# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.029869452118874*${_u_distance} variable latticeconst_converted equal 3.029869452118874*1 lattice bcc ${latticeconst_converted} lattice bcc 3.02986945211887 Lattice spacing in x,y,z = 3.02987 3.02987 3.02987 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (30.2987 30.2987 30.2987) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0203431 secs variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 pair_coeff * * V mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27814.5315137908 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27814.5315137908/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27814.5315137908/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27814.5315137908/(1*1*${_u_distance}) variable V0_metal equal 27814.5315137908/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27814.5315137908*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27814.5315137908 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -9946.2229 -9946.2229 -10032.306 -10032.306 333.15 333.15 27814.532 27814.532 3305.7063 3305.7063 1000 -9874.4066 -9874.4066 -9957.6884 -9957.6884 322.30904 322.30904 27867.701 27867.701 -1023.6279 -1023.6279 Loop time of 14.629 on 1 procs for 1000 steps with 2000 atoms Performance: 5.906 ns/day, 4.064 hours/ns, 68.357 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 | 14.213 | 14.213 | 14.213 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11549 | 0.11549 | 0.11549 | 0.0 | 0.79 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26827 | 0.26827 | 0.26827 | 0.0 | 1.83 Other | | 0.03174 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -9874.4066 -9874.4066 -9957.6884 -9957.6884 322.30904 322.30904 27867.701 27867.701 -1023.6279 -1023.6279 2000 -9866.5487 -9866.5487 -9953.098 -9953.098 334.95468 334.95468 27807.359 27807.359 2169.9889 2169.9889 Loop time of 14.7003 on 1 procs for 1000 steps with 2000 atoms Performance: 5.877 ns/day, 4.083 hours/ns, 68.026 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.295 | 14.295 | 14.295 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085484 | 0.085484 | 0.085484 | 0.0 | 0.58 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.2481 | 0.2481 | 0.2481 | 0.0 | 1.69 Other | | 0.07156 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230100 ave 230100 max 230100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230100 Ave neighs/atom = 115.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -9866.5487 -9866.5487 -9953.098 -9953.098 334.95468 334.95468 27807.359 27807.359 2169.9889 2169.9889 3000 -9872.6987 -9872.6987 -9956.2301 -9956.2301 323.27522 323.27522 27829.981 27829.981 -50.947272 -50.947272 Loop time of 14.7196 on 1 procs for 1000 steps with 2000 atoms Performance: 5.870 ns/day, 4.089 hours/ns, 67.937 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.38 | 14.38 | 14.38 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065588 | 0.065588 | 0.065588 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26169 | 0.26169 | 0.26169 | 0.0 | 1.78 Other | | 0.01177 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231072 ave 231072 max 231072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231072 Ave neighs/atom = 115.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -9872.6987 -9872.6987 -9956.2301 -9956.2301 323.27522 323.27522 27829.981 27829.981 -50.947272 -50.947272 4000 -9870.2487 -9870.2487 -9955.251 -9955.251 328.96777 328.96777 27848.698 27848.698 -751.84179 -751.84179 Loop time of 14.7533 on 1 procs for 1000 steps with 2000 atoms Performance: 5.856 ns/day, 4.098 hours/ns, 67.781 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.469 | 14.469 | 14.469 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10554 | 0.10554 | 0.10554 | 0.0 | 0.72 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14735 | 0.14735 | 0.14735 | 0.0 | 1.00 Other | | 0.03175 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230654 ave 230654 max 230654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230654 Ave neighs/atom = 115.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -9870.2487 -9870.2487 -9955.251 -9955.251 328.96777 328.96777 27848.698 27848.698 -751.84179 -751.84179 5000 -9867.5259 -9867.5259 -9952.3218 -9952.3218 328.16885 328.16885 27797.278 27797.278 2287.7462 2287.7462 Loop time of 14.7807 on 1 procs for 1000 steps with 2000 atoms Performance: 5.845 ns/day, 4.106 hours/ns, 67.656 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.384 | 14.384 | 14.384 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075663 | 0.075663 | 0.075663 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30916 | 0.30916 | 0.30916 | 0.0 | 2.09 Other | | 0.01151 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230526 ave 230526 max 230526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230526 Ave neighs/atom = 115.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.834272272431, Press = -970.749550491926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -9867.5259 -9867.5259 -9952.3218 -9952.3218 328.16885 328.16885 27797.278 27797.278 2287.7462 2287.7462 6000 -9869.1096 -9869.1096 -9958.3956 -9958.3956 345.54617 345.54617 27817.469 27817.469 1617.493 1617.493 Loop time of 15.3529 on 1 procs for 1000 steps with 2000 atoms Performance: 5.628 ns/day, 4.265 hours/ns, 65.134 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.843 | 14.843 | 14.843 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18569 | 0.18569 | 0.18569 | 0.0 | 1.