# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.639085099101067*${_u_distance} variable latticeconst_converted equal 3.639085099101067*1 lattice fcc ${latticeconst_converted} lattice fcc 3.63908509910107 Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000446081 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48192.1869268995 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.1869268995/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.1869268995/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.1869268995/(1*1*${_u_distance}) variable V0_metal equal 48192.1869268995/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48192.1869268995*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48192.1869268995 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12960.256 -12960.256 -13132.465 -13132.465 333.15 333.15 48192.187 48192.187 3816.7996 3816.7996 1000 -12774.098 -12774.098 -12950.753 -12950.753 341.75057 341.75057 48746.899 48746.899 -151.48866 -151.48866 Loop time of 62.8676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.374 ns/day, 17.463 hours/ns, 15.906 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.346 | 62.346 | 62.346 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12892 | 0.12892 | 0.12892 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36952 | 0.36952 | 0.36952 | 0.0 | 0.59 Other | | 0.02338 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12774.098 -12774.098 -12950.753 -12950.753 341.75057 341.75057 48746.899 48746.899 -151.48866 -151.48866 2000 -12789.029 -12789.029 -12953.98 -12953.98 319.10934 319.10934 48659.866 48659.866 1747.8679 1747.8679 Loop time of 70.9983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.722 hours/ns, 14.085 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.348 | 70.348 | 70.348 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14826 | 0.14826 | 0.14826 | 0.0 | 0.21 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.47929 | 0.47929 | 0.47929 | 0.0 | 0.68 Other | | 0.0232 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27738e+06 ave 1.27738e+06 max 1.27738e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277380 Ave neighs/atom = 319.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12789.029 -12789.029 -12953.98 -12953.98 319.10934 319.10934 48659.866 48659.866 1747.8679 1747.8679 3000 -12780.256 -12780.256 -12955.829 -12955.829 339.65688 339.65688 48724.454 48724.454 -214.24833 -214.24833 Loop time of 76.2615 on 1 procs for 1000 steps with 4000 atoms Performance: 1.133 ns/day, 21.184 hours/ns, 13.113 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.804 | 75.804 | 75.804 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068285 | 0.068285 | 0.068285 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.34572 | 0.34572 | 0.34572 | 0.0 | 0.45 Other | | 0.04332 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27794e+06 ave 1.27794e+06 max 1.27794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277942 Ave neighs/atom = 319.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12780.256 -12780.256 -12955.829 -12955.829 339.65688 339.65688 48724.454 48724.454 -214.24833 -214.24833 4000 -12785.713 -12785.713 -12957.294 -12957.294 331.93572 331.93572 48727.368 48727.368 -523.47558 -523.47558 Loop time of 86.3827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 23.995 hours/ns, 11.576 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.524 | 85.524 | 85.524 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24954 | 0.24954 | 0.24954 | 0.0 | 0.29 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.54587 | 0.54587 | 0.54587 | 0.0 | 0.63 Other | | 0.06368 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27768e+06 ave 1.27768e+06 max 1.27768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277682 Ave neighs/atom = 319.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12785.713 -12785.713 -12957.294 -12957.294 331.93572 331.93572 48727.368 48727.368 -523.47558 -523.47558 5000 -12785.244 -12785.244 -12954.807 -12954.807 328.0301 328.0301 48753.793 48753.793 -760.06991 -760.06991 Loop time of 83.5404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.206 hours/ns, 11.970 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83 | 83 | 83 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20865 | 0.20865 | 0.20865 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28795 | 0.28795 | 0.28795 | 0.0 | 0.34 Other | | 0.04362 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27806e+06 ave 1.27806e+06 max 1.27806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278062 Ave neighs/atom = 319.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.177861404334, Press = -500.410173844339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12785.244 -12785.244 -12954.807 -12954.807 328.0301 328.0301 48753.793 48753.793 -760.06991 -760.06991 6000 -12781.533 -12781.533 -12956.795 -12956.795 339.0573 339.0573 48714.381 48714.381 238.037 238.037 Loop time of 82.9372 on 1 procs for 1000 steps with 4000 atoms Performance: 1.042 ns/day, 23.038 hours/ns, 12.057 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.311 | 82.311 | 82.311 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12904 | 0.12904 | 0.12904 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43329 | 0.43329 | 0.43329 | 0.0 | 0.52 Other | | 0.06361 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27745e+06 ave 1.27745e+06 max 1.27745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277450 Ave neighs/atom = 319.