# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.614939033985138*${_u_distance} variable latticeconst_converted equal 3.614939033985138*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61493903398514 Lattice spacing in x,y,z = 3.61494 3.61494 3.61494 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1494 36.1494 36.1494) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00049901 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_000 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 47239.2432625104 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47239.2432625104/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47239.2432625104/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47239.2432625104/(1*1*${_u_distance}) variable V0_metal equal 47239.2432625104/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47239.2432625104*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47239.2432625104 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.106 -13998.106 -14159.977 -14159.977 313.15 313.15 47239.243 47239.243 3659.9872 3659.9872 1000 -13812.889 -13812.889 -13980.565 -13980.565 324.38068 324.38068 48674.75 48674.75 -1656.3473 -1656.3473 Loop time of 32.2855 on 1 procs for 1000 steps with 4000 atoms Performance: 2.676 ns/day, 8.968 hours/ns, 30.974 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.742 | 31.742 | 31.742 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13457 | 0.13457 | 0.13457 | 0.0 | 0.42 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.36718 | 0.36718 | 0.36718 | 0.0 | 1.14 Other | | 0.04125 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13812.889 -13812.889 -13980.565 -13980.565 324.38068 324.38068 48674.75 48674.75 -1656.3473 -1656.3473 2000 -13832.522 -13832.522 -13990.292 -13990.292 305.21498 305.21498 48562.333 48562.333 -825.17468 -825.17468 Loop time of 35.4475 on 1 procs for 1000 steps with 4000 atoms Performance: 2.437 ns/day, 9.847 hours/ns, 28.211 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.979 | 34.979 | 34.979 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20305 | 0.20305 | 0.20305 | 0.0 | 0.57 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.24365 | 0.24365 | 0.24365 | 0.0 | 0.69 Other | | 0.02131 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804604 ave 804604 max 804604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804604 Ave neighs/atom = 201.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13832.522 -13832.522 -13990.292 -13990.292 305.21498 305.21498 48562.333 48562.333 -825.17468 -825.17468 3000 -13820.846 -13820.846 -13985.257 -13985.257 318.06592 318.06592 48569.622 48569.622 228.50864 228.50864 Loop time of 35.1347 on 1 procs for 1000 steps with 4000 atoms Performance: 2.459 ns/day, 9.760 hours/ns, 28.462 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.626 | 34.626 | 34.626 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11326 | 0.11326 | 0.11326 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37358 | 0.37358 | 0.37358 | 0.0 | 1.06 Other | | 0.02141 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805714 ave 805714 max 805714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805714 Ave neighs/atom = 201.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13820.846 -13820.846 -13985.257 -13985.257 318.06592 318.06592 48569.622 48569.622 228.50864 228.50864 4000 -13828.025 -13828.025 -13986.868 -13986.868 307.29399 307.29399 48565.89 48565.89 -53.46054 -53.46054 Loop time of 34.8149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.482 ns/day, 9.671 hours/ns, 28.723 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.336 | 34.336 | 34.336 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093547 | 0.093547 | 0.093547 | 0.0 | 0.27 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32367 | 0.32367 | 0.32367 | 0.0 | 0.93 Other | | 0.06149 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805702 ave 805702 max 805702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805702 Ave neighs/atom = 201.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13828.025 -13828.025 -13986.868 -13986.868 307.29399 307.29399 48565.89 48565.89 -53.46054 -53.46054 5000 -13824.136 -13824.136 -13986.445 -13986.445 313.99817 313.99817 48552.229 48552.229 415.09391 415.09391 Loop time of 32.6295 on 1 procs for 1000 steps with 4000 atoms Performance: 2.648 ns/day, 9.064 hours/ns, 30.647 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.091 | 32.091 | 32.091 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31844 | 0.31844 | 0.31844 | 0.0 | 0.98 Other | | 0.06585 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805734 ave 805734 max 805734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805734 Ave neighs/atom = 201.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.680892157979, Press = -330.408686607708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13824.136 -13824.136 -13986.445 -13986.445 313.99817 313.99817 48552.229 48552.229 415.09391 415.09391 6000 -13825.273 -13825.273 -13990.115 -13990.115 318.8969 318.8969 48594.495 48594.495 -1516.0563 -1516.0563 Loop time of 32.3871 on 1 procs for 1000 steps with 4000 atoms Performance: 2.668 ns/day, 8.996 hours/ns, 30.876 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.852 | 31.852 | 31.852 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10681 | 0.10681 | 0.10681 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35729 | 0.35729 | 0.35729 | 0.0 | 1.10 Other | | 0.07111 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806018 ave 806018 max 806018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806018 Ave neighs/atom = 201.