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31259 | 0.31259 | 0.31259 | 0.0 | 2.04 Other | | 0.01171 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230988 ave 230988 max 230988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230988 Ave neighs/atom = 115.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.199122151394, Press = 29.0378143776913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -9869.1096 -9869.1096 -9958.3956 -9958.3956 345.54617 345.54617 27817.469 27817.469 1617.493 1617.493 7000 -9869.6295 -9869.6295 -9955.4301 -9955.4301 332.05742 332.05742 27869.343 27869.343 -2253.4207 -2253.4207 Loop time of 14.7974 on 1 procs for 1000 steps with 2000 atoms Performance: 5.839 ns/day, 4.110 hours/ns, 67.579 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.489 | 14.489 | 14.489 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025265 | 0.025265 | 0.025265 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2516 | 0.2516 | 0.2516 | 0.0 | 1.70 Other | | 0.03151 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230556 ave 230556 max 230556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230556 Ave neighs/atom = 115.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.193357636401, Press = -6.34273652212381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -9869.6295 -9869.6295 -9955.4301 -9955.4301 332.05742 332.05742 27869.343 27869.343 -2253.4207 -2253.4207 8000 -9871.1228 -9871.1228 -9956.4576 -9956.4576 330.25424 330.25424 27851.003 27851.003 -660.18022 -660.18022 Loop time of 13.7546 on 1 procs for 1000 steps with 2000 atoms Performance: 6.282 ns/day, 3.821 hours/ns, 72.703 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.357 | 13.357 | 13.357 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10528 | 0.10528 | 0.10528 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23116 | 0.23116 | 0.23116 | 0.0 | 1.68 Other | | 0.06155 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230386 ave 230386 max 230386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230386 Ave neighs/atom = 115.193 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.331457816534, Press = -20.1097394914676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -9871.1228 -9871.1228 -9956.4576 -9956.4576 330.25424 330.25424 27851.003 27851.003 -660.18022 -660.18022 9000 -9868.6421 -9868.6421 -9954.7668 -9954.7668 333.31166 333.31166 27851.31 27851.31 -713.06994 -713.06994 Loop time of 14.4925 on 1 procs for 1000 steps with 2000 atoms Performance: 5.962 ns/day, 4.026 hours/ns, 69.001 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.115 | 14.115 | 14.115 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095195 | 0.095195 | 0.095195 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25145 | 0.25145 | 0.25145 | 0.0 | 1.74 Other | | 0.03125 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230134 ave 230134 max 230134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230134 Ave neighs/atom = 115.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.975219251335, Press = -11.308308699029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -9868.6421 -9868.6421 -9954.7668 -9954.7668 333.31166 333.31166 27851.31 27851.31 -713.06994 -713.06994 10000 -9875.1026 -9875.1026 -9958.9763 -9958.9763 324.60007 324.60007 27877.587 27877.587 -1859.9956 -1859.9956 Loop time of 14.5411 on 1 procs for 1000 steps with 2000 atoms Performance: 5.942 ns/day, 4.039 hours/ns, 68.770 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.071 | 14.071 | 14.071 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095714 | 0.095714 | 0.095714 | 0.0 | 0.66 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.34252 | 0.34252 | 0.34252 | 0.0 | 2.36 Other | | 0.03164 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230416 ave 230416 max 230416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230416 Ave neighs/atom = 115.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.745302697768, Press = -11.7937977390877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -9875.1026 -9875.1026 -9958.9763 -9958.9763 324.60007 324.60007 27877.587 27877.587 -1859.9956 -1859.9956 11000 -9869.804 -9869.804 -9956.2968 -9956.2968 334.736 334.736 27790.304 27790.304 2838.1805 2838.1805 Loop time of 15.1172 on 1 procs for 1000 steps with 2000 atoms Performance: 5.715 ns/day, 4.199 hours/ns, 66.150 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.771 | 14.771 | 14.771 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062745 | 0.062745 | 0.062745 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23197 | 0.23197 | 0.23197 | 0.0 | 1.53 Other | | 0.05157 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230132 ave 230132 max 230132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230132 Ave neighs/atom = 115.066 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.511392705121, Press = -9.86173809983384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -9869.804 -9869.804 -9956.2968 -9956.2968 334.736 334.736 27790.304 27790.304 2838.1805 2838.1805 12000 -9868.1722 -9868.1722 -9953.0695 -9953.0695 328.56145 328.56145 27836.283 27836.283 191.14562 191.14562 Loop time of 14.0789 on 1 procs for 1000 steps with 2000 atoms Performance: 6.137 ns/day, 3.911 hours/ns, 71.028 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.809 | 13.809 | 13.809 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085079 | 0.085079 | 0.085079 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15295 | 0.15295 | 0.15295 | 0.0 | 1.09 Other | | 0.03143 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231044 ave 231044 max 231044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231044 Ave neighs/atom = 115.