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.556288368641, Press = -14.8056311793826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12781.533 -12781.533 -12956.795 -12956.795 339.0573 339.0573 48714.381 48714.381 238.037 238.037 7000 -12786.635 -12786.635 -12955.779 -12955.779 327.22038 327.22038 48727.021 48727.021 -494.01209 -494.01209 Loop time of 82.2444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.846 hours/ns, 12.159 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.48 | 81.48 | 81.48 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20867 | 0.20867 | 0.20867 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47201 | 0.47201 | 0.47201 | 0.0 | 0.57 Other | | 0.0836 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27749e+06 ave 1.27749e+06 max 1.27749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277494 Ave neighs/atom = 319.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.127608323353, Press = -32.2142660471279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12786.635 -12786.635 -12955.779 -12955.779 327.22038 327.22038 48727.021 48727.021 -494.01209 -494.01209 8000 -12782.619 -12782.619 -12958.427 -12958.427 340.1129 340.1129 48669.276 48669.276 1327.4424 1327.4424 Loop time of 78.8337 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.898 hours/ns, 12.685 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.057 | 78.057 | 78.057 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2001 | 0.2001 | 0.2001 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.49236 | 0.49236 | 0.49236 | 0.0 | 0.62 Other | | 0.0839 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2778e+06 ave 1.2778e+06 max 1.2778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277802 Ave neighs/atom = 319.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.963479069258, Press = -0.82364254786816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12782.619 -12782.619 -12958.427 -12958.427 340.1129 340.1129 48669.276 48669.276 1327.4424 1327.4424 9000 -12783.149 -12783.149 -12957.181 -12957.181 336.67647 336.67647 48764.25 48764.25 -1418.9898 -1418.9898 Loop time of 77.3673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.491 hours/ns, 12.925 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.814 | 76.814 | 76.814 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12838 | 0.12838 | 0.12838 | 0.0 | 0.17 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38096 | 0.38096 | 0.38096 | 0.0 | 0.49 Other | | 0.04341 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27808e+06 ave 1.27808e+06 max 1.27808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278078 Ave neighs/atom = 319.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.814614872492, Press = -0.172079265937643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12783.149 -12783.149 -12957.181 -12957.181 336.67647 336.67647 48764.25 48764.25 -1418.9898 -1418.9898 10000 -12786.339 -12786.339 -12957.898 -12957.898 331.89356 331.89356 48721.634 48721.634 -111.49468 -111.49468 Loop time of 78.7718 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.881 hours/ns, 12.695 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.139 | 78.139 | 78.139 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16864 | 0.16864 | 0.16864 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4412 | 0.4412 | 0.4412 | 0.0 | 0.56 Other | | 0.02336 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27784e+06 ave 1.27784e+06 max 1.27784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277844 Ave neighs/atom = 319.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.792032118077, Press = -12.8107973263915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12786.339 -12786.339 -12957.898 -12957.898 331.89356 331.89356 48721.634 48721.634 -111.49468 -111.49468 11000 -12780.931 -12780.931 -12953.795 -12953.795 334.41698 334.41698 48760.832 48760.832 -1256.9453 -1256.9453 Loop time of 77.0535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.121 ns/day, 21.404 hours/ns, 12.978 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.358 | 76.358 | 76.358 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14888 | 0.14888 | 0.14888 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48326 | 0.48326 | 0.48326 | 0.0 | 0.63 Other | | 0.06357 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27754e+06 ave 1.27754e+06 max 1.27754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277536 Ave neighs/atom = 319.384 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.714111196866, Press = -2.81439062093334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12780.931 -12780.931 -12953.795 -12953.795 334.41698 334.41698 48760.832 48760.832 -1256.9453 -1256.9453 12000 -12787.502 -12787.502 -12959.831 -12959.831 333.38079 333.38079 48685.965 48685.965 592.38441 592.38441 Loop time of 77.9493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.108 ns/day, 21.653 hours/ns, 12.829 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.258 | 77.258 | 77.258 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19364 | 0.19364 | 0.19364 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41362 | 0.41362 | 0.41362 | 0.0 | 0.53 Other | | 0.08433 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277672 Ave neighs/atom = 319.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.54275589542, Press = -7.58564218650153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12787.502 -12787.502 -12959.831 -12959.831 333.38079 333.38079 48685.965 48685.965 592.38441 592.38441 13000 -12782.826 -12782.826 -12955.531 -12955.531 334.1088 334.1088 48691.451 48691.451 661.0996 661.0996 Loop time of 77.7101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.586 hours/ns, 12.868 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.79 | 76.79 | 76.79 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23147 | 0.23147 | 0.23147 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.62439 | 0.62439 | 0.62439 | 0.0 | 0.80 Other | | 0.06412 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2781e+06 ave 1.2781e+06 max 1.2781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278104 Ave neighs/atom = 319.