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.780834558589, Press = -55.1932420297792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13825.273 -13825.273 -13990.115 -13990.115 318.8969 318.8969 48594.495 48594.495 -1516.0563 -1516.0563 7000 -13823.184 -13823.184 -13985.564 -13985.564 314.13558 314.13558 48531.907 48531.907 1149.6634 1149.6634 Loop time of 32.7604 on 1 procs for 1000 steps with 4000 atoms Performance: 2.637 ns/day, 9.100 hours/ns, 30.525 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.307 | 32.307 | 32.307 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0631 | 0.0631 | 0.0631 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33874 | 0.33874 | 0.33874 | 0.0 | 1.03 Other | | 0.05127 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805548 ave 805548 max 805548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805548 Ave neighs/atom = 201.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.248175546967, Press = -13.8240730178547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13823.184 -13823.184 -13985.564 -13985.564 314.13558 314.13558 48531.907 48531.907 1149.6634 1149.6634 8000 -13825.733 -13825.733 -13982.8 -13982.8 303.85564 303.85564 48616.654 48616.654 -723.85364 -723.85364 Loop time of 32.7527 on 1 procs for 1000 steps with 4000 atoms Performance: 2.638 ns/day, 9.098 hours/ns, 30.532 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.317 | 32.317 | 32.317 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07331 | 0.07331 | 0.07331 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28462 | 0.28462 | 0.28462 | 0.0 | 0.87 Other | | 0.07817 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806274 ave 806274 max 806274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806274 Ave neighs/atom = 201.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.037206293585, Press = 6.8303028623735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13825.733 -13825.733 -13982.8 -13982.8 303.85564 303.85564 48616.654 48616.654 -723.85364 -723.85364 9000 -13824.354 -13824.354 -13989.018 -13989.018 318.55471 318.55471 48570.277 48570.277 -646.1312 -646.1312 Loop time of 32.9509 on 1 procs for 1000 steps with 4000 atoms Performance: 2.622 ns/day, 9.153 hours/ns, 30.348 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.428 | 32.428 | 32.428 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39253 | 0.39253 | 0.39253 | 0.0 | 1.19 Other | | 0.0215 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804958 ave 804958 max 804958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804958 Ave neighs/atom = 201.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.209100996735, Press = -5.42917222005519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13824.354 -13824.354 -13989.018 -13989.018 318.55471 318.55471 48570.277 48570.277 -646.1312 -646.1312 10000 -13824.637 -13824.637 -13988.262 -13988.262 316.54186 316.54186 48533.737 48533.737 616.70722 616.70722 Loop time of 36.9671 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.269 hours/ns, 27.051 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.516 | 36.516 | 36.516 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072902 | 0.072902 | 0.072902 | 0.0 | 0.20 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.3364 | 0.3364 | 0.3364 | 0.0 | 0.91 Other | | 0.04135 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805832 ave 805832 max 805832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805832 Ave neighs/atom = 201.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.904164833365, Press = -6.15828182329434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13824.637 -13824.637 -13988.262 -13988.262 316.54186 316.54186 48533.737 48533.737 616.70722 616.70722 11000 -13829.699 -13829.699 -13986.039 -13986.039 302.45115 302.45115 48578.708 48578.708 -590.69021 -590.69021 Loop time of 38.2922 on 1 procs for 1000 steps with 4000 atoms Performance: 2.256 ns/day, 10.637 hours/ns, 26.115 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.667 | 37.667 | 37.667 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13363 | 0.13363 | 0.13363 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43014 | 0.43014 | 0.43014 | 0.0 | 1.12 Other | | 0.06156 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806056 ave 806056 max 806056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806056 Ave neighs/atom = 201.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.819359353284, Press = -2.56523571638853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13829.699 -13829.699 -13986.039 -13986.039 302.45115 302.45115 48578.708 48578.708 -590.69021 -590.69021 12000 -13823.106 -13823.106 -13984.705 -13984.705 312.62459 312.62459 48630.646 48630.646 -1639.8201 -1639.8201 Loop time of 46.0593 on 1 procs for 1000 steps with 4000 atoms Performance: 1.876 ns/day, 12.794 hours/ns, 21.711 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.484 | 45.484 | 45.484 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093638 | 0.093638 | 0.093638 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42067 | 0.42067 | 0.42067 | 0.0 | 0.91 Other | | 0.06141 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805732 ave 805732 max 805732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805732 Ave neighs/atom = 201.