 | 0.39992 | 0.0 | 1.25 Other | | 0.02152 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699398 ave 699398 max 699398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699398 Ave neighs/atom = 174.85 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.823714731782, Press = -6.95257165817701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17846.051 -17846.051 -17974.739 -17974.739 248.95679 248.95679 44150.382 44150.382 825.84017 825.84017 17000 -17848.082 -17848.082 -17976.273 -17976.273 247.99368 247.99368 44170.66 44170.66 -151.6447 -151.6447 Loop time of 32.4851 on 1 procs for 1000 steps with 4000 atoms Performance: 2.660 ns/day, 9.024 hours/ns, 30.783 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.008 | 32.008 | 32.008 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14052 | 0.14052 | 0.14052 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2951 | 0.2951 | 0.2951 | 0.0 | 0.91 Other | | 0.04176 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698942 ave 698942 max 698942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698942 Ave neighs/atom = 174.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.883106793041, Press = 0.562465693117908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17848.082 -17848.082 -17976.273 -17976.273 247.99368 247.99368 44170.66 44170.66 -151.6447 -151.6447 18000 -17845.08 -17845.08 -17975.898 -17975.898 253.07576 253.07576 44164.723 44164.723 164.1445 164.1445 Loop time of 32.2027 on 1 procs for 1000 steps with 4000 atoms Performance: 2.683 ns/day, 8.945 hours/ns, 31.053 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.655 | 31.655 | 31.655 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18354 | 0.18354 | 0.18354 | 0.0 | 0.57 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32315 | 0.32315 | 0.32315 | 0.0 | 1.00 Other | | 0.04133 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699200 ave 699200 max 699200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699200 Ave neighs/atom = 174.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.001640078732, Press = -3.59977775601774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17845.08 -17845.08 -17975.898 -17975.898 253.07576 253.07576 44164.723 44164.723 164.1445 164.1445 19000 -17849.534 -17849.534 -17977.641 -17977.641 247.83023 247.83023 44157.843 44157.843 226.71339 226.71339 Loop time of 30.0332 on 1 procs for 1000 steps with 4000 atoms Performance: 2.877 ns/day, 8.343 hours/ns, 33.296 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.483 | 29.483 | 29.483 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084086 | 0.084086 | 0.084086 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42451 | 0.42451 | 0.42451 | 0.0 | 1.41 Other | | 0.04161 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698764 ave 698764 max 698764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698764 Ave neighs/atom = 174.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.943823629773, Press = -1.32048112591523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17849.534 -17849.534 -17977.641 -17977.641 247.83023 247.83023 44157.843 44157.843 226.71339 226.71339 20000 -17844.591 -17844.591 -17974.74 -17974.74 251.78148 251.78148 44173.811 44173.811 -95.977497 -95.977497 Loop time of 28.0669 on 1 procs for 1000 steps with 4000 atoms Performance: 3.078 ns/day, 7.796 hours/ns, 35.629 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.616 | 27.616 | 27.616 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053737 | 0.053737 | 0.053737 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37619 | 0.37619 | 0.37619 | 0.0 | 1.34 Other | | 0.02142 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699064 ave 699064 max 699064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699064 Ave neighs/atom = 174.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.847237151137, Press = -2.33648785569279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17844.591 -17844.591 -17974.74 -17974.74 251.78148 251.78148 44173.811 44173.811 -95.977497 -95.977497 21000 -17847.663 -17847.663 -17979.239 -17979.239 254.54199 254.54199 44150.047 44150.047 461.14099 461.14099 Loop time of 30.8263 on 1 procs for 1000 steps with 4000 atoms Performance: 2.803 ns/day, 8.563 hours/ns, 32.440 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.204 | 30.204 | 30.204 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11325 | 0.11325 | 0.11325 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42772 | 0.42772 | 0.42772 | 0.0 | 1.39 Other | | 0.08159 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698866 ave 698866 max 698866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698866 Ave neighs/atom = 174.