# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.850997872650624*${_u_distance} variable latticeconst_converted equal 2.850997872650624*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85099787265062 Lattice spacing in x,y,z = 2.851 2.851 2.851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.51 28.51 28.51) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000301123 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_652425777808_000-files/b'Fe3C_library_Liyanage_2014.meam' Fe C ./SM_652425777808_000-files/b'Fe3C_Liyanage_2014.meam' Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.4491764686 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4491764686/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4491764686/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4491764686/(1*1*${_u_distance}) variable V0_metal equal 23173.4491764686/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.4491764686*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.4491764686 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8473.9162 -8473.9162 -8559.9991 -8559.9991 333.15 333.15 23173.449 23173.449 3967.7577 3967.7577 1000 -8395.2718 -8395.2718 -8482.7471 -8482.7471 338.53851 338.53851 23511.046 23511.046 -424.78779 -424.78779 Loop time of 107.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.794 hours/ns, 9.323 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.76 | 106.76 | 106.76 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027938 | 0.027938 | 0.027938 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.45831 | 0.45831 | 0.45831 | 0.0 | 0.43 Other | | 0.01278 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8395.2718 -8395.2718 -8482.7471 -8482.7471 338.53851 338.53851 23511.046 23511.046 -424.78779 -424.78779 2000 -8388.915 -8388.915 -8477.212 -8477.212 341.71825 341.71825 23542.111 23542.111 -1179.6455 -1179.6455 Loop time of 103.584 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.773 hours/ns, 9.654 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.01 | 103.01 | 103.01 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087675 | 0.087675 | 0.087675 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.41868 | 0.41868 | 0.41868 | 0.0 | 0.40 Other | | 0.0721 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107414 ave 107414 max 107414 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214828 ave 214828 max 214828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214828 Ave neighs/atom = 107.414 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8388.915 -8388.915 -8477.212 -8477.212 341.71825 341.71825 23542.111 23542.111 -1179.6455 -1179.6455 3000 -8395.9748 -8395.9748 -8478.4693 -8478.4693 319.26203 319.26203 23521.585 23521.585 -274.47583 -274.47583 Loop time of 100.865 on 1 procs for 1000 steps with 2000 atoms Performance: 0.857 ns/day, 28.018 hours/ns, 9.914 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.32 | 100.32 | 100.32 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14688 | 0.14688 | 0.14688 | 0.0 | 0.15 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.32729 | 0.32729 | 0.32729 | 0.0 | 0.32 Other | | 0.07207 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107002 ave 107002 max 107002 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214004 ave 214004 max 214004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214004 Ave neighs/atom = 107.002 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8395.9748 -8395.9748 -8478.4693 -8478.4693 319.26203 319.26203 23521.585 23521.585 -274.47583 -274.47583 4000 -8390.427 -8390.427 -8476.0716 -8476.0716 331.45324 331.45324 23530.265 23530.265 39.653311 39.653311 Loop time of 99.9139 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.754 hours/ns, 10.009 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.429 | 99.429 | 99.429 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086118 | 0.086118 | 0.086118 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.38703 | 0.38703 | 0.38703 | 0.0 | 0.39 Other | | 0.01187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107176 ave 107176 max 107176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214352 ave 214352 max 214352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214352 Ave neighs/atom = 107.176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8390.427 -8390.427 -8476.0716 -8476.0716 331.45324 331.45324 23530.265 23530.265 39.653311 39.653311 5000 -8392.2557 -8392.2557 -8479.8489 -8479.8489 338.99441 338.99441 23520.532 23520.532 -86.971705 -86.971705 Loop time of 100.17 on 1 procs for 1000 steps with 2000 atoms Performance: 0.863 ns/day, 27.825 hours/ns, 9.983 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.664 | 99.664 | 99.664 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17649 | 0.17649 | 0.17649 | 0.0 | 0.18 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.28782 | 0.28782 | 0.28782 | 0.0 | 0.29 Other | | 0.04185 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107051 ave 107051 max 107051 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214102 ave 214102 max 214102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214102 Ave neighs/atom = 107.051 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 328.701612586481, Press = 581.835024210242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8392.2557 -8392.2557 -8479.8489 -8479.8489 338.99441 338.99441 23520.532 23520.532 -86.971705 -86.971705 6000 -8394.1093 -8394.1093 -8477.7545 -8477.7545 323.71539 323.71539 23493.331 23493.331 2266.2151 2266.2151 Loop time of 100.499 on 1 procs for 1000 steps with 2000 atoms Performance: 0.860 ns/day, 27.916 hours/ns, 9.950 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.869 | 99.869 | 99.869 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23689 | 0.23689 | 0.23689 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35092 | 0.35092 | 0.35092 | 0.0 | 0.35 Other | | 0.04204 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107418 ave 107418 max 107418 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214836 ave 214836 max 214836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214836 Ave neighs/atom = 107.418 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.513652368891, Press = 52.372584588229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8394.1093 -8394.1093 -8477.7545 -8477.7545 323.71539 323.71539 23493.331 23493.331 2266.2151 2266.2151 7000 -8391.9761 -8391.9761 -8479.2955 -8479.2955 337.93512 337.93512 23476.198 23476.198 3590.6484 3590.6484 Loop time of 100.145 on 1 procs for 1000 steps with 2000 atoms Performance: 0.863 ns/day, 27.818 hours/ns, 9.986 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.826 | 99.826 | 99.826 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056263 | 0.056263 | 0.056263 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25053 | 0.25053 | 0.25053 | 0.0 | 0.25 Other | | 0.01162 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107480 ave 107480 max 107480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214960 ave 214960 max 214960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214960 Ave neighs/atom = 107.