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.557651514909, Press = -13.8927907579253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13823.106 -13823.106 -13984.705 -13984.705 312.62459 312.62459 48630.646 48630.646 -1639.8201 -1639.8201 13000 -13823.72 -13823.72 -13985.687 -13985.687 313.33609 313.33609 48547.909 48547.909 374.97388 374.97388 Loop time of 42.6636 on 1 procs for 1000 steps with 4000 atoms Performance: 2.025 ns/day, 11.851 hours/ns, 23.439 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.183 | 42.183 | 42.183 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073157 | 0.073157 | 0.073157 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3657 | 0.3657 | 0.3657 | 0.0 | 0.86 Other | | 0.04148 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805068 ave 805068 max 805068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805068 Ave neighs/atom = 201.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.582469501276, Press = -9.2601455822409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13823.72 -13823.72 -13985.687 -13985.687 313.33609 313.33609 48547.909 48547.909 374.97388 374.97388 14000 -13825.498 -13825.498 -13985.354 -13985.354 309.25206 309.25206 48522.342 48522.342 1363.9798 1363.9798 Loop time of 44.8321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.927 ns/day, 12.453 hours/ns, 22.305 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.222 | 44.222 | 44.222 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093313 | 0.093313 | 0.093313 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47565 | 0.47565 | 0.47565 | 0.0 | 1.06 Other | | 0.04155 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805826 ave 805826 max 805826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805826 Ave neighs/atom = 201.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.641261710818, Press = -5.91777487410557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13825.498 -13825.498 -13985.354 -13985.354 309.25206 309.25206 48522.342 48522.342 1363.9798 1363.9798 15000 -13822.587 -13822.587 -13983.894 -13983.894 312.05827 312.05827 48551.003 48551.003 676.84209 676.84209 Loop time of 40.3214 on 1 procs for 1000 steps with 4000 atoms Performance: 2.143 ns/day, 11.200 hours/ns, 24.801 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.559 | 39.559 | 39.559 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16376 | 0.16376 | 0.16376 | 0.0 | 0.41 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.47656 | 0.47656 | 0.47656 | 0.0 | 1.18 Other | | 0.1218 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806492 ave 806492 max 806492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806492 Ave neighs/atom = 201.623 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.780912718821, Press = 0.0973311187047778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13822.587 -13822.587 -13983.894 -13983.894 312.05827 312.05827 48551.003 48551.003 676.84209 676.84209 16000 -13822.283 -13822.283 -13984.327 -13984.327 313.48587 313.48587 48549.607 48549.607 826.65785 826.65785 Loop time of 40.5646 on 1 procs for 1000 steps with 4000 atoms Performance: 2.130 ns/day, 11.268 hours/ns, 24.652 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.922 | 39.922 | 39.922 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09366 | 0.09366 | 0.09366 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.50656 | 0.50656 | 0.50656 | 0.0 | 1.25 Other | | 0.04185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805742 ave 805742 max 805742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805742 Ave neighs/atom = 201.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.867298782441, Press = 1.4174267434878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13822.283 -13822.283 -13984.327 -13984.327 313.48587 313.48587 48549.607 48549.607 826.65785 826.65785 17000 -13824.926 -13824.926 -13985.953 -13985.953 311.51797 311.51797 48533.304 48533.304 996.38084 996.38084 Loop time of 38.8252 on 1 procs for 1000 steps with 4000 atoms Performance: 2.225 ns/day, 10.785 hours/ns, 25.756 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.141 | 38.141 | 38.141 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23366 | 0.23366 | 0.23366 | 0.0 | 0.60 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40721 | 0.40721 | 0.40721 | 0.0 | 1.05 Other | | 0.04332 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806066 ave 806066 max 806066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806066 Ave neighs/atom = 201.517 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.83414062502, Press = 0.0185506256609168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13824.926 -13824.926 -13985.953 -13985.953 311.51797 311.51797 48533.304 48533.304 996.38084 996.38084 18000 -13823.479 -13823.479 -13987.108 -13987.108 316.55091 316.55091 48565.991 48565.991 -51.893247 -51.893247 Loop time of 37.3083 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.363 