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.872937998578, Press = -1.89363773413374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17847.663 -17847.663 -17979.239 -17979.239 254.54199 254.54199 44150.047 44150.047 461.14099 461.14099 22000 -17845.721 -17845.721 -17974.94 -17974.94 249.98355 249.98355 44223.539 44223.539 -2072.76 -2072.76 Loop time of 28.1456 on 1 procs for 1000 steps with 4000 atoms Performance: 3.070 ns/day, 7.818 hours/ns, 35.530 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.707 | 27.707 | 27.707 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093258 | 0.093258 | 0.093258 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30339 | 0.30339 | 0.30339 | 0.0 | 1.08 Other | | 0.04163 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699262 ave 699262 max 699262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699262 Ave neighs/atom = 174.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.888408565421, Press = -0.904223697708661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17845.721 -17845.721 -17974.94 -17974.94 249.98355 249.98355 44223.539 44223.539 -2072.76 -2072.76 23000 -17847.133 -17847.133 -17977.067 -17977.067 251.3673 251.3673 44110.358 44110.358 2211.7628 2211.7628 Loop time of 26.7684 on 1 procs for 1000 steps with 4000 atoms Performance: 3.228 ns/day, 7.436 hours/ns, 37.358 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.238 | 26.238 | 26.238 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11337 | 0.11337 | 0.11337 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32497 | 0.32497 | 0.32497 | 0.0 | 1.21 Other | | 0.09182 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698488 ave 698488 max 698488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698488 Ave neighs/atom = 174.622 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.906824818878, Press = -3.28243048271333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17847.133 -17847.133 -17977.067 -17977.067 251.3673 251.3673 44110.358 44110.358 2211.7628 2211.7628 24000 -17844.86 -17844.86 -17977.855 -17977.855 257.28894 257.28894 44194.547 44194.547 -1138.7109 -1138.7109 Loop time of 27.0347 on 1 procs for 1000 steps with 4000 atoms Performance: 3.196 ns/day, 7.510 hours/ns, 36.990 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.523 | 26.523 | 26.523 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079729 | 0.079729 | 0.079729 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41016 | 0.41016 | 0.41016 | 0.0 | 1.52 Other | | 0.02159 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699562 ave 699562 max 699562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699562 Ave neighs/atom = 174.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.02439631231, Press = -0.418077837145435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17844.86 -17844.86 -17977.855 -17977.855 257.28894 257.28894 44194.547 44194.547 -1138.7109 -1138.7109 25000 -17848.296 -17848.296 -17977.065 -17977.065 249.11336 249.11336 44149.97 44149.97 590.78684 590.78684 Loop time of 28.6567 on 1 procs for 1000 steps with 4000 atoms Performance: 3.015 ns/day, 7.960 hours/ns, 34.896 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.148 | 28.148 | 28.148 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14302 | 0.14302 | 0.14302 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34373 | 0.34373 | 0.34373 | 0.0 | 1.20 Other | | 0.02145 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698824 ave 698824 max 698824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698824 Ave neighs/atom = 174.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.05950341763, Press = -2.12645954866412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17848.296 -17848.296 -17977.065 -17977.065 249.11336 249.11336 44149.97 44149.97 590.78684 590.78684 26000 -17850.407 -17850.407 -17979.336 -17979.336 249.42174 249.42174 44191.515 44191.515 -1272.5089 -1272.5089 Loop time of 27.525 on 1 procs for 1000 steps with 4000 atoms Performance: 3.139 ns/day, 7.646 hours/ns, 36.331 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.013 | 27.013 | 27.013 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13358 | 0.13358 | 0.13358 | 0.0 | 0.49 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.317 | 0.317 | 0.317 | 0.0 | 1.15 Other | | 0.0615 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698948 ave 698948 max 698948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698948 Ave neighs/atom = 174.