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.560024253785, Press = -0.637603561213356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -9868.1722 -9868.1722 -9953.0695 -9953.0695 328.56145 328.56145 27836.283 27836.283 191.14562 191.14562 13000 -9866.2764 -9866.2764 -9955.5384 -9955.5384 345.4531 345.4531 27846.532 27846.532 -173.56652 -173.56652 Loop time of 13.6009 on 1 procs for 1000 steps with 2000 atoms Performance: 6.353 ns/day, 3.778 hours/ns, 73.525 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.283 | 13.283 | 13.283 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044877 | 0.044877 | 0.044877 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26139 | 0.26139 | 0.26139 | 0.0 | 1.92 Other | | 0.01169 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230830 ave 230830 max 230830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230830 Ave neighs/atom = 115.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840137259901, Press = -4.80605010870525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -9866.2764 -9866.2764 -9955.5384 -9955.5384 345.4531 345.4531 27846.532 27846.532 -173.56652 -173.56652 14000 -9869.4838 -9869.4838 -9956.0061 -9956.0061 334.85052 334.85052 27842.895 27842.895 296.8894 296.8894 Loop time of 14.1406 on 1 procs for 1000 steps with 2000 atoms Performance: 6.110 ns/day, 3.928 hours/ns, 70.719 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.782 | 13.782 | 13.782 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11546 | 0.11546 | 0.11546 | 0.0 | 0.82 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21207 | 0.21207 | 0.21207 | 0.0 | 1.50 Other | | 0.03144 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230546 ave 230546 max 230546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230546 Ave neighs/atom = 115.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.884458046993, Press = -1.37886872226781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -9869.4838 -9869.4838 -9956.0061 -9956.0061 334.85052 334.85052 27842.895 27842.895 296.8894 296.8894 15000 -9873.1413 -9873.1413 -9956.9015 -9956.9015 324.16064 324.16064 27848.442 27848.442 -779.17751 -779.17751 Loop time of 14.3418 on 1 procs for 1000 steps with 2000 atoms Performance: 6.024 ns/day, 3.984 hours/ns, 69.726 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.991 | 13.991 | 13.991 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085779 | 0.085779 | 0.085779 | 0.0 | 0.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23321 | 0.23321 | 0.23321 | 0.0 | 1.63 Other | | 0.03154 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230520 ave 230520 max 230520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230520 Ave neighs/atom = 115.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.729122927932, Press = -13.3550439805671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -9873.1413 -9873.1413 -9956.9015 -9956.9015 324.16064 324.16064 27848.442 27848.442 -779.17751 -779.17751 16000 -9870.5146 -9870.5146 -9957.3403 -9957.3403 336.02442 336.02442 27819.173 27819.173 1415.9159 1415.9159 Loop time of 13.6824 on 1 procs for 1000 steps with 2000 atoms Performance: 6.315 ns/day, 3.801 hours/ns, 73.087 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.394 | 13.394 | 13.394 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025505 | 0.025505 | 0.025505 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21141 | 0.21141 | 0.21141 | 0.0 | 1.55 Other | | 0.05156 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230516 ave 230516 max 230516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230516 Ave neighs/atom = 115.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.761760080149, Press = -2.13285708782635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -9870.5146 -9870.5146 -9957.3403 -9957.3403 336.02442 336.02442 27819.173 27819.173 1415.9159 1415.9159 17000 -9870.12 -9870.12 -9958.4702 -9958.4702 341.92448 341.92448 27829.778 27829.778 792.61087 792.61087 Loop time of 13.7769 on 1 procs for 1000 steps with 2000 atoms Performance: 6.271 ns/day, 3.827 hours/ns, 72.585 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.409 | 13.409 | 13.409 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08515 | 0.08515 | 0.08515 | 0.0 | 0.62 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.1912 | 0.1912 | 0.1912 | 0.0 | 1.39 Other | | 0.09162 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230526 ave 230526 max 230526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230526 Ave neighs/atom = 115.