hours/ns, 26.804 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.756 | 36.756 | 36.756 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15334 | 0.15334 | 0.15334 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36575 | 0.36575 | 0.36575 | 0.0 | 0.98 Other | | 0.03369 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806164 ave 806164 max 806164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806164 Ave neighs/atom = 201.541 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.860833934289, Press = -3.78275399896401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13823.479 -13823.479 -13987.108 -13987.108 316.55091 316.55091 48565.991 48565.991 -51.893247 -51.893247 19000 -13827.068 -13827.068 -13988.329 -13988.329 311.97018 311.97018 48473.591 48473.591 2416.8533 2416.8533 Loop time of 34.0906 on 1 procs for 1000 steps with 4000 atoms Performance: 2.534 ns/day, 9.470 hours/ns, 29.334 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.589 | 33.589 | 33.589 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052831 | 0.052831 | 0.052831 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40703 | 0.40703 | 0.40703 | 0.0 | 1.19 Other | | 0.04152 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805710 ave 805710 max 805710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805710 Ave neighs/atom = 201.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.833732060377, Press = 0.346059623848175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13827.068 -13827.068 -13988.329 -13988.329 311.97018 311.97018 48473.591 48473.591 2416.8533 2416.8533 20000 -13825.456 -13825.456 -13988.78 -13988.78 315.96284 315.96284 48519.353 48519.353 860.80785 860.80785 Loop time of 32.6162 on 1 procs for 1000 steps with 4000 atoms Performance: 2.649 ns/day, 9.060 hours/ns, 30.660 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.174 | 32.174 | 32.174 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11351 | 0.11351 | 0.11351 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28708 | 0.28708 | 0.28708 | 0.0 | 0.88 Other | | 0.04177 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806440 ave 806440 max 806440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806440 Ave neighs/atom = 201.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.873590369529, Press = 1.06964081397785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13825.456 -13825.456 -13988.78 -13988.78 315.96284 315.96284 48519.353 48519.353 860.80785 860.80785 21000 -13822.878 -13822.878 -13987.419 -13987.419 318.31452 318.31452 48559.047 48559.047 51.649255 51.649255 Loop time of 30.2644 on 1 procs for 1000 steps with 4000 atoms Performance: 2.855 ns/day, 8.407 hours/ns, 33.042 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.623 | 29.623 | 29.623 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15357 | 0.15357 | 0.15357 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46674 | 0.46674 | 0.46674 | 0.0 | 1.54 Other | | 0.0215 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806060 ave 806060 max 806060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806060 Ave neighs/atom = 201.515 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.769874050391, Press = -1.47179818472151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13822.878 -13822.878 -13987.419 -13987.419 318.31452 318.31452 48559.047 48559.047 51.649255 51.649255 22000 -13828.043 -13828.043 -13988.157 -13988.157 309.7511 309.7511 48500.464 48500.464 1449.4564 1449.4564 Loop time of 28.7511 on 1 procs for 1000 steps with 4000 atoms Performance: 3.005 ns/day, 7.986 hours/ns, 34.781 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.41 | 28.41 | 28.41 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053581 | 0.053581 | 0.053581 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24604 | 0.24604 | 0.24604 | 0.0 | 0.86 Other | | 0.04134 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805710 ave 805710 max 805710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805710 Ave neighs/atom = 201.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.754891079887, Press = 1.80711817029594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13828.043 -13828.043 -13988.157 -13988.157 309.7511 309.7511 48500.464 48500.464 1449.4564 1449.4564 23000 -13821.69 -13821.69 -13985.23 -13985.23 316.38031 316.38031 48606.739 48606.739 -775.90862 -775.90862 Loop time of 27.7002 on 1 procs for 1000 steps with 4000 atoms Performance: 3.119 ns/day, 7.694 hours/ns, 36.101 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.339 | 27.339 | 27.339 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073131 | 0.073131 | 0.073131 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24661 | 0.24661 | 0.24661 | 0.0 | 0.89 Other | | 0.04172 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806596 ave 806596 max 806596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806596 Ave neighs/atom = 201.