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.078457791194, Press = -0.921207098738588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17850.407 -17850.407 -17979.336 -17979.336 249.42174 249.42174 44191.515 44191.515 -1272.5089 -1272.5089 27000 -17845.666 -17845.666 -17976.161 -17976.161 252.45098 252.45098 44086.725 44086.725 3277.0557 3277.0557 Loop time of 26.6778 on 1 procs for 1000 steps with 4000 atoms Performance: 3.239 ns/day, 7.410 hours/ns, 37.484 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.158 | 26.158 | 26.158 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093221 | 0.093221 | 0.093221 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34481 | 0.34481 | 0.34481 | 0.0 | 1.29 Other | | 0.08156 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699156 ave 699156 max 699156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699156 Ave neighs/atom = 174.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.01862530915, Press = -2.41121557970968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17845.666 -17845.666 -17976.161 -17976.161 252.45098 252.45098 44086.725 44086.725 3277.0557 3277.0557 28000 -17847.882 -17847.882 -17977.991 -17977.991 251.70626 251.70626 44229.1 44229.1 -2643.1894 -2643.1894 Loop time of 26.9921 on 1 procs for 1000 steps with 4000 atoms Performance: 3.201 ns/day, 7.498 hours/ns, 37.048 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.501 | 26.501 | 26.501 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053452 | 0.053452 | 0.053452 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3758 | 0.3758 | 0.3758 | 0.0 | 1.39 Other | | 0.06181 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699536 ave 699536 max 699536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699536 Ave neighs/atom = 174.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.03072456167, Press = 0.354455608690226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17847.882 -17847.882 -17977.991 -17977.991 251.70626 251.70626 44229.1 44229.1 -2643.1894 -2643.1894 29000 -17842.902 -17842.902 -17974.77 -17974.77 255.10847 255.10847 44132.628 44132.628 1595.4664 1595.4664 Loop time of 26.5583 on 1 procs for 1000 steps with 4000 atoms Performance: 3.253 ns/day, 7.377 hours/ns, 37.653 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.14 | 26.14 | 26.14 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07311 | 0.07311 | 0.07311 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30311 | 0.30311 | 0.30311 | 0.0 | 1.14 Other | | 0.04154 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698832 ave 698832 max 698832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698832 Ave neighs/atom = 174.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.042267009333, Press = -1.63269843913418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17842.902 -17842.902 -17974.77 -17974.77 255.10847 255.10847 44132.628 44132.628 1595.4664 1595.4664 30000 -17842.881 -17842.881 -17976.23 -17976.23 257.97274 257.97274 44203.802 44203.802 -1385.3413 -1385.3413 Loop time of 26.8825 on 1 procs for 1000 steps with 4000 atoms Performance: 3.214 ns/day, 7.467 hours/ns, 37.199 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.293 | 26.293 | 26.293 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15355 | 0.15355 | 0.15355 | 0.0 | 0.57 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.41489 | 0.41489 | 0.41489 | 0.0 | 1.54 Other | | 0.02144 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699422 ave 699422 max 699422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699422 Ave neighs/atom = 174.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.067822790802, Press = -0.750627767538771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17842.881 -17842.881 -17976.23 -17976.23 257.97274 257.97274 44203.802 44203.802 -1385.3413 -1385.3413 31000 -17844.175 -17844.175 -17977.514 -17977.514 257.95396 257.95396 44144.094 44144.094 883.92886 883.92886 Loop time of 23.4702 on 1 procs for 1000 steps with 4000 atoms Performance: 3.681 ns/day, 6.519 hours/ns, 42.607 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.071 | 23.071 | 23.071 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073373 | 0.073373 | 0.073373 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30428 | 0.30428 | 0.30428 | 0.0 | 1.30 Other | | 0.02162 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698800 ave 698800 max 698800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698800 Ave neighs/atom = 174.