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.405906545617, Press = -11.0811879727903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8391.9761 -8391.9761 -8479.2955 -8479.2955 337.93512 337.93512 23476.198 23476.198 3590.6484 3590.6484 8000 -8396.761 -8396.761 -8481.1355 -8481.1355 326.53802 326.53802 23523.493 23523.493 -738.97079 -738.97079 Loop time of 99.4994 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.639 hours/ns, 10.050 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.012 | 99.012 | 99.012 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08604 | 0.08604 | 0.08604 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.38986 | 0.38986 | 0.38986 | 0.0 | 0.39 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107652 ave 107652 max 107652 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215304 ave 215304 max 215304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215304 Ave neighs/atom = 107.652 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.629096734718, Press = -21.2403861306459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8396.761 -8396.761 -8481.1355 -8481.1355 326.53802 326.53802 23523.493 23523.493 -738.97079 -738.97079 9000 -8391.702 -8391.702 -8475.8691 -8475.8691 325.73502 325.73502 23548.604 23548.604 -1291.7041 -1291.7041 Loop time of 95.1559 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.432 hours/ns, 10.509 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.474 | 94.474 | 94.474 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10623 | 0.10623 | 0.10623 | 0.0 | 0.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.56384 | 0.56384 | 0.56384 | 0.0 | 0.59 Other | | 0.01184 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107409 ave 107409 max 107409 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214818 ave 214818 max 214818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214818 Ave neighs/atom = 107.409 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.322713727911, Press = 2.28632550625948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8391.702 -8391.702 -8475.8691 -8475.8691 325.73502 325.73502 23548.604 23548.604 -1291.7041 -1291.7041 10000 -8392.9896 -8392.9896 -8477.9615 -8477.9615 328.84993 328.84993 23524.536 23524.536 239.09015 239.09015 Loop time of 89.8729 on 1 procs for 1000 steps with 2000 atoms Performance: 0.961 ns/day, 24.965 hours/ns, 11.127 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.43 | 89.43 | 89.43 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10082 | 0.10082 | 0.10082 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3303 | 0.3303 | 0.3303 | 0.0 | 0.37 Other | | 0.01158 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107096 ave 107096 max 107096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214192 ave 214192 max 214192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214192 Ave neighs/atom = 107.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.597261276239, Press = 12.9673355470929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8392.9896 -8392.9896 -8477.9615 -8477.9615 328.84993 328.84993 23524.536 23524.536 239.09015 239.09015 11000 -8388.6274 -8388.6274 -8478.3183 -8478.3183 347.11287 347.11287 23533.494 23533.494 -415.64687 -415.64687 Loop time of 92.756 on 1 procs for 1000 steps with 2000 atoms Performance: 0.931 ns/day, 25.766 hours/ns, 10.781 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.167 | 92.167 | 92.167 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076364 | 0.076364 | 0.076364 | 0.0 | 0.08 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.41073 | 0.41073 | 0.41073 | 0.0 | 0.44 Other | | 0.1018 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107364 ave 107364 max 107364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214728 ave 214728 max 214728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214728 Ave neighs/atom = 107.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.967025617689, Press = 7.40502955001282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8388.6274 -8388.6274 -8478.3183 -8478.3183 347.11287 347.11287 23533.494 23533.494 -415.64687 -415.64687 12000 -8392.3014 -8392.3014 -8478.2551 -8478.2551 332.64963 332.64963 23490.747 23490.747 2447.8302 2447.8302 Loop time of 93.3495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.926 ns/day, 25.930 hours/ns, 10.712 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.859 | 92.859 | 92.859 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046533 | 0.046533 | 0.046533 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34162 | 0.34162 | 0.34162 | 0.0 | 0.37 Other | | 0.1019 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107286 ave 107286 max 107286 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214572 ave 214572 max 214572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214572 Ave neighs/atom = 107.286 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.334576199431, Press = 15.5218375087111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8392.3014 -8392.3014 -8478.2551 -8478.2551 332.64963 332.64963 23490.747 23490.747 2447.8302 2447.8302 13000 -8391.5017 -8391.5017 -8478.654 -8478.654 337.28819 337.28819 23475.02 23475.02 3624.2818 3624.2818 Loop time of 91.8139 on 1 procs for 1000 steps with 2000 atoms Performance: 0.941 ns/day, 25.504 hours/ns, 10.892 timesteps/s 27.