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.741395512064, Press = -1.79936496282864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13821.69 -13821.69 -13985.23 -13985.23 316.38031 316.38031 48606.739 48606.739 -775.90862 -775.90862 24000 -13828.02 -13828.02 -13989.592 -13989.592 312.57155 312.57155 48562.204 48562.204 -468.9718 -468.9718 Loop time of 26.9048 on 1 procs for 1000 steps with 4000 atoms Performance: 3.211 ns/day, 7.474 hours/ns, 37.168 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.624 | 26.624 | 26.624 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053365 | 0.053365 | 0.053365 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20608 | 0.20608 | 0.20608 | 0.0 | 0.77 Other | | 0.0215 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805426 ave 805426 max 805426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805426 Ave neighs/atom = 201.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.761314426117, Press = -0.499334966921621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13828.02 -13828.02 -13989.592 -13989.592 312.57155 312.57155 48562.204 48562.204 -468.9718 -468.9718 25000 -13823.969 -13823.969 -13985.057 -13985.057 311.63606 311.63606 48503.781 48503.781 1535.8598 1535.8598 Loop time of 31.2067 on 1 procs for 1000 steps with 4000 atoms Performance: 2.769 ns/day, 8.669 hours/ns, 32.044 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.712 | 30.712 | 30.712 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12195 | 0.12195 | 0.12195 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31179 | 0.31179 | 0.31179 | 0.0 | 1.00 Other | | 0.0612 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805694 ave 805694 max 805694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805694 Ave neighs/atom = 201.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.776167300713, Press = 1.02445450442578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13823.969 -13823.969 -13985.057 -13985.057 311.63606 311.63606 48503.781 48503.781 1535.8598 1535.8598 26000 -13822.173 -13822.173 -13985.095 -13985.095 315.1825 315.1825 48606.685 48606.685 -962.86289 -962.86289 Loop time of 32.0638 on 1 procs for 1000 steps with 4000 atoms Performance: 2.695 ns/day, 8.907 hours/ns, 31.188 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.685 | 31.685 | 31.685 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092356 | 0.092356 | 0.092356 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22235 | 0.22235 | 0.22235 | 0.0 | 0.69 Other | | 0.06423 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806310 ave 806310 max 806310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806310 Ave neighs/atom = 201.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.733545090309, Press = -1.54680700954639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13822.173 -13822.173 -13985.095 -13985.095 315.1825 315.1825 48606.685 48606.685 -962.86289 -962.86289 27000 -13821.883 -13821.883 -13986.573 -13986.573 318.60378 318.60378 48583.026 48583.026 -363.78873 -363.78873 Loop time of 32.2577 on 1 procs for 1000 steps with 4000 atoms Performance: 2.678 ns/day, 8.960 hours/ns, 31.000 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.852 | 31.852 | 31.852 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26326 | 0.26326 | 0.26326 | 0.0 | 0.82 Other | | 0.02149 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805442 ave 805442 max 805442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805442 Ave neighs/atom = 201.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.764489608653, Press = -3.15441006403368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13821.883 -13821.883 -13986.573 -13986.573 318.60378 318.60378 48583.026 48583.026 -363.78873 -363.78873 28000 -13826.738 -13826.738 -13988.044 -13988.044 312.05628 312.05628 48502.939 48502.939 1486.3545 1486.3545 Loop time of 32.2065 on 1 procs for 1000 steps with 4000 atoms Performance: 2.683 ns/day, 8.946 hours/ns, 31.050 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.74 | 31.74 | 31.74 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052494 | 0.052494 | 0.052494 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35313 | 0.35313 | 0.35313 | 0.0 | 1.10 Other | | 0.06112 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805602 ave 805602 max 805602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805602 Ave neighs/atom = 201.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.768593656449, Press = 0.066125416414455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13826.738 -13826.738 -13988.044 -13988.044 312.05628 312.05628 48502.939 48502.939 1486.3545 1486.3545 29000 -13821.899 -13821.899 -13986.341 -13986.341 318.12449 318.12449 48567.383 48567.383 122.68689 122.68689 Loop time of 32.1068 on 1 procs for 1000 steps with 4000 atoms Performance: 2.691 ns/day, 8.919 hours/ns, 31.146 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.732 | 31.732 | 31.732 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092017 | 0.092017 | 0.092017 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24125 | 0.24125 | 0.24125 | 0.0 | 0.75 Other | | 0.04103 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806540 ave 806540 max 806540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806540 Ave neighs/atom = 201.