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.056463123693, Press = -1.24117691958756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17844.175 -17844.175 -17977.514 -17977.514 257.95396 257.95396 44144.094 44144.094 883.92886 883.92886 32000 -17850.04 -17850.04 -17978.603 -17978.603 248.71403 248.71403 44187.083 44187.083 -1073.4612 -1073.4612 Loop time of 24.4705 on 1 procs for 1000 steps with 4000 atoms Performance: 3.531 ns/day, 6.797 hours/ns, 40.866 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.989 | 23.989 | 23.989 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13313 | 0.13313 | 0.13313 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32645 | 0.32645 | 0.32645 | 0.0 | 1.33 Other | | 0.02156 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699466 ave 699466 max 699466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699466 Ave neighs/atom = 174.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.033585562843, Press = 0.284167025768787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17850.04 -17850.04 -17978.603 -17978.603 248.71403 248.71403 44187.083 44187.083 -1073.4612 -1073.4612 33000 -17845.526 -17845.526 -17976.595 -17976.595 253.56068 253.56068 44104.159 44104.159 2516.4419 2516.4419 Loop time of 26.6366 on 1 procs for 1000 steps with 4000 atoms Performance: 3.244 ns/day, 7.399 hours/ns, 37.542 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.037 | 26.037 | 26.037 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13329 | 0.13329 | 0.13329 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40493 | 0.40493 | 0.40493 | 0.0 | 1.52 Other | | 0.06175 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698986 ave 698986 max 698986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698986 Ave neighs/atom = 174.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.996093254434, Press = -2.43746379878318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17845.526 -17845.526 -17976.595 -17976.595 253.56068 253.56068 44104.159 44104.159 2516.4419 2516.4419 34000 -17847.137 -17847.137 -17978.878 -17978.878 254.86241 254.86241 44200.057 44200.057 -1544.2214 -1544.2214 Loop time of 23.7984 on 1 procs for 1000 steps with 4000 atoms Performance: 3.631 ns/day, 6.611 hours/ns, 42.020 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.196 | 23.196 | 23.196 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1712 | 0.1712 | 0.1712 | 0.0 | 0.72 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3287 | 0.3287 | 0.3287 | 0.0 | 1.38 Other | | 0.1021 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699654 ave 699654 max 699654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699654 Ave neighs/atom = 174.913 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.990504371774, Press = 0.507086373435287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17847.137 -17847.137 -17978.878 -17978.878 254.86241 254.86241 44200.057 44200.057 -1544.2214 -1544.2214 35000 -17845.513 -17845.513 -17975.932 -17975.932 252.30567 252.30567 44157.5 44157.5 409.55328 409.55328 Loop time of 25.9437 on 1 procs for 1000 steps with 4000 atoms Performance: 3.330 ns/day, 7.207 hours/ns, 38.545 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.362 | 25.362 | 25.362 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17242 | 0.17242 | 0.17242 | 0.0 | 0.66 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36661 | 0.36661 | 0.36661 | 0.0 | 1.41 Other | | 0.04247 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699224 ave 699224 max 699224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699224 Ave neighs/atom = 174.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.999141757341, Press = -1.40308060954724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17845.513 -17845.513 -17975.932 -17975.932 252.30567 252.30567 44157.5 44157.5 409.55328 409.55328 36000 -17848.605 -17848.605 -17979.699 -17979.699 253.60898 253.60898 44176.85 44176.85 -708.76092 -708.76092 Loop time of 25.0909 on 1 procs for 1000 steps with 4000 atoms Performance: 3.443 ns/day, 6.970 hours/ns, 39.855 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.614 | 24.614 | 24.614 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12835 | 0.12835 | 0.12835 | 0.0 | 0.51 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.28676 | 0.28676 | 0.28676 | 0.0 | 1.14 Other | | 0.06159 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698936 ave 698936 max 698936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698936 Ave neighs/atom = 174.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.987307217286, Press = -0.235530366960783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17848.605 -17848.605 -17979.699 -17979.699 253.60898 253.60898 44176.85 44176.85 -708.76092 -708.76092 37000 -17846.664 -17846.664 -17978.15 -17978.15 254.36881 254.36881 44157.886 44157.886 210.88923 210.88923 Loop time of 25.8504 on 1 procs for 1000 steps with 4000 atoms Performance: 3.342 ns/day, 7.181 hours/ns, 38.684 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.273 | 25.273 | 25.273 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093069 | 0.093069 | 0.093069 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46209 | 0.46209 | 0.46209 | 0.0 | 1.79 Other | | 0.02217 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699298 ave 699298 max 699298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699298 Ave neighs/atom = 174.