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.529 | 91.529 | 91.529 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052988 | 0.052988 | 0.052988 | 0.0 | 0.06 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19047 | 0.19047 | 0.19047 | 0.0 | 0.21 Other | | 0.04174 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107496 ave 107496 max 107496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214992 ave 214992 max 214992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214992 Ave neighs/atom = 107.496 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.787318736943, Press = -2.1463238860593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8391.5017 -8391.5017 -8478.654 -8478.654 337.28819 337.28819 23475.02 23475.02 3624.2818 3624.2818 14000 -8392.4172 -8392.4172 -8478.307 -8478.307 332.40249 332.40249 23528.699 23528.699 -365.20982 -365.20982 Loop time of 87.1051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.992 ns/day, 24.196 hours/ns, 11.480 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.647 | 86.647 | 86.647 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16613 | 0.16613 | 0.16613 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28031 | 0.28031 | 0.28031 | 0.0 | 0.32 Other | | 0.01167 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107496 ave 107496 max 107496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214992 ave 214992 max 214992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214992 Ave neighs/atom = 107.496 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.50511038314, Press = -4.40027806060775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8392.4172 -8392.4172 -8478.307 -8478.307 332.40249 332.40249 23528.699 23528.699 -365.20982 -365.20982 15000 -8394.6234 -8394.6234 -8479.5803 -8479.5803 328.79193 328.79193 23542.571 23542.571 -1748.6807 -1748.6807 Loop time of 82.523 on 1 procs for 1000 steps with 2000 atoms Performance: 1.047 ns/day, 22.923 hours/ns, 12.118 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.195 | 82.195 | 82.195 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056074 | 0.056074 | 0.056074 | 0.0 | 0.07 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20996 | 0.20996 | 0.20996 | 0.0 | 0.25 Other | | 0.06171 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107203 ave 107203 max 107203 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214406 ave 214406 max 214406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214406 Ave neighs/atom = 107.203 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.422319667143, Press = 1.41390070855722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8394.6234 -8394.6234 -8479.5803 -8479.5803 328.79193 328.79193 23542.571 23542.571 -1748.6807 -1748.6807 16000 -8389.9486 -8389.9486 -8478.9067 -8478.9067 344.27701 344.27701 23543.463 23543.463 -1338.0136 -1338.0136 Loop time of 84.3596 on 1 procs for 1000 steps with 2000 atoms Performance: 1.024 ns/day, 23.433 hours/ns, 11.854 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.99 | 83.99 | 83.99 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12624 | 0.12624 | 0.12624 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20108 | 0.20108 | 0.20108 | 0.0 | 0.24 Other | | 0.04184 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107204 ave 107204 max 107204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214408 ave 214408 max 214408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214408 Ave neighs/atom = 107.204 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.359679710813, Press = 5.53253351338118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8389.9486 -8389.9486 -8478.9067 -8478.9067 344.27701 344.27701 23543.463 23543.463 -1338.0136 -1338.0136 17000 -8391.0245 -8391.0245 -8477.0159 -8477.0159 332.7956 332.7956 23499.969 23499.969 2218.0813 2218.0813 Loop time of 80.3669 on 1 procs for 1000 steps with 2000 atoms Performance: 1.075 ns/day, 22.324 hours/ns, 12.443 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.959 | 79.959 | 79.959 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066273 | 0.066273 | 0.066273 | 0.0 | 0.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29037 | 0.29037 | 0.29037 | 0.0 | 0.36 Other | | 0.05159 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107333 ave 107333 max 107333 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214666 ave 214666 max 214666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214666 Ave neighs/atom = 107.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.444093558339, Press = 5.93451748712652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8391.0245 -8391.0245 -8477.0159 -8477.0159 332.7956 332.7956 23499.969 23499.969 2218.0813 2218.0813 18000 -8392.088 -8392.088 -8479.179 -8479.179 337.05092 337.05092 23450.857 23450.857 5405.6618 5405.6618 Loop time of 75.4646 on 1 procs for 1000 steps with 2000 atoms Performance: 1.145 ns/day, 20.962 hours/ns, 13.251 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.077 | 75.077 | 75.077 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045891 | 0.045891 | 0.045891 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30999 | 0.30999 | 0.30999 | 0.0 | 0.41 Other | | 0.03172 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107402 ave 107402 max 107402 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214804 ave 214804 max 214804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214804 Ave neighs/atom = 107.402 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.514289556987, Press = -2.10050030127213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8392.088 -8392.088 -8479.179 -8479.179 337.05092 337.05092 23450.857 23450.857 5405.6618 5405.6618 19000 -8395.0544 -8395.0544 -8480.4907 -8480.4907 330.64749 330.64749 23516.342 23516.342 -25.866616 -25.866616 Loop time of 72.5849 on 1 procs for 1000 steps with 2000 atoms Performance: 1.190 ns/day, 20.162 hours/ns, 13.777 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.196 | 72.196 | 72.196 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066033 | 0.066033 | 0.066033 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29133 | 0.29133 | 0.29133 | 0.0 | 0.40 Other | | 0.03185 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107742 ave 107742 max 107742 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215484 ave 215484 max 215484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215484 Ave neighs/atom = 107.