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.847453138161, Press = -1.37936294971669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13821.899 -13821.899 -13986.341 -13986.341 318.12449 318.12449 48567.383 48567.383 122.68689 122.68689 30000 -13831.639 -13831.639 -13990.495 -13990.495 307.31886 307.31886 48552.081 48552.081 -433.12246 -433.12246 Loop time of 30.0592 on 1 procs for 1000 steps with 4000 atoms Performance: 2.874 ns/day, 8.350 hours/ns, 33.268 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.615 | 29.615 | 29.615 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091809 | 0.091809 | 0.091809 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33112 | 0.33112 | 0.33112 | 0.0 | 1.10 Other | | 0.02107 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805772 ave 805772 max 805772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805772 Ave neighs/atom = 201.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.870468596766, Press = 0.98921047936002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13831.639 -13831.639 -13990.495 -13990.495 307.31886 307.31886 48552.081 48552.081 -433.12246 -433.12246 31000 -13823.086 -13823.086 -13984.421 -13984.421 312.11325 312.11325 48561.999 48561.999 500.61185 500.61185 Loop time of 25.7093 on 1 procs for 1000 steps with 4000 atoms Performance: 3.361 ns/day, 7.141 hours/ns, 38.896 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.348 | 25.348 | 25.348 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092535 | 0.092535 | 0.092535 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.247 | 0.247 | 0.247 | 0.0 | 0.96 Other | | 0.02151 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805716 ave 805716 max 805716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805716 Ave neighs/atom = 201.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.819248673877, Press = 0.303130868321627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13823.086 -13823.086 -13984.421 -13984.421 312.11325 312.11325 48561.999 48561.999 500.61185 500.61185 32000 -13824.37 -13824.37 -13984.26 -13984.26 309.31774 309.31774 48589.543 48589.543 -475.6271 -475.6271 Loop time of 27.8283 on 1 procs for 1000 steps with 4000 atoms Performance: 3.105 ns/day, 7.730 hours/ns, 35.935 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.373 | 27.373 | 27.373 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15251 | 0.15251 | 0.15251 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28168 | 0.28168 | 0.28168 | 0.0 | 1.01 Other | | 0.02112 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806020 ave 806020 max 806020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806020 Ave neighs/atom = 201.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.823077737789, Press = -0.0195324289009207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13824.37 -13824.37 -13984.26 -13984.26 309.31774 309.31774 48589.543 48589.543 -475.6271 -475.6271 33000 -13822.641 -13822.641 -13983.587 -13983.587 311.36073 311.36073 48646.57 48646.57 -1652.904 -1652.904 Loop time of 25.5168 on 1 procs for 1000 steps with 4000 atoms Performance: 3.386 ns/day, 7.088 hours/ns, 39.190 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.011 | 25.011 | 25.011 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10188 | 0.10188 | 0.10188 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32265 | 0.32265 | 0.32265 | 0.0 | 1.26 Other | | 0.08138 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805740 ave 805740 max 805740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805740 Ave neighs/atom = 201.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.818523864546, Press = -1.58841718302882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13822.641 -13822.641 -13983.587 -13983.587 311.36073 311.36073 48646.57 48646.57 -1652.904 -1652.904 34000 -13828.833 -13828.833 -13989.636 -13989.636 311.08398 311.08398 48585.731 48585.731 -1059.2059 -1059.2059 Loop time of 28.7096 on 1 procs for 1000 steps with 4000 atoms Performance: 3.009 ns/day, 7.975 hours/ns, 34.832 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.234 | 28.234 | 28.234 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19214 | 0.19214 | 0.19214 | 0.0 | 0.67 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24203 | 0.24203 | 0.24203 | 0.0 | 0.84 Other | | 0.04125 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805004 ave 805004 max 805004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805004 Ave neighs/atom = 201.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.792233730156, Press = -2.74644917584964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13828.833 -13828.833 -13989.636 -13989.636 311.08398 311.08398 48585.731 48585.731 -1059.2059 -1059.2059 35000 -13826.384 -13826.384 -13985.59 -13985.59 307.99491 307.99491 48550.268 48550.268 571.57075 571.57075 Loop time of 31.7458 on 1 procs for 1000 steps with 4000 atoms Performance: 2.722 ns/day, 8.818 hours/ns, 31.500 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.172 | 31.172 | 31.172 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13161 | 0.13161 | 0.13161 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42097 | 0.42097 | 0.42097 | 0.0 | 1.33 Other | | 0.02093 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805412 ave 805412 max 805412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805412 Ave neighs/atom = 201.