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.040767156892, Press = -1.6170611308628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17846.664 -17846.664 -17978.15 -17978.15 254.36881 254.36881 44157.886 44157.886 210.88923 210.88923 38000 -17844.923 -17844.923 -17976.543 -17976.543 254.62712 254.62712 44176.309 44176.309 -349.68831 -349.68831 Loop time of 21.8179 on 1 procs for 1000 steps with 4000 atoms Performance: 3.960 ns/day, 6.061 hours/ns, 45.834 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.48 | 21.48 | 21.48 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072937 | 0.072937 | 0.072937 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22329 | 0.22329 | 0.22329 | 0.0 | 1.02 Other | | 0.0415 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699064 ave 699064 max 699064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699064 Ave neighs/atom = 174.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.030520355071, Press = 0.804013152968998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17844.923 -17844.923 -17976.543 -17976.543 254.62712 254.62712 44176.309 44176.309 -349.68831 -349.68831 39000 -17849.909 -17849.909 -17978.704 -17978.704 249.16273 249.16273 44174.517 44174.517 -577.83688 -577.83688 Loop time of 26.4507 on 1 procs for 1000 steps with 4000 atoms Performance: 3.266 ns/day, 7.347 hours/ns, 37.806 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.973 | 25.973 | 25.973 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093191 | 0.093191 | 0.093191 | 0.0 | 0.35 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.34339 | 0.34339 | 0.34339 | 0.0 | 1.30 Other | | 0.04132 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698692 ave 698692 max 698692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698692 Ave neighs/atom = 174.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.991907834215, Press = -2.66620048532568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17849.909 -17849.909 -17978.704 -17978.704 249.16273 249.16273 44174.517 44174.517 -577.83688 -577.83688 40000 -17845.676 -17845.676 -17976.19 -17976.19 252.48874 252.48874 44150.237 44150.237 668.90099 668.90099 Loop time of 23.2445 on 1 procs for 1000 steps with 4000 atoms Performance: 3.717 ns/day, 6.457 hours/ns, 43.021 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.805 | 22.805 | 22.805 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053814 | 0.053814 | 0.053814 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32459 | 0.32459 | 0.32459 | 0.0 | 1.40 Other | | 0.06147 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699216 ave 699216 max 699216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699216 Ave neighs/atom = 174.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.965854064852, Press = 0.579078208535247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17845.676 -17845.676 -17976.19 -17976.19 252.48874 252.48874 44150.237 44150.237 668.90099 668.90099 41000 -17849.907 -17849.907 -17978.951 -17978.951 249.64406 249.64406 44191.181 44191.181 -1221.2162 -1221.2162 Loop time of 21.6946 on 1 procs for 1000 steps with 4000 atoms Performance: 3.983 ns/day, 6.026 hours/ns, 46.094 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.315 | 21.315 | 21.315 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072762 | 0.072762 | 0.072762 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28537 | 0.28537 | 0.28537 | 0.0 | 1.32 Other | | 0.02168 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698898 ave 698898 max 698898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698898 Ave neighs/atom = 174.725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.956290061914, Press = -1.76873853826753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17849.907 -17849.907 -17978.951 -17978.951 249.64406 249.64406 44191.181 44191.181 -1221.2162 -1221.2162 42000 -17845.815 -17845.815 -17975.559 -17975.559 250.99793 250.99793 44152.181 44152.181 702.08625 702.08625 Loop time of 22.5768 on 1 procs for 1000 steps with 4000 atoms Performance: 3.827 ns/day, 6.271 hours/ns, 44.293 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.236 | 22.236 | 22.236 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055391 | 0.055391 | 0.055391 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26392 | 0.26392 | 0.26392 | 0.0 | 1.17 Other | | 0.02168 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699148 ave 699148 max 699148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699148 Ave neighs/atom = 174.