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.711222745254, Press = -3.06479367007103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -9870.12 -9870.12 -9958.4702 -9958.4702 341.92448 341.92448 27829.778 27829.778 792.61087 792.61087 18000 -9870.1068 -9870.1068 -9956.2789 -9956.2789 333.49505 333.49505 27870.269 27870.269 -1601.1885 -1601.1885 Loop time of 13.441 on 1 procs for 1000 steps with 2000 atoms Performance: 6.428 ns/day, 3.734 hours/ns, 74.399 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.06 | 13.06 | 13.06 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087556 | 0.087556 | 0.087556 | 0.0 | 0.65 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.28184 | 0.28184 | 0.28184 | 0.0 | 2.10 Other | | 0.01151 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230330 ave 230330 max 230330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230330 Ave neighs/atom = 115.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.766304632389, Press = -4.06511298588767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -9870.1068 -9870.1068 -9956.2789 -9956.2789 333.49505 333.49505 27870.269 27870.269 -1601.1885 -1601.1885 19000 -9871.5904 -9871.5904 -9959.3748 -9959.3748 339.73465 339.73465 27838.475 27838.475 462.57688 462.57688 Loop time of 13.3479 on 1 procs for 1000 steps with 2000 atoms Performance: 6.473 ns/day, 3.708 hours/ns, 74.918 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13 | 13 | 13 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044931 | 0.044931 | 0.044931 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29149 | 0.29149 | 0.29149 | 0.0 | 2.18 Other | | 0.01142 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230320 ave 230320 max 230320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230320 Ave neighs/atom = 115.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.797942121551, Press = -3.85548021437262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -9871.5904 -9871.5904 -9959.3748 -9959.3748 339.73465 339.73465 27838.475 27838.475 462.57688 462.57688 20000 -9871.6888 -9871.6888 -9957.3296 -9957.3296 331.43881 331.43881 27807.246 27807.246 2548.1567 2548.1567 Loop time of 13.385 on 1 procs for 1000 steps with 2000 atoms Performance: 6.455 ns/day, 3.718 hours/ns, 74.711 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.906 | 12.906 | 12.906 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085492 | 0.085492 | 0.085492 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33182 | 0.33182 | 0.33182 | 0.0 | 2.48 Other | | 0.06166 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230350 ave 230350 max 230350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230350 Ave neighs/atom = 115.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.909115862923, Press = -4.78724081774613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -9871.6888 -9871.6888 -9957.3296 -9957.3296 331.43881 331.43881 27807.246 27807.246 2548.1567 2548.1567 21000 -9869.9305 -9869.9305 -9957.1085 -9957.1085 337.38765 337.38765 27825.528 27825.528 1011.7478 1011.7478 Loop time of 13.4278 on 1 procs for 1000 steps with 2000 atoms Performance: 6.434 ns/day, 3.730 hours/ns, 74.472 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.129 | 13.129 | 13.129 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045252 | 0.045252 | 0.045252 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22225 | 0.22225 | 0.22225 | 0.0 | 1.66 Other | | 0.03171 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230678 ave 230678 max 230678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230678 Ave neighs/atom = 115.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.887243052629, Press = -0.366773594206828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -9869.9305 -9869.9305 -9957.1085 -9957.1085 337.38765 337.38765 27825.528 27825.528 1011.7478 1011.7478 22000 -9877.6444 -9877.6444 -9960.8922 -9960.8922 322.17758 322.17758 27892.013 27892.013 -3411.6423 -3411.6423 Loop time of 13.1622 on 1 procs for 1000 steps with 2000 atoms Performance: 6.564 ns/day, 3.656 hours/ns, 75.975 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.737 | 12.737 | 12.737 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085021 | 0.085021 | 0.085021 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32879 | 0.32879 | 0.32879 | 0.0 | 2.50 Other | | 0.01144 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230562 ave 230562 max 230562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230562 Ave neighs/atom = 115.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.725898724072, Press = 0.832566972329236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -9877.6444 -9877.6444 -9960.8922 -9960.8922 322.17758 322.17758 27892.013 27892.013 -3411.6423 -3411.6423 23000 -9869.7307 -9869.7307 -9955.1526 -9955.1526 330.59122 330.59122 27872.953 27872.953 -1961.7774 -1961.7774 Loop time of 13.4984 on 1 procs for 1000 steps with 2000 atoms Performance: 6.401 ns/day, 3.750 hours/ns, 74.083 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.131 | 13.131 | 13.131 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045189 | 0.045189 | 0.045189 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29101 | 0.29101 | 0.29101 | 0.0 | 2.16 Other | | 0.0316 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229782 ave 229782 max 229782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229782 Ave neighs/atom = 114.