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.813171291393, Press = 0.484483291559191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13826.384 -13826.384 -13985.59 -13985.59 307.99491 307.99491 48550.268 48550.268 571.57075 571.57075 36000 -13820.621 -13820.621 -13982.639 -13982.639 313.43545 313.43545 48620.176 48620.176 -882.72035 -882.72035 Loop time of 31.9668 on 1 procs for 1000 steps with 4000 atoms Performance: 2.703 ns/day, 8.880 hours/ns, 31.282 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.552 | 31.552 | 31.552 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13188 | 0.13188 | 0.13188 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26216 | 0.26216 | 0.26216 | 0.0 | 0.82 Other | | 0.02093 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805818 ave 805818 max 805818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805818 Ave neighs/atom = 201.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.844423787552, Press = 0.647159539097603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13820.621 -13820.621 -13982.639 -13982.639 313.43545 313.43545 48620.176 48620.176 -882.72035 -882.72035 37000 -13824.831 -13824.831 -13989.86 -13989.86 319.26016 319.26016 48508.594 48508.594 824.9064 824.9064 Loop time of 31.7281 on 1 procs for 1000 steps with 4000 atoms Performance: 2.723 ns/day, 8.813 hours/ns, 31.518 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.312 | 31.312 | 31.312 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15182 | 0.15182 | 0.15182 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22308 | 0.22308 | 0.22308 | 0.0 | 0.70 Other | | 0.04115 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805302 ave 805302 max 805302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805302 Ave neighs/atom = 201.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902909431559, Press = 0.109565252214315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13824.831 -13824.831 -13989.86 -13989.86 319.26016 319.26016 48508.594 48508.594 824.9064 824.9064 38000 -13826.496 -13826.496 -13987.279 -13987.279 311.04656 311.04656 48591.006 48591.006 -877.29294 -877.29294 Loop time of 31.7332 on 1 procs for 1000 steps with 4000 atoms Performance: 2.723 ns/day, 8.815 hours/ns, 31.513 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.34 | 31.34 | 31.34 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071233 | 0.071233 | 0.071233 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28117 | 0.28117 | 0.28117 | 0.0 | 0.89 Other | | 0.04085 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806270 ave 806270 max 806270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806270 Ave neighs/atom = 201.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.874421798377, Press = 1.15534212030165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13826.496 -13826.496 -13987.279 -13987.279 311.04656 311.04656 48591.006 48591.006 -877.29294 -877.29294 39000 -13828.288 -13828.288 -13987.383 -13987.383 307.77839 307.77839 48532.883 48532.883 744.86466 744.86466 Loop time of 31.9071 on 1 procs for 1000 steps with 4000 atoms Performance: 2.708 ns/day, 8.863 hours/ns, 31.341 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.49 | 31.49 | 31.49 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091603 | 0.091603 | 0.091603 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30403 | 0.30403 | 0.30403 | 0.0 | 0.95 Other | | 0.02105 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805454 ave 805454 max 805454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805454 Ave neighs/atom = 201.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.866634277937, Press = -1.74736490384532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13828.288 -13828.288 -13987.383 -13987.383 307.77839 307.77839 48532.883 48532.883 744.86466 744.86466 40000 -13827.871 -13827.871 -13986.401 -13986.401 306.68831 306.68831 48606.653 48606.653 -1112.6995 -1112.6995 Loop time of 31.7424 on 1 procs for 1000 steps with 4000 atoms Performance: 2.722 ns/day, 8.817 hours/ns, 31.504 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.309 | 31.309 | 31.309 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071635 | 0.071635 | 0.071635 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34111 | 0.34111 | 0.34111 | 0.0 | 1.07 Other | | 0.02101 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806182 ave 806182 max 806182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806182 Ave neighs/atom = 201.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.814954218964, Press = 0.136030595071557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13827.871 -13827.871 -13986.401 -13986.401 306.68831 306.68831 48606.653 48606.653 -1112.6995 -1112.6995 41000 -13826.772 -13826.772 -13985.667 -13985.667 307.39237 307.39237 48582.354 48582.354 -447.0375 -447.0375 Loop time of 31.5664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.737 ns/day, 8.768 hours/ns, 31.679 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.093 | 31.093 | 31.093 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051419 | 0.051419 | 0.051419 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38072 | 0.38072 | 0.38072 | 0.0 | 1.21 Other | | 0.04102 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805288 ave 805288 max 805288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805288 Ave neighs/atom = 201.