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.465906820185, Press = -1.56672331621729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12782.826 -12782.826 -12955.531 -12955.531 334.1088 334.1088 48691.451 48691.451 661.0996 661.0996 14000 -12780.996 -12780.996 -12954.177 -12954.177 335.02955 335.02955 48749.308 48749.308 -622.2537 -622.2537 Loop time of 75.6568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.016 hours/ns, 13.218 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.89 | 74.89 | 74.89 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22922 | 0.22922 | 0.22922 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45392 | 0.45392 | 0.45392 | 0.0 | 0.60 Other | | 0.08398 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27803e+06 ave 1.27803e+06 max 1.27803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278028 Ave neighs/atom = 319.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.398889134212, Press = -0.719990376081249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12780.996 -12780.996 -12954.177 -12954.177 335.02955 335.02955 48749.308 48749.308 -622.2537 -622.2537 15000 -12786.753 -12786.753 -12956.351 -12956.351 328.09763 328.09763 48679.739 48679.739 1043.7308 1043.7308 Loop time of 72.9178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.255 hours/ns, 13.714 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.071 | 72.071 | 72.071 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12942 | 0.12942 | 0.12942 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.59327 | 0.59327 | 0.59327 | 0.0 | 0.81 Other | | 0.1239 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27741e+06 ave 1.27741e+06 max 1.27741e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277406 Ave neighs/atom = 319.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.573141889915, Press = -2.06512440130737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12786.753 -12786.753 -12956.351 -12956.351 328.09763 328.09763 48679.739 48679.739 1043.7308 1043.7308 16000 -12778.778 -12778.778 -12952.487 -12952.487 336.05126 336.05126 48776.072 48776.072 -1446.4564 -1446.4564 Loop time of 69.6855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.240 ns/day, 19.357 hours/ns, 14.350 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.98 | 68.98 | 68.98 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18997 | 0.18997 | 0.18997 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49188 | 0.49188 | 0.49188 | 0.0 | 0.71 Other | | 0.02379 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.278e+06 ave 1.278e+06 max 1.278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277996 Ave neighs/atom = 319.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.752132993272, Press = -1.09563001283111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12778.778 -12778.778 -12952.487 -12952.487 336.05126 336.05126 48776.072 48776.072 -1446.4564 -1446.4564 17000 -12787.324 -12787.324 -12957.232 -12957.232 328.69798 328.69798 48728.096 48728.096 -573.8665 -573.8665 Loop time of 70.6221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.617 hours/ns, 14.160 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.96 | 69.96 | 69.96 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2085 | 0.2085 | 0.2085 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3702 | 0.3702 | 0.3702 | 0.0 | 0.52 Other | | 0.08381 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27751e+06 ave 1.27751e+06 max 1.27751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277506 Ave neighs/atom = 319.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.797554541609, Press = -7.65350205174508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12787.324 -12787.324 -12957.232 -12957.232 328.69798 328.69798 48728.096 48728.096 -573.8665 -573.8665 18000 -12779.079 -12779.079 -12954.144 -12954.144 338.67452 338.67452 48667.565 48667.565 1580.1171 1580.1171 Loop time of 70.799 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.666 hours/ns, 14.124 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.144 | 70.144 | 70.144 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45192 | 0.45192 | 0.45192 | 0.0 | 0.64 Other | | 0.05358 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27786e+06 ave 1.27786e+06 max 1.27786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277856 Ave neighs/atom = 319.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.939420501419, Press = 0.920845648203187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12779.079 -12779.079 -12954.144 -12954.144 338.67452 338.67452 48667.565 48667.565 1580.1171 1580.1171 19000 -12783.462 -12783.462 -12953.202 -12953.202 328.3734 328.3734 48776.348 48776.348 -1744.4767 -1744.4767 Loop time of 64.3711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.881 hours/ns, 15.535 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.636 | 63.636 | 63.636 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21952 | 0.21952 | 0.21952 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.49146 | 0.49146 | 0.49146 | 0.0 | 0.76 Other | | 0.02369 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27791e+06 ave 1.27791e+06 max 1.27791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277906 Ave neighs/atom = 319.