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.610760645898, Press = -5.17451897926784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -9869.7307 -9869.7307 -9955.1526 -9955.1526 330.59122 330.59122 27872.953 27872.953 -1961.7774 -1961.7774 24000 -9870.8858 -9870.8858 -9955.6175 -9955.6175 327.92019 327.92019 27835.221 27835.221 668.26279 668.26279 Loop time of 13.7181 on 1 procs for 1000 steps with 2000 atoms Performance: 6.298 ns/day, 3.811 hours/ns, 72.897 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.43 | 13.43 | 13.43 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065001 | 0.065001 | 0.065001 | 0.0 | 0.47 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19106 | 0.19106 | 0.19106 | 0.0 | 1.39 Other | | 0.03157 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230128 ave 230128 max 230128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230128 Ave neighs/atom = 115.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.660133299362, Press = -3.59360710634666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -9870.8858 -9870.8858 -9955.6175 -9955.6175 327.92019 327.92019 27835.221 27835.221 668.26279 668.26279 25000 -9865.7051 -9865.7051 -9955.239 -9955.239 346.5054 346.5054 27801.677 27801.677 2442.3583 2442.3583 Loop time of 14.1529 on 1 procs for 1000 steps with 2000 atoms Performance: 6.105 ns/day, 3.931 hours/ns, 70.657 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.852 | 13.852 | 13.852 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045092 | 0.045092 | 0.045092 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20466 | 0.20466 | 0.20466 | 0.0 | 1.45 Other | | 0.05136 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230534 ave 230534 max 230534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230534 Ave neighs/atom = 115.267 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.742121341777, Press = -4.2622125708988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -9865.7051 -9865.7051 -9955.239 -9955.239 346.5054 346.5054 27801.677 27801.677 2442.3583 2442.3583 26000 -9870.8539 -9870.8539 -9954.7961 -9954.7961 324.86481 324.86481 27818.402 27818.402 1506.51 1506.51 Loop time of 14.305 on 1 procs for 1000 steps with 2000 atoms Performance: 6.040 ns/day, 3.974 hours/ns, 69.906 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.006 | 14.006 | 14.006 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065274 | 0.065274 | 0.065274 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20192 | 0.20192 | 0.20192 | 0.0 | 1.41 Other | | 0.03147 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230868 ave 230868 max 230868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230868 Ave neighs/atom = 115.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.862004828849, Press = 0.19855837252757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -9870.8539 -9870.8539 -9954.7961 -9954.7961 324.86481 324.86481 27818.402 27818.402 1506.51 1506.51 27000 -9868.7326 -9868.7326 -9955.0234 -9955.0234 333.95431 333.95431 27841.652 27841.652 136.89622 136.89622 Loop time of 13.0795 on 1 procs for 1000 steps with 2000 atoms Performance: 6.606 ns/day, 3.633 hours/ns, 76.456 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.859 | 12.859 | 12.859 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025885 | 0.025885 | 0.025885 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18355 | 0.18355 | 0.18355 | 0.0 | 1.40 Other | | 0.01148 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230856 ave 230856 max 230856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230856 Ave neighs/atom = 115.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.03563055006, Press = -2.44142902423319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -9868.7326 -9868.7326 -9955.0234 -9955.0234 333.95431 333.95431 27841.652 27841.652 136.89622 136.89622 28000 -9867.9075 -9867.9075 -9953.4016 -9953.4016 330.87096 330.87096 27830.528 27830.528 980.76332 980.76332 Loop time of 14.2552 on 1 procs for 1000 steps with 2000 atoms Performance: 6.061 ns/day, 3.960 hours/ns, 70.150 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.794 | 13.794 | 13.794 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091428 | 0.091428 | 0.091428 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3016 | 0.3016 | 0.3016 | 0.0 | 2.12 Other | | 0.06828 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230564 ave 230564 max 230564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230564 Ave neighs/atom = 115.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.072844562807, Press = -3.19450229912122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -9867.9075 -9867.9075 -9953.4016 -9953.4016 330.87096 330.87096 27830.528 27830.528 980.76332 980.76332 29000 -9871.6468 -9871.6468 -9954.8776 -9954.8776 322.11179 322.11179 27833.643 27833.643 595.23782 595.23782 Loop time of 12.8496 on 1 procs for 1000 steps with 2000 atoms Performance: 6.724 ns/day, 3.569 hours/ns, 77.823 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.51 | 12.51 | 12.51 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025286 | 0.025286 | 0.025286 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30257 | 0.30257 | 0.30257 | 0.0 | 2.35 Other | | 0.01137 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230764 ave 230764 max 230764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230764 Ave neighs/atom = 115.