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.953775096767, Press = 0.281244448934775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17845.815 -17845.815 -17975.559 -17975.559 250.99793 250.99793 44152.181 44152.181 702.08625 702.08625 43000 -17846.484 -17846.484 -17978.844 -17978.844 256.05828 256.05828 44184.34 44184.34 -834.38523 -834.38523 Loop time of 24.434 on 1 procs for 1000 steps with 4000 atoms Performance: 3.536 ns/day, 6.787 hours/ns, 40.927 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.095 | 24.095 | 24.095 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093185 | 0.093185 | 0.093185 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22376 | 0.22376 | 0.22376 | 0.0 | 0.92 Other | | 0.02175 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699326 ave 699326 max 699326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699326 Ave neighs/atom = 174.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.945799110275, Press = -0.795090167661767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17846.484 -17846.484 -17978.844 -17978.844 256.05828 256.05828 44184.34 44184.34 -834.38523 -834.38523 44000 -17846.351 -17846.351 -17978.413 -17978.413 255.48152 255.48152 44160.681 44160.681 101.78103 101.78103 Loop time of 23.5067 on 1 procs for 1000 steps with 4000 atoms Performance: 3.676 ns/day, 6.530 hours/ns, 42.541 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.965 | 22.965 | 22.965 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11346 | 0.11346 | 0.11346 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36687 | 0.36687 | 0.36687 | 0.0 | 1.56 Other | | 0.06175 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698860 ave 698860 max 698860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698860 Ave neighs/atom = 174.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.962418366011, Press = -0.242396037628331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17846.351 -17846.351 -17978.413 -17978.413 255.48152 255.48152 44160.681 44160.681 101.78103 101.78103 45000 -17846.838 -17846.838 -17977.262 -17977.262 252.31279 252.31279 44168.159 44168.159 -115.1354 -115.1354 Loop time of 24.2811 on 1 procs for 1000 steps with 4000 atoms Performance: 3.558 ns/day, 6.745 hours/ns, 41.184 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.782 | 23.782 | 23.782 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17333 | 0.17333 | 0.17333 | 0.0 | 0.71 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28363 | 0.28363 | 0.28363 | 0.0 | 1.17 Other | | 0.04175 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699296 ave 699296 max 699296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699296 Ave neighs/atom = 174.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.967283857326, Press = -0.577488844684548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17846.838 -17846.838 -17977.262 -17977.262 252.31279 252.31279 44168.159 44168.159 -115.1354 -115.1354 46000 -17842.375 -17842.375 -17972.709 -17972.709 252.14016 252.14016 44176.007 44176.007 63.264425 63.264425 Loop time of 23.4403 on 1 procs for 1000 steps with 4000 atoms Performance: 3.686 ns/day, 6.511 hours/ns, 42.662 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.079 | 23.079 | 23.079 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074989 | 0.074989 | 0.074989 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26444 | 0.26444 | 0.26444 | 0.0 | 1.13 Other | | 0.02173 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698940 ave 698940 max 698940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698940 Ave neighs/atom = 174.735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.98638460912, Press = -0.94517784244614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17842.375 -17842.375 -17972.709 -17972.709 252.14016 252.14016 44176.007 44176.007 63.264425 63.264425 47000 -17847.018 -17847.018 -17976.227 -17976.227 249.9637 249.9637 44147.245 44147.245 827.99067 827.99067 Loop time of 24.1006 on 1 procs for 1000 steps with 4000 atoms Performance: 3.585 ns/day, 6.695 hours/ns, 41.493 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.682 | 23.682 | 23.682 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093444 | 0.093444 | 0.093444 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26412 | 0.26412 | 0.26412 | 0.0 | 1.10 Other | | 0.06149 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698452 ave 698452 max 698452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698452 Ave neighs/atom = 174.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 44165.3485042161 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0