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.008093326773, Press = -1.65488413174094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12783.462 -12783.462 -12953.202 -12953.202 328.3734 328.3734 48776.348 48776.348 -1744.4767 -1744.4767 20000 -12791.001 -12791.001 -12959.897 -12959.897 326.74145 326.74145 48693.403 48693.403 256.69117 256.69117 Loop time of 67.3345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.704 hours/ns, 14.851 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.762 | 66.762 | 66.762 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12888 | 0.12888 | 0.12888 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34005 | 0.34005 | 0.34005 | 0.0 | 0.51 Other | | 0.1038 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27761e+06 ave 1.27761e+06 max 1.27761e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277606 Ave neighs/atom = 319.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.02263979933, Press = -4.6515643634437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12791.001 -12791.001 -12959.897 -12959.897 326.74145 326.74145 48693.403 48693.403 256.69117 256.69117 21000 -12782.571 -12782.571 -12952.918 -12952.918 329.5485 329.5485 48716.74 48716.74 138.70068 138.70068 Loop time of 67.1289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.287 ns/day, 18.647 hours/ns, 14.897 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.582 | 66.582 | 66.582 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089658 | 0.089658 | 0.089658 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43274 | 0.43274 | 0.43274 | 0.0 | 0.64 Other | | 0.02406 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27817e+06 ave 1.27817e+06 max 1.27817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278166 Ave neighs/atom = 319.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.918075190704, Press = -1.81546835055222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12782.571 -12782.571 -12952.918 -12952.918 329.5485 329.5485 48716.74 48716.74 138.70068 138.70068 22000 -12783.948 -12783.948 -12955.01 -12955.01 330.93142 330.93142 48741.015 48741.015 -710.23396 -710.23396 Loop time of 65.3223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.145 hours/ns, 15.309 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.648 | 64.648 | 64.648 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1695 | 0.1695 | 0.1695 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46104 | 0.46104 | 0.46104 | 0.0 | 0.71 Other | | 0.04378 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27764e+06 ave 1.27764e+06 max 1.27764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277640 Ave neighs/atom = 319.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.02339815477, Press = -0.853214369328609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12783.948 -12783.948 -12955.01 -12955.01 330.93142 330.93142 48741.015 48741.015 -710.23396 -710.23396 23000 -12778.552 -12778.552 -12951.375 -12951.375 334.3372 334.3372 48776.813 48776.813 -1285.4051 -1285.4051 Loop time of 63.1781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.549 hours/ns, 15.828 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.688 | 62.688 | 62.688 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070046 | 0.070046 | 0.070046 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37601 | 0.37601 | 0.37601 | 0.0 | 0.60 Other | | 0.04397 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27778e+06 ave 1.27778e+06 max 1.27778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277778 Ave neighs/atom = 319.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.076117904655, Press = -3.0549071816783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12778.552 -12778.552 -12951.375 -12951.375 334.3372 334.3372 48776.813 48776.813 -1285.4051 -1285.4051 24000 -12784.921 -12784.921 -12955.43 -12955.43 329.86249 329.86249 48703.763 48703.763 363.30635 363.30635 Loop time of 67.6084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.780 hours/ns, 14.791 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.044 | 67.044 | 67.044 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10909 | 0.10909 | 0.10909 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41086 | 0.41086 | 0.41086 | 0.0 | 0.61 Other | | 0.04392 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27725e+06 ave 1.27725e+06 max 1.27725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277248 Ave neighs/atom = 319.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143009773653, Press = -4.32640962386267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12784.921 -12784.921 -12955.43 -12955.43 329.86249 329.86249 48703.763 48703.763 363.30635 363.30635 25000 -12782.71 -12782.71 -12956.009 -12956.009 335.2599 335.2599 48684.143 48684.143 990.31698 990.31698 Loop time of 69.1631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.212 hours/ns, 14.459 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.492 | 68.492 | 68.492 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25647 | 0.25647 | 0.25647 | 0.0 | 0.37 Output | 0.020087 | 0.020087 | 0.020087 | 0.0 | 0.03 Modify | 0.35101 | 0.35101 | 0.35101 | 0.0 | 0.51 Other | | 0.04366 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27787e+06 ave 1.27787e+06 max 1.27787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277874 Ave neighs/atom = 319.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204592786457, Press = -0.84571629785443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12782.71 -12782.71 -12956.009 -12956.009 335.2599 335.2599 48684.143 48684.143 990.31698 990.31698 26000 -12784.742 -12784.742 -12957.014 -12957.014 333.27196 333.27196 48785.813 48785.813 -2042.1454 -2042.1454 Loop time of 63.0608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.370 ns/day, 17.517 hours/ns, 15.858 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.459 | 62.459 | 62.459 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17879 | 0.17879 | 0.17879 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.33967 | 0.33967 | 0.33967 | 0.0 | 0.54 Other | | 0.08357 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27795e+06 ave 1.27795e+06 max 1.27795e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277952 Ave neighs/atom = 319.