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.703934904801, Press = -2.18134426652205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8395.0544 -8395.0544 -8480.4907 -8480.4907 330.64749 330.64749 23516.342 23516.342 -25.866616 -25.866616 20000 -8395.0442 -8395.0442 -8479.6317 -8479.6317 327.36263 327.36263 23544.887 23544.887 -1979.2526 -1979.2526 Loop time of 69.7623 on 1 procs for 1000 steps with 2000 atoms Performance: 1.238 ns/day, 19.378 hours/ns, 14.334 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.444 | 69.444 | 69.444 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085866 | 0.085866 | 0.085866 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16059 | 0.16059 | 0.16059 | 0.0 | 0.23 Other | | 0.07176 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107407 ave 107407 max 107407 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214814 ave 214814 max 214814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214814 Ave neighs/atom = 107.407 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.660392239067, Press = 1.29422642212777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8395.0442 -8395.0442 -8479.6317 -8479.6317 327.36263 327.36263 23544.887 23544.887 -1979.2526 -1979.2526 21000 -8389.7191 -8389.7191 -8477.9748 -8477.9748 341.55872 341.55872 23543.512 23543.512 -1371.9472 -1371.9472 Loop time of 69.533 on 1 procs for 1000 steps with 2000 atoms Performance: 1.243 ns/day, 19.315 hours/ns, 14.382 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.175 | 69.175 | 69.175 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065941 | 0.065941 | 0.065941 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26053 | 0.26053 | 0.26053 | 0.0 | 0.37 Other | | 0.03174 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107240 ave 107240 max 107240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214480 ave 214480 max 214480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214480 Ave neighs/atom = 107.24 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.495352414389, Press = 4.79705262516186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8389.7191 -8389.7191 -8477.9748 -8477.9748 341.55872 341.55872 23543.512 23543.512 -1371.9472 -1371.9472 22000 -8395.6027 -8395.6027 -8479.9884 -8479.9884 326.58144 326.58144 23505.702 23505.702 977.54765 977.54765 Loop time of 66.6316 on 1 procs for 1000 steps with 2000 atoms Performance: 1.297 ns/day, 18.509 hours/ns, 15.008 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.215 | 66.215 | 66.215 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065868 | 0.065868 | 0.065868 | 0.0 | 0.10 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30019 | 0.30019 | 0.30019 | 0.0 | 0.45 Other | | 0.05 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107089 ave 107089 max 107089 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214178 ave 214178 max 214178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214178 Ave neighs/atom = 107.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.477986698651, Press = 5.84272955693579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8395.6027 -8395.6027 -8479.9884 -8479.9884 326.58144 326.58144 23505.702 23505.702 977.54765 977.54765 23000 -8390.4816 -8390.4816 -8477.7502 -8477.7502 337.73835 337.73835 23461.657 23461.657 5023.0938 5023.0938 Loop time of 64.974 on 1 procs for 1000 steps with 2000 atoms Performance: 1.330 ns/day, 18.048 hours/ns, 15.391 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.546 | 64.546 | 64.546 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065816 | 0.065816 | 0.065816 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29066 | 0.29066 | 0.29066 | 0.0 | 0.45 Other | | 0.07169 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107519 ave 107519 max 107519 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215038 ave 215038 max 215038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215038 Ave neighs/atom = 107.519 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.381461979521, Press = 3.84533054261808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8390.4816 -8390.4816 -8477.7502 -8477.7502 337.73835 337.73835 23461.657 23461.657 5023.0938 5023.0938 24000 -8396.0642 -8396.0642 -8480.8233 -8480.8233 328.02633 328.02633 23488.844 23488.844 2000.9306 2000.9306 Loop time of 63.372 on 1 procs for 1000 steps with 2000 atoms Performance: 1.363 ns/day, 17.603 hours/ns, 15.780 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.004 | 63.004 | 63.004 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045853 | 0.045853 | 0.045853 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31085 | 0.31085 | 0.31085 | 0.0 | 0.49 Other | | 0.01158 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107686 ave 107686 max 107686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215372 ave 215372 max 215372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215372 Ave neighs/atom = 107.686 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.320578948648, Press = -1.48371620335984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8396.0642 -8396.0642 -8480.8233 -8480.8233 328.02633 328.02633 23488.844 23488.844 2000.9306 2000.9306 25000 -8393.8516 -8393.8516 -8480.0186 -8480.0186 333.47485 333.47485 23533.535 23533.535 -1061.242 -1061.242 Loop time of 62.3057 on 1 procs for 1000 steps with 2000 atoms Performance: 1.387 ns/day, 17.307 hours/ns, 16.050 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.978 | 61.978 | 61.978 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045834 | 0.045834 | 0.045834 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27005 | 0.27005 | 0.27005 | 0.0 | 0.43 Other | | 0.01163 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107602 ave 107602 max 107602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215204 ave 215204 max 215204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215204 Ave neighs/atom = 107.