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.849343009295, Press = 1.26383574301801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13826.772 -13826.772 -13985.667 -13985.667 307.39237 307.39237 48582.354 48582.354 -447.0375 -447.0375 42000 -13822.607 -13822.607 -13985.714 -13985.714 315.54136 315.54136 48642.894 48642.894 -2135.1744 -2135.1744 Loop time of 31.362 on 1 procs for 1000 steps with 4000 atoms Performance: 2.755 ns/day, 8.712 hours/ns, 31.886 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.93 | 30.93 | 30.93 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23964 | 0.23964 | 0.23964 | 0.0 | 0.76 Other | | 0.04074 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805652 ave 805652 max 805652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805652 Ave neighs/atom = 201.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.877177376439, Press = -0.0263510849071715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13822.607 -13822.607 -13985.714 -13985.714 315.54136 315.54136 48642.894 48642.894 -2135.1744 -2135.1744 43000 -13827.012 -13827.012 -13987.768 -13987.768 310.99273 310.99273 48594.511 48594.511 -906.99492 -906.99492 Loop time of 31.5961 on 1 procs for 1000 steps with 4000 atoms Performance: 2.735 ns/day, 8.777 hours/ns, 31.649 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.179 | 31.179 | 31.179 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071623 | 0.071623 | 0.071623 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.30424 | 0.30424 | 0.30424 | 0.0 | 0.96 Other | | 0.0412 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804754 ave 804754 max 804754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804754 Ave neighs/atom = 201.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.917028206147, Press = -1.89264698258654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13827.012 -13827.012 -13987.768 -13987.768 310.99273 310.99273 48594.511 48594.511 -906.99492 -906.99492 44000 -13817.729 -13817.729 -13984.756 -13984.756 323.12628 323.12628 48614.618 48614.618 -757.40351 -757.40351 Loop time of 31.7459 on 1 procs for 1000 steps with 4000 atoms Performance: 2.722 ns/day, 8.818 hours/ns, 31.500 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.392 | 31.392 | 31.392 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051231 | 0.051231 | 0.051231 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28188 | 0.28188 | 0.28188 | 0.0 | 0.89 Other | | 0.02102 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805614 ave 805614 max 805614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805614 Ave neighs/atom = 201.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.947653182518, Press = -0.467096851450741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13817.729 -13817.729 -13984.756 -13984.756 323.12628 323.12628 48614.618 48614.618 -757.40351 -757.40351 45000 -13826.918 -13826.918 -13987.663 -13987.663 310.97138 310.97138 48569.064 48569.064 -433.19626 -433.19626 Loop time of 31.5138 on 1 procs for 1000 steps with 4000 atoms Performance: 2.742 ns/day, 8.754 hours/ns, 31.732 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.064 | 31.064 | 31.064 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11061 | 0.11061 | 0.11061 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27841 | 0.27841 | 0.27841 | 0.0 | 0.88 Other | | 0.06078 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805152 ave 805152 max 805152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805152 Ave neighs/atom = 201.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.971585261055, Press = -1.8278920680775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13826.918 -13826.918 -13987.663 -13987.663 310.97138 310.97138 48569.064 48569.064 -433.19626 -433.19626 46000 -13823.79 -13823.79 -13985.949 -13985.949 313.70795 313.70795 48561.778 48561.778 330.45952 330.45952 Loop time of 31.4819 on 1 procs for 1000 steps with 4000 atoms Performance: 2.744 ns/day, 8.745 hours/ns, 31.764 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.03 | 31.03 | 31.03 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11126 | 0.11126 | 0.11126 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27952 | 0.27952 | 0.27952 | 0.0 | 0.89 Other | | 0.06105 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805560 ave 805560 max 805560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805560 Ave neighs/atom = 201.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.968477167665, Press = -1.1428246954236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13823.79 -13823.79 -13985.949 -13985.949 313.70795 313.70795 48561.778 48561.778 330.45952 330.45952 47000 -13825.788 -13825.788 -13989.3 -13989.3 316.32531 316.32531 48483.956 48483.956 1721.4106 1721.4106 Loop time of 29.6734 on 1 procs for 1000 steps with 4000 atoms Performance: 2.912 ns/day, 8.243 hours/ns, 33.700 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.301 | 29.301 | 29.301 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090989 | 0.090989 | 0.090989 | 0.0 | 0.31 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.26014 | 0.26014 | 0.26014 | 0.0 | 0.88 Other | | 0.02095 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805928 ave 805928 max 805928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805928 Ave neighs/atom = 201.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 48563.9838601043 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0