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.296916436376, Press = -1.74615870853157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12784.742 -12784.742 -12957.014 -12957.014 333.27196 333.27196 48785.813 48785.813 -2042.1454 -2042.1454 27000 -12780.86 -12780.86 -12955.335 -12955.335 337.53372 337.53372 48722.22 48722.22 -169.13172 -169.13172 Loop time of 62.7684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.436 hours/ns, 15.932 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.174 | 62.174 | 62.174 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12875 | 0.12875 | 0.12875 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42232 | 0.42232 | 0.42232 | 0.0 | 0.67 Other | | 0.0436 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27746e+06 ave 1.27746e+06 max 1.27746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277458 Ave neighs/atom = 319.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.284531028837, Press = -5.67488554704146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12780.86 -12780.86 -12955.335 -12955.335 337.53372 337.53372 48722.22 48722.22 -169.13172 -169.13172 28000 -12788.62 -12788.62 -12959.685 -12959.685 330.93579 330.93579 48650.891 48650.891 1599.7972 1599.7972 Loop time of 61.7318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.400 ns/day, 17.148 hours/ns, 16.199 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.168 | 61.168 | 61.168 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16888 | 0.16888 | 0.16888 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35092 | 0.35092 | 0.35092 | 0.0 | 0.57 Other | | 0.0436 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27766e+06 ave 1.27766e+06 max 1.27766e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277660 Ave neighs/atom = 319.415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.235473530356, Press = -0.9887248899123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12788.62 -12788.62 -12959.685 -12959.685 330.93579 330.93579 48650.891 48650.891 1599.7972 1599.7972 29000 -12785.577 -12785.577 -12956.936 -12956.936 331.50525 331.50525 48717.095 48717.095 -28.353825 -28.353825 Loop time of 63.3432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.595 hours/ns, 15.787 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.779 | 62.779 | 62.779 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15918 | 0.15918 | 0.15918 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34085 | 0.34085 | 0.34085 | 0.0 | 0.54 Other | | 0.06405 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27821e+06 ave 1.27821e+06 max 1.27821e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278208 Ave neighs/atom = 319.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.245831010157, Press = -0.712991779725438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12785.577 -12785.577 -12956.936 -12956.936 331.50525 331.50525 48717.095 48717.095 -28.353825 -28.353825 30000 -12789.478 -12789.478 -12960.516 -12960.516 330.88506 330.88506 48734.301 48734.301 -804.24483 -804.24483 Loop time of 60.5816 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.828 hours/ns, 16.507 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.036 | 60.036 | 60.036 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17099 | 0.17099 | 0.17099 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31064 | 0.31064 | 0.31064 | 0.0 | 0.51 Other | | 0.06401 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27765e+06 ave 1.27765e+06 max 1.27765e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277654 Ave neighs/atom = 319.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.265152841074, Press = -2.12975768382108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12789.478 -12789.478 -12960.516 -12960.516 330.88506 330.88506 48734.301 48734.301 -804.24483 -804.24483 31000 -12781.59 -12781.59 -12957.529 -12957.529 340.36596 340.36596 48674.489 48674.489 1263.0818 1263.0818 Loop time of 60.3654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.431 ns/day, 16.768 hours/ns, 16.566 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.816 | 59.816 | 59.816 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15291 | 0.15291 | 0.15291 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33243 | 0.33243 | 0.33243 | 0.0 | 0.55 Other | | 0.06423 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27778e+06 ave 1.27778e+06 max 1.27778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277782 Ave neighs/atom = 319.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.199464961881, Press = -1.71365961928425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12781.59 -12781.59 -12957.529 -12957.529 340.36596 340.36596 48674.489 48674.489 1263.0818 1263.0818 32000 -12789.682 -12789.682 -12959.926 -12959.926 329.34859 329.34859 48733.403 48733.403 -647.26603 -647.26603 Loop time of 61.7656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.157 hours/ns, 16.190 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.059 | 61.059 | 61.059 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17129 | 0.17129 | 0.17129 | 0.0 | 0.28 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.47194 | 0.47194 | 0.47194 | 0.0 | 0.76 Other | | 0.06365 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27796e+06 ave 1.27796e+06 max 1.27796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277962 Ave neighs/atom = 319.