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.366707771678, Press = -1.23185052315781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8393.8516 -8393.8516 -8480.0186 -8480.0186 333.47485 333.47485 23533.535 23533.535 -1061.242 -1061.242 26000 -8388.7189 -8388.7189 -8474.7823 -8474.7823 333.07414 333.07414 23553.457 23553.457 -1229.5853 -1229.5853 Loop time of 61.6497 on 1 procs for 1000 steps with 2000 atoms Performance: 1.401 ns/day, 17.125 hours/ns, 16.221 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.264 | 61.264 | 61.264 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045998 | 0.045998 | 0.045998 | 0.0 | 0.07 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.32733 | 0.32733 | 0.32733 | 0.0 | 0.53 Other | | 0.01187 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107391 ave 107391 max 107391 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214782 ave 214782 max 214782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214782 Ave neighs/atom = 107.391 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.472175469465, Press = 1.9559483599365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8388.7189 -8388.7189 -8474.7823 -8474.7823 333.07414 333.07414 23553.457 23553.457 -1229.5853 -1229.5853 27000 -8391.9861 -8391.9861 -8479.1168 -8479.1168 337.20466 337.20466 23518.995 23518.995 362.82352 362.82352 Loop time of 60.1859 on 1 procs for 1000 steps with 2000 atoms Performance: 1.436 ns/day, 16.718 hours/ns, 16.615 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.919 | 59.919 | 59.919 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025607 | 0.025607 | 0.025607 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20975 | 0.20975 | 0.20975 | 0.0 | 0.35 Other | | 0.03156 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107003 ave 107003 max 107003 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214006 ave 214006 max 214006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214006 Ave neighs/atom = 107.003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.564984254763, Press = 4.39913990790604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8391.9861 -8391.9861 -8479.1168 -8479.1168 337.20466 337.20466 23518.995 23518.995 362.82352 362.82352 28000 -8395.1352 -8395.1352 -8481.2044 -8481.2044 333.09671 333.09671 23432.503 23432.503 6378.9907 6378.9907 Loop time of 61.3689 on 1 procs for 1000 steps with 2000 atoms Performance: 1.408 ns/day, 17.047 hours/ns, 16.295 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.104 | 61.104 | 61.104 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045937 | 0.045937 | 0.045937 | 0.0 | 0.07 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18681 | 0.18681 | 0.18681 | 0.0 | 0.30 Other | | 0.03179 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107398 ave 107398 max 107398 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214796 ave 214796 max 214796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214796 Ave neighs/atom = 107.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.63298197555, Press = 3.26369510597184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8395.1352 -8395.1352 -8481.2044 -8481.2044 333.09671 333.09671 23432.503 23432.503 6378.9907 6378.9907 29000 -8391.9932 -8391.9932 -8477.9792 -8477.9792 332.77451 332.77451 23492.233 23492.233 2361.6077 2361.6077 Loop time of 62.0668 on 1 procs for 1000 steps with 2000 atoms Performance: 1.392 ns/day, 17.241 hours/ns, 16.112 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.82 | 61.82 | 61.82 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044348 | 0.044348 | 0.044348 | 0.0 | 0.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1705 | 0.1705 | 0.1705 | 0.0 | 0.27 Other | | 0.03168 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107910 ave 107910 max 107910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215820 ave 215820 max 215820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215820 Ave neighs/atom = 107.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.585704061537, Press = -1.93852713987117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8391.9932 -8391.9932 -8477.9792 -8477.9792 332.77451 332.77451 23492.233 23492.233 2361.6077 2361.6077 30000 -8392.903 -8392.903 -8479.4432 -8479.4432 334.9192 334.9192 23534.315 23534.315 -1282.0265 -1282.0265 Loop time of 61.5711 on 1 procs for 1000 steps with 2000 atoms Performance: 1.403 ns/day, 17.103 hours/ns, 16.241 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.288 | 61.288 | 61.288 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066489 | 0.066489 | 0.066489 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20463 | 0.20463 | 0.20463 | 0.0 | 0.33 Other | | 0.01152 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107301 ave 107301 max 107301 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214602 ave 214602 max 214602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214602 Ave neighs/atom = 107.301 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.544090147515, Press = 0.220868039334568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8392.903 -8392.903 -8479.4432 -8479.4432 334.9192 334.9192 23534.315 23534.315 -1282.0265 -1282.0265 31000 -8393.4426 -8393.4426 -8479.1322 -8479.1322 331.62795 331.62795 23540.287 23540.287 -1587.4194 -1587.4194 Loop time of 62.5206 on 1 procs for 1000 steps with 2000 atoms Performance: 1.382 ns/day, 17.367 hours/ns, 15.995 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.15 | 62.15 | 62.15 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087318 | 0.087318 | 0.087318 | 0.0 | 0.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25114 | 0.25114 | 0.25114 | 0.0 | 0.40 Other | | 0.03201 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107170 ave 107170 max 107170 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214340 ave 214340 max 214340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214340 Ave neighs/atom = 107.17 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.594033034264, Press = 1.58154218543804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8393.4426 -8393.4426 -8479.1322 -8479.1322 331.62795 331.62795 23540.287 23540.287 -1587.4194 -1587.4194 32000 -8385.0302 -8385.0302 -8474.4472 -8474.4472 346.05312 346.05312 23564.461 23564.461 -1956.7742 -1956.7742 Loop time of 60.5383 on 1 procs for 1000 steps with 2000 atoms Performance: 1.427 ns/day, 16.816 hours/ns, 16.518 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.229 | 60.229 | 60.229 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067114 | 0.067114 | 0.067114 | 0.0 | 0.11 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21046 | 0.21046 | 0.21046 | 0.0 | 0.35 Other | | 0.03171 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107312 ave 107312 max 107312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214624 ave 214624 max 214624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214624 Ave neighs/atom = 107.312 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.680040415179, Press = 2.47049797784188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8385.0302 -8385.0302 -8474.4472 -8474.4472 346.05312 346.05312 23564.461 23564.461 -1956.7742 -1956.7742 33000 -8393.7184 -8393.7184 -8478.6457 -8478.6457 328.67743 328.67743 23510.997 23510.997 752.15905 752.15905 Loop time of 51.9967 on 1 procs for 1000 steps with 2000 atoms Performance: 1.662 ns/day, 14.444 hours/ns, 19.232 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.73 | 51.73 | 51.73 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085659 | 0.085659 | 0.085659 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14977 | 0.14977 | 0.14977 | 0.0 | 0.29 Other | | 0.03154 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106948 ave 106948 max 106948 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213896 ave 213896 max 213896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213896 Ave neighs/atom = 106.