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.948173049968, Press = 0.764431864552703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -9871.6468 -9871.6468 -9954.8776 -9954.8776 322.11179 322.11179 27833.643 27833.643 595.23782 595.23782 30000 -9869.1576 -9869.1576 -9957.2818 -9957.2818 341.04968 341.04968 27887.237 27887.237 -2057.6789 -2057.6789 Loop time of 13.8731 on 1 procs for 1000 steps with 2000 atoms Performance: 6.228 ns/day, 3.854 hours/ns, 72.082 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.514 | 13.514 | 13.514 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06557 | 0.06557 | 0.06557 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26202 | 0.26202 | 0.26202 | 0.0 | 1.89 Other | | 0.03152 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230550 ave 230550 max 230550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230550 Ave neighs/atom = 115.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.977764379162, Press = -2.41546298918504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -9869.1576 -9869.1576 -9957.2818 -9957.2818 341.04968 341.04968 27887.237 27887.237 -2057.6789 -2057.6789 31000 -9864.4397 -9864.4397 -9954.7039 -9954.7039 349.33148 349.33148 27804.648 27804.648 2215.1794 2215.1794 Loop time of 14.1371 on 1 procs for 1000 steps with 2000 atoms Performance: 6.112 ns/day, 3.927 hours/ns, 70.736 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.718 | 13.718 | 13.718 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065241 | 0.065241 | 0.065241 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32178 | 0.32178 | 0.32178 | 0.0 | 2.28 Other | | 0.0316 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229890 ave 229890 max 229890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229890 Ave neighs/atom = 114.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.037123156842, Press = -4.00417829377126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -9864.4397 -9864.4397 -9954.7039 -9954.7039 349.33148 349.33148 27804.648 27804.648 2215.1794 2215.1794 32000 -9870.71 -9870.71 -9957.603 -9957.603 336.28486 336.28486 27831.707 27831.707 535.83842 535.83842 Loop time of 13.8388 on 1 procs for 1000 steps with 2000 atoms Performance: 6.243 ns/day, 3.844 hours/ns, 72.261 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.423 | 13.423 | 13.423 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091606 | 0.091606 | 0.091606 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21205 | 0.21205 | 0.21205 | 0.0 | 1.53 Other | | 0.1118 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230964 ave 230964 max 230964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230964 Ave neighs/atom = 115.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139930929896, Press = -0.664553921557792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -9870.71 -9870.71 -9957.603 -9957.603 336.28486 336.28486 27831.707 27831.707 535.83842 535.83842 33000 -9869.0886 -9869.0886 -9954.6496 -9954.6496 331.12984 331.12984 27830.886 27830.886 1261.5333 1261.5333 Loop time of 13.4398 on 1 procs for 1000 steps with 2000 atoms Performance: 6.429 ns/day, 3.733 hours/ns, 74.406 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.072 | 13.072 | 13.072 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085131 | 0.085131 | 0.085131 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24135 | 0.24135 | 0.24135 | 0.0 | 1.80 Other | | 0.04169 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230666 ave 230666 max 230666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230666 Ave neighs/atom = 115.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.248789773449, Press = -2.48359652608994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -9869.0886 -9869.0886 -9954.6496 -9954.6496 331.12984 331.12984 27830.886 27830.886 1261.5333 1261.5333 34000 -9867.8374 -9867.8374 -9954.4209 -9954.4209 335.08682 335.08682 27818.381 27818.381 1828.4256 1828.4256 Loop time of 13.2168 on 1 procs for 1000 steps with 2000 atoms Performance: 6.537 ns/day, 3.671 hours/ns, 75.661 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.939 | 12.939 | 12.939 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14519 | 0.14519 | 0.14519 | 0.0 | 1.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.92 Other | | 0.01133 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230910 ave 230910 max 230910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230910 Ave neighs/atom = 115.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.209982046911, Press = -0.701123416914031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -9867.8374 -9867.8374 -9954.4209 -9954.4209 335.08682 335.08682 27818.381 27818.381 1828.4256 1828.4256 35000 -9870.5387 -9870.5387 -9956.1092 -9956.1092 331.16688 331.16688 27857.142 27857.142 -489.04955 -489.04955 Loop time of 16.1462 on 1 procs for 1000 steps with 2000 atoms Performance: 5.351 ns/day, 4.485 hours/ns, 61.934 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.78 | 15.78 | 15.78 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045485 | 0.045485 | 0.045485 | 0.0 | 0.28 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.28971 | 0.28971 | 0.28971 | 0.0 | 1.79 Other | | 0.03137 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230728 ave 230728 max 230728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230728 Ave neighs/atom = 115.