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145117400548, Press = 0.213041352989163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12789.682 -12789.682 -12959.926 -12959.926 329.34859 329.34859 48733.403 48733.403 -647.26603 -647.26603 33000 -12782.743 -12782.743 -12958.449 -12958.449 339.91451 339.91451 48759.724 48759.724 -1357.825 -1357.825 Loop time of 59.4889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.452 ns/day, 16.525 hours/ns, 16.810 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.942 | 58.942 | 58.942 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10951 | 0.10951 | 0.10951 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39355 | 0.39355 | 0.39355 | 0.0 | 0.66 Other | | 0.04401 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27797e+06 ave 1.27797e+06 max 1.27797e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277968 Ave neighs/atom = 319.492 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.070117366719, Press = -4.20725244228357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12782.743 -12782.743 -12958.449 -12958.449 339.91451 339.91451 48759.724 48759.724 -1357.825 -1357.825 34000 -12784.929 -12784.929 -12960.278 -12960.278 339.22379 339.22379 48676.423 48676.423 1022.6912 1022.6912 Loop time of 63.3842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.607 hours/ns, 15.777 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.884 | 62.884 | 62.884 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10794 | 0.10794 | 0.10794 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36916 | 0.36916 | 0.36916 | 0.0 | 0.58 Other | | 0.02329 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2776e+06 ave 1.2776e+06 max 1.2776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277598 Ave neighs/atom = 319.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.081340534341, Press = -0.342690928466169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12784.929 -12784.929 -12960.278 -12960.278 339.22379 339.22379 48676.423 48676.423 1022.6912 1022.6912 35000 -12782.118 -12782.118 -12953.721 -12953.721 331.9781 331.9781 48773.047 48773.047 -1472.2434 -1472.2434 Loop time of 61.5232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.404 ns/day, 17.090 hours/ns, 16.254 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.063 | 61.063 | 61.063 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13356 | 0.13356 | 0.13356 | 0.0 | 0.22 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.29189 | 0.29189 | 0.29189 | 0.0 | 0.47 Other | | 0.03424 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27807e+06 ave 1.27807e+06 max 1.27807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278066 Ave neighs/atom = 319.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.061540622753, Press = -0.232763623117897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12782.118 -12782.118 -12953.721 -12953.721 331.9781 331.9781 48773.047 48773.047 -1472.2434 -1472.2434 36000 -12789.268 -12789.268 -12958.573 -12958.573 327.53171 327.53171 48700.462 48700.462 369.08755 369.08755 Loop time of 56.591 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.720 hours/ns, 17.671 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.172 | 56.172 | 56.172 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1681 | 0.1681 | 0.1681 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22796 | 0.22796 | 0.22796 | 0.0 | 0.40 Other | | 0.02326 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27755e+06 ave 1.27755e+06 max 1.27755e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277548 Ave neighs/atom = 319.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.011070375149, Press = -2.61942811475226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12789.268 -12789.268 -12958.573 -12958.573 327.53171 327.53171 48700.462 48700.462 369.08755 369.08755 37000 -12783.218 -12783.218 -12954.657 -12954.657 331.66116 331.66116 48676.338 48676.338 1205.9832 1205.9832 Loop time of 57.6568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.499 ns/day, 16.016 hours/ns, 17.344 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.131 | 57.131 | 57.131 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21213 | 0.21213 | 0.21213 | 0.0 | 0.37 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.25013 | 0.25013 | 0.25013 | 0.0 | 0.43 Other | | 0.06341 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27788e+06 ave 1.27788e+06 max 1.27788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277880 Ave neighs/atom = 319.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.972968227614, Press = -1.08576782542902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12783.218 -12783.218 -12954.657 -12954.657 331.66116 331.66116 48676.338 48676.338 1205.9832 1205.9832 38000 -12785.645 -12785.645 -12956.405 -12956.405 330.34608 330.34608 48750.805 48750.805 -937.78492 -937.78492 Loop time of 57.0159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.515 ns/day, 15.838 hours/ns, 17.539 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.515 | 56.515 | 56.515 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16812 | 0.16812 | 0.16812 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28966 | 0.28966 | 0.28966 | 0.0 | 0.51 Other | | 0.04327 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27778e+06 ave 1.27778e+06 max 1.27778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277782 Ave neighs/atom = 319.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 48716.6183222584 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0