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.784748446077, Press = 5.52475114846758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8393.7184 -8393.7184 -8478.6457 -8478.6457 328.67743 328.67743 23510.997 23510.997 752.15905 752.15905 34000 -8388.7297 -8388.7297 -8476.2267 -8476.2267 338.62265 338.62265 23477.818 23477.818 4252.9769 4252.9769 Loop time of 54.6769 on 1 procs for 1000 steps with 2000 atoms Performance: 1.580 ns/day, 15.188 hours/ns, 18.289 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.389 | 54.389 | 54.389 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045603 | 0.045603 | 0.045603 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19046 | 0.19046 | 0.19046 | 0.0 | 0.35 Other | | 0.05168 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107370 ave 107370 max 107370 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214740 ave 214740 max 214740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214740 Ave neighs/atom = 107.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.81694987665, Press = 3.40613170823087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8388.7297 -8388.7297 -8476.2267 -8476.2267 338.62265 338.62265 23477.818 23477.818 4252.9769 4252.9769 35000 -8395.1241 -8395.1241 -8477.9206 -8477.9206 320.43094 320.43094 23497.015 23497.015 1922.0404 1922.0404 Loop time of 53.2282 on 1 procs for 1000 steps with 2000 atoms Performance: 1.623 ns/day, 14.786 hours/ns, 18.787 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.951 | 52.951 | 52.951 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12631 | 0.12631 | 0.12631 | 0.0 | 0.24 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1395 | 0.1395 | 0.1395 | 0.0 | 0.26 Other | | 0.01168 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107509 ave 107509 max 107509 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215018 ave 215018 max 215018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215018 Ave neighs/atom = 107.509 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.837456283909, Press = 0.615597321714611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8395.1241 -8395.1241 -8477.9206 -8477.9206 320.43094 320.43094 23497.015 23497.015 1922.0404 1922.0404 36000 -8393.9012 -8393.9012 -8480.0217 -8480.0217 333.29519 333.29519 23532.634 23532.634 -1291.7312 -1291.7312 Loop time of 51.8648 on 1 procs for 1000 steps with 2000 atoms Performance: 1.666 ns/day, 14.407 hours/ns, 19.281 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.608 | 51.608 | 51.608 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055522 | 0.055522 | 0.055522 | 0.0 | 0.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18979 | 0.18979 | 0.18979 | 0.0 | 0.37 Other | | 0.01171 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107342 ave 107342 max 107342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214684 ave 214684 max 214684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214684 Ave neighs/atom = 107.342 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.871484696178, Press = 0.45518036326393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8393.9012 -8393.9012 -8480.0217 -8480.0217 333.29519 333.29519 23532.634 23532.634 -1291.7312 -1291.7312 37000 -8389.3815 -8389.3815 -8476.359 -8476.359 336.61215 336.61215 23557.008 23557.008 -2105.9594 -2105.9594 Loop time of 49.55 on 1 procs for 1000 steps with 2000 atoms Performance: 1.744 ns/day, 13.764 hours/ns, 20.182 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.181 | 49.181 | 49.181 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12607 | 0.12607 | 0.12607 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23069 | 0.23069 | 0.23069 | 0.0 | 0.47 Other | | 0.01174 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107155 ave 107155 max 107155 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214310 ave 214310 max 214310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214310 Ave neighs/atom = 107.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.894792203341, Press = 1.03480219452386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8389.3815 -8389.3815 -8476.359 -8476.359 336.61215 336.61215 23557.008 23557.008 -2105.9594 -2105.9594 38000 -8392.671 -8392.671 -8477.6252 -8477.6252 328.78173 328.78173 23537.93 23537.93 -1001.4643 -1001.4643 Loop time of 48.7062 on 1 procs for 1000 steps with 2000 atoms Performance: 1.774 ns/day, 13.529 hours/ns, 20.531 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.439 | 48.439 | 48.439 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025245 | 0.025245 | 0.025245 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21069 | 0.21069 | 0.21069 | 0.0 | 0.43 Other | | 0.03171 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106968 ave 106968 max 106968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213936 ave 213936 max 213936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213936 Ave neighs/atom = 106.968 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.973393154479, Press = 3.80965547912452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8392.671 -8392.671 -8477.6252 -8477.6252 328.78173 328.78173 23537.93 23537.93 -1001.4643 -1001.4643 39000 -8390.098 -8390.098 -8475.7683 -8475.7683 331.55295 331.55295 23479.417 23479.417 4061.1489 4061.1489 Loop time of 49.3437 on 1 procs for 1000 steps with 2000 atoms Performance: 1.751 ns/day, 13.707 hours/ns, 20.266 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.975 | 48.975 | 48.975 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066091 | 0.066091 | 0.066091 | 0.0 | 0.13 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21076 | 0.21076 | 0.21076 | 0.0 | 0.43 Other | | 0.09208 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107126 ave 107126 max 107126 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214252 ave 214252 max 214252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214252 Ave neighs/atom = 107.