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.184618066662, Press = -1.9008556400373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -9870.5387 -9870.5387 -9956.1092 -9956.1092 331.16688 331.16688 27857.142 27857.142 -489.04955 -489.04955 36000 -9869.2906 -9869.2906 -9956.7618 -9956.7618 338.52253 338.52253 27860.966 27860.966 -1590.3329 -1590.3329 Loop time of 16.0762 on 1 procs for 1000 steps with 2000 atoms Performance: 5.374 ns/day, 4.466 hours/ns, 62.204 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.551 | 15.551 | 15.551 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045319 | 0.045319 | 0.045319 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.40783 | 0.40783 | 0.40783 | 0.0 | 2.54 Other | | 0.07182 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230310 ave 230310 max 230310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230310 Ave neighs/atom = 115.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.184575043366, Press = -2.27892879902929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -9869.2906 -9869.2906 -9956.7618 -9956.7618 338.52253 338.52253 27860.966 27860.966 -1590.3329 -1590.3329 37000 -9875.1 -9875.1 -9959.2781 -9959.2781 325.77794 325.77794 27844.542 27844.542 -549.32484 -549.32484 Loop time of 16.6489 on 1 procs for 1000 steps with 2000 atoms Performance: 5.190 ns/day, 4.625 hours/ns, 60.064 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.348 | 16.348 | 16.348 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065593 | 0.065593 | 0.065593 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22385 | 0.22385 | 0.22385 | 0.0 | 1.34 Other | | 0.01149 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230378 ave 230378 max 230378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230378 Ave neighs/atom = 115.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.098275249727, Press = -2.34147587182024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -9875.1 -9875.1 -9959.2781 -9959.2781 325.77794 325.77794 27844.542 27844.542 -549.32484 -549.32484 38000 -9869.3667 -9869.3667 -9957.4271 -9957.4271 340.8029 340.8029 27802.79 27802.79 2034.4883 2034.4883 Loop time of 16.3687 on 1 procs for 1000 steps with 2000 atoms Performance: 5.278 ns/day, 4.547 hours/ns, 61.092 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.893 | 15.893 | 15.893 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12536 | 0.12536 | 0.12536 | 0.0 | 0.77 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29881 | 0.29881 | 0.29881 | 0.0 | 1.83 Other | | 0.05132 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230248 ave 230248 max 230248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230248 Ave neighs/atom = 115.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.052835328031, Press = -1.25447638741311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -9869.3667 -9869.3667 -9957.4271 -9957.4271 340.8029 340.8029 27802.79 27802.79 2034.4883 2034.4883 39000 -9866.6289 -9866.6289 -9953.618 -9953.618 336.65676 336.65676 27856.391 27856.391 -594.03391 -594.03391 Loop time of 15.5103 on 1 procs for 1000 steps with 2000 atoms Performance: 5.571 ns/day, 4.308 hours/ns, 64.473 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.14 | 15.14 | 15.14 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06547 | 0.06547 | 0.06547 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2533 | 0.2533 | 0.2533 | 0.0 | 1.63 Other | | 0.05165 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230834 ave 230834 max 230834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230834 Ave neighs/atom = 115.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.059877361737, Press = 0.437343553622917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -9866.6289 -9866.6289 -9953.618 -9953.618 336.65676 336.65676 27856.391 27856.391 -594.03391 -594.03391 40000 -9870.4537 -9870.4537 -9956.526 -9956.526 333.10887 333.10887 27835.214 27835.214 426.35993 426.35993 Loop time of 16.1723 on 1 procs for 1000 steps with 2000 atoms Performance: 5.342 ns/day, 4.492 hours/ns, 61.834 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.807 | 15.807 | 15.807 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10565 | 0.10565 | 0.10565 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20793 | 0.20793 | 0.20793 | 0.0 | 1.29 Other | | 0.05144 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230732 ave 230732 max 230732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230732 Ave neighs/atom = 115.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159217185687, Press = -1.84418547676119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -9870.4537 -9870.4537 -9956.526 -9956.526 333.10887 333.10887 27835.214 27835.214 426.35993 426.35993 41000 -9866.6307 -9866.6307 -9952.6003 -9952.6003 332.71109 332.71109 27811.941 27811.941 1790.3328 1790.3328 Loop time of 17.7445 on 1 procs for 1000 steps with 2000 atoms Performance: 4.869 ns/day, 4.929 hours/ns, 56.356 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.347 | 17.347 | 17.347 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075832 | 0.075832 | 0.075832 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25978 | 0.25978 | 0.25978 | 0.0 | 1.46 Other | | 0.06156 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230762 ave 230762 max 230762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230762 Ave neighs/atom = 115.