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.969587621057, Press = 3.53285084649793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8390.098 -8390.098 -8475.7683 -8475.7683 331.55295 331.55295 23479.417 23479.417 4061.1489 4061.1489 40000 -8396.5315 -8396.5315 -8481.2861 -8481.2861 328.0091 328.0091 23493.916 23493.916 1335.9657 1335.9657 Loop time of 49.1064 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.641 hours/ns, 20.364 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.898 | 48.898 | 48.898 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045828 | 0.045828 | 0.045828 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.31 Other | | 0.01169 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107485 ave 107485 max 107485 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214970 ave 214970 max 214970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214970 Ave neighs/atom = 107.485 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.905215256142, Press = 0.403334720947141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8396.5315 -8396.5315 -8481.2861 -8481.2861 328.0091 328.0091 23493.916 23493.916 1335.9657 1335.9657 41000 -8392.1292 -8392.1292 -8477.6709 -8477.6709 331.05522 331.05522 23536.163 23536.163 -775.53783 -775.53783 Loop time of 47.5973 on 1 procs for 1000 steps with 2000 atoms Performance: 1.815 ns/day, 13.221 hours/ns, 21.010 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.319 | 47.319 | 47.319 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065742 | 0.065742 | 0.065742 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17078 | 0.17078 | 0.17078 | 0.0 | 0.36 Other | | 0.04171 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107516 ave 107516 max 107516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215032 ave 215032 max 215032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215032 Ave neighs/atom = 107.516 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.879471490222, Press = 0.748203848203555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8392.1292 -8392.1292 -8477.6709 -8477.6709 331.05522 331.05522 23536.163 23536.163 -775.53783 -775.53783 42000 -8395.3732 -8395.3732 -8480.1137 -8480.1137 327.95428 327.95428 23535.447 23535.447 -1396.4211 -1396.4211 Loop time of 46.6245 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.951 hours/ns, 21.448 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.336 | 46.336 | 46.336 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045811 | 0.045811 | 0.045811 | 0.0 | 0.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23072 | 0.23072 | 0.23072 | 0.0 | 0.49 Other | | 0.0117 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107220 ave 107220 max 107220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214440 ave 214440 max 214440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214440 Ave neighs/atom = 107.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.809082381385, Press = 1.41365348031153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8395.3732 -8395.3732 -8480.1137 -8480.1137 327.95428 327.95428 23535.447 23535.447 -1396.4211 -1396.4211 43000 -8392.3106 -8392.3106 -8479.0844 -8479.0844 335.82342 335.82342 23523.228 23523.228 -145.19723 -145.19723 Loop time of 47.2225 on 1 procs for 1000 steps with 2000 atoms Performance: 1.830 ns/day, 13.117 hours/ns, 21.176 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.055 | 47.055 | 47.055 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025737 | 0.025737 | 0.025737 | 0.0 | 0.05 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13032 | 0.13032 | 0.13032 | 0.0 | 0.28 Other | | 0.01173 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107219 ave 107219 max 107219 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214438 ave 214438 max 214438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214438 Ave neighs/atom = 107.219 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.789850732884, Press = 1.84578723447516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8392.3106 -8392.3106 -8479.0844 -8479.0844 335.82342 335.82342 23523.228 23523.228 -145.19723 -145.19723 44000 -8390.7879 -8390.7879 -8479.043 -8479.043 341.55606 341.55606 23500.628 23500.628 1650.3439 1650.3439 Loop time of 42.1106 on 1 procs for 1000 steps with 2000 atoms Performance: 2.052 ns/day, 11.697 hours/ns, 23.747 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.853 | 41.853 | 41.853 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025211 | 0.025211 | 0.025211 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20088 | 0.20088 | 0.20088 | 0.0 | 0.48 Other | | 0.03149 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107303 ave 107303 max 107303 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214606 ave 214606 max 214606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214606 Ave neighs/atom = 107.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.742890358765, Press = 1.31976034797244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8390.7879 -8390.7879 -8479.043 -8479.043 341.55606 341.55606 23500.628 23500.628 1650.3439 1650.3439 45000 -8393.3578 -8393.3578 -8479.0093 -8479.0093 331.48027 331.48027 23508.454 23508.454 1055.3447 1055.3447 Loop time of 45.3802 on 1 procs for 1000 steps with 2000 atoms Performance: 1.904 ns/day, 12.606 hours/ns, 22.036 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.174 | 45.174 | 45.174 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025481 | 0.025481 | 0.025481 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16941 | 0.16941 | 0.16941 | 0.0 | 0.37 Other | | 0.01157 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107448 ave 107448 max 107448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214896 ave 214896 max 214896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214896 Ave neighs/atom = 107.