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.235025809249, Press = -2.00465229340968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -9866.6307 -9866.6307 -9952.6003 -9952.6003 332.71109 332.71109 27811.941 27811.941 1790.3328 1790.3328 42000 -9869.0531 -9869.0531 -9953.8195 -9953.8195 328.05471 328.05471 27838.204 27838.204 239.40231 239.40231 Loop time of 17.344 on 1 procs for 1000 steps with 2000 atoms Performance: 4.982 ns/day, 4.818 hours/ns, 57.657 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.921 | 16.921 | 16.921 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045642 | 0.045642 | 0.045642 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34902 | 0.34902 | 0.34902 | 0.0 | 2.01 Other | | 0.02855 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230956 ave 230956 max 230956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230956 Ave neighs/atom = 115.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.188789596232, Press = -1.31668345360289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -9869.0531 -9869.0531 -9953.8195 -9953.8195 328.05471 328.05471 27838.204 27838.204 239.40231 239.40231 43000 -9875.4067 -9875.4067 -9958.0957 -9958.0957 320.01467 320.01467 27805.823 27805.823 1460.4611 1460.4611 Loop time of 17.6089 on 1 procs for 1000 steps with 2000 atoms Performance: 4.907 ns/day, 4.891 hours/ns, 56.790 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.316 | 17.316 | 17.316 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082898 | 0.082898 | 0.082898 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19831 | 0.19831 | 0.19831 | 0.0 | 1.13 Other | | 0.01144 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230796 ave 230796 max 230796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230796 Ave neighs/atom = 115.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.120877324765, Press = -0.876475536006778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -9875.4067 -9875.4067 -9958.0957 -9958.0957 320.01467 320.01467 27805.823 27805.823 1460.4611 1460.4611 44000 -9871.0075 -9871.0075 -9956.6033 -9956.6033 331.26437 331.26437 27850.079 27850.079 -567.11228 -567.11228 Loop time of 17.0051 on 1 procs for 1000 steps with 2000 atoms Performance: 5.081 ns/day, 4.724 hours/ns, 58.806 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.58 | 16.58 | 16.58 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086163 | 0.086163 | 0.086163 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30768 | 0.30768 | 0.30768 | 0.0 | 1.81 Other | | 0.0315 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230792 ave 230792 max 230792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230792 Ave neighs/atom = 115.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.109579709323, Press = -1.0071421059418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -9871.0075 -9871.0075 -9956.6033 -9956.6033 331.26437 331.26437 27850.079 27850.079 -567.11228 -567.11228 45000 -9867.7219 -9867.7219 -9954.6003 -9954.6003 336.22821 336.22821 27894.277 27894.277 -3058.8885 -3058.8885 Loop time of 16.6182 on 1 procs for 1000 steps with 2000 atoms Performance: 5.199 ns/day, 4.616 hours/ns, 60.175 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.252 | 16.252 | 16.252 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025613 | 0.025613 | 0.025613 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30925 | 0.30925 | 0.30925 | 0.0 | 1.86 Other | | 0.03134 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230424 ave 230424 max 230424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230424 Ave neighs/atom = 115.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163197143737, Press = -3.48121736852035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -9867.7219 -9867.7219 -9954.6003 -9954.6003 336.22821 336.22821 27894.277 27894.277 -3058.8885 -3058.8885 46000 -9868.3626 -9868.3626 -9953.988 -9953.988 331.37898 331.37898 27833.093 27833.093 525.75352 525.75352 Loop time of 16.6686 on 1 procs for 1000 steps with 2000 atoms Performance: 5.183 ns/day, 4.630 hours/ns, 59.993 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.288 | 16.288 | 16.288 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13971 | 0.13971 | 0.13971 | 0.0 | 0.84 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22918 | 0.22918 | 0.22918 | 0.0 | 1.37 Other | | 0.01161 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230054 ave 230054 max 230054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230054 Ave neighs/atom = 115.027 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.196586473673, Press = -3.44333322048292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -9868.3626 -9868.3626 -9953.988 -9953.988 331.37898 331.37898 27833.093 27833.093 525.75352 525.75352 47000 -9871.9666 -9871.9666 -9956.9971 -9956.9971 329.07649 329.07649 27803.059 27803.059 2321.3871 2321.3871 Loop time of 16.586 on 1 procs for 1000 steps with 2000 atoms Performance: 5.209 ns/day, 4.607 hours/ns, 60.292 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.2 | 16.2 | 16.2 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06563 | 0.06563 | 0.06563 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28941 | 0.28941 | 0.28941 | 0.0 | 1.74 Other | | 0.03134 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230898 ave 230898 max 230898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230898 Ave neighs/atom = 115.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 27841.8561007816 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0