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.782177914323, Press = -1.13994508669293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8393.3578 -8393.3578 -8479.0093 -8479.0093 331.48027 331.48027 23508.454 23508.454 1055.3447 1055.3447 46000 -8390.873 -8390.873 -8476.828 -8476.828 332.65481 332.65481 23553.727 23553.727 -1850.5923 -1850.5923 Loop time of 48.8525 on 1 procs for 1000 steps with 2000 atoms Performance: 1.769 ns/day, 13.570 hours/ns, 20.470 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.646 | 48.646 | 48.646 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045204 | 0.045204 | 0.045204 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14938 | 0.14938 | 0.14938 | 0.0 | 0.31 Other | | 0.01137 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107423 ave 107423 max 107423 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214846 ave 214846 max 214846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214846 Ave neighs/atom = 107.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.868411979931, Press = 0.0360764629543422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8390.873 -8390.873 -8476.828 -8476.828 332.65481 332.65481 23553.727 23553.727 -1850.5923 -1850.5923 47000 -8390.5636 -8390.5636 -8477.0485 -8477.0485 334.70559 334.70559 23553.251 23553.251 -1969.5269 -1969.5269 Loop time of 48.6218 on 1 procs for 1000 steps with 2000 atoms Performance: 1.777 ns/day, 13.506 hours/ns, 20.567 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.276 | 48.276 | 48.276 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045493 | 0.045493 | 0.045493 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26884 | 0.26884 | 0.26884 | 0.0 | 0.55 Other | | 0.03154 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107006 ave 107006 max 107006 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214012 ave 214012 max 214012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214012 Ave neighs/atom = 107.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.916838722573, Press = 1.28914389908358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8390.5636 -8390.5636 -8477.0485 -8477.0485 334.70559 334.70559 23553.251 23553.251 -1969.5269 -1969.5269 48000 -8394.2155 -8394.2155 -8479.6009 -8479.6009 330.45028 330.45028 23525.369 23525.369 -407.14587 -407.14587 Loop time of 48.7482 on 1 procs for 1000 steps with 2000 atoms Performance: 1.772 ns/day, 13.541 hours/ns, 20.514 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.481 | 48.481 | 48.481 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045467 | 0.045467 | 0.045467 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16994 | 0.16994 | 0.16994 | 0.0 | 0.35 Other | | 0.05147 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107017 ave 107017 max 107017 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214034 ave 214034 max 214034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214034 Ave neighs/atom = 107.017 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.92326367574, Press = 1.67304989188177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8394.2155 -8394.2155 -8479.6009 -8479.6009 330.45028 330.45028 23525.369 23525.369 -407.14587 -407.14587 49000 -8395.6254 -8395.6254 -8479.3373 -8479.3373 323.97374 323.97374 23509.381 23509.381 812.45257 812.45257 Loop time of 48.7331 on 1 procs for 1000 steps with 2000 atoms Performance: 1.773 ns/day, 13.537 hours/ns, 20.520 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.447 | 48.447 | 48.447 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065344 | 0.065344 | 0.065344 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18939 | 0.18939 | 0.18939 | 0.0 | 0.39 Other | | 0.03156 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107393 ave 107393 max 107393 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214786 ave 214786 max 214786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214786 Ave neighs/atom = 107.393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.933882710862, Press = 1.62565882262974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8395.6254 -8395.6254 -8479.3373 -8479.3373 323.97374 323.97374 23509.381 23509.381 812.45257 812.45257 50000 -8390.4114 -8390.4114 -8475.6595 -8475.6595 329.919 329.919 23516.222 23516.222 1306.3091 1306.3091 Loop time of 48.8905 on 1 procs for 1000 steps with 2000 atoms Performance: 1.767 ns/day, 13.581 hours/ns, 20.454 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.704 | 48.704 | 48.704 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025179 | 0.025179 | 0.025179 | 0.0 | 0.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.31 Other | | 0.01145 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107482 ave 107482 max 107482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214964 ave 214964 max 214964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214964 Ave neighs/atom = 107.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.887536857666, Press = 1.12811286066134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8390.4114 -8390.4114 -8475.6595 -8475.6595 329.919 329.919 23516.222 23516.222 1306.3091 1306.3091 51000 -8395.5432 -8395.5432 -8480.5615 -8480.5615 329.02955 329.02955 23511.466 23511.466 316.54535 316.54535 Loop time of 48.9315 on 1 procs for 1000 steps with 2000 atoms Performance: 1.766 ns/day, 13.592 hours/ns, 20.437 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.664 | 48.664 | 48.664 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065794 | 0.065794 | 0.065794 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17024 | 0.17024 | 0.17024 | 0.0 | 0.35 Other | | 0.03139 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107327 ave 107327 max 107327 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214654 ave 214654 max 214654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214654 Ave neighs/atom = 107.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.880237145481, Press = 0.145512054574499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8395.5432 -8395.5432 -8480.5615 -8480.5615 329.02955 329.02955 23511.466 23511.466 316.54535 316.54535 52000 -8391.9271 -8391.9271 -8475.4141 -8475.4141 323.1033 323.1033 23529.685 23529.685 299.37716 299.37716 Loop time of 48.8264 on 1 procs for 1000 steps with 2000 atoms Performance: 1.770 ns/day, 13.563 hours/ns, 20.481 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.59 | 48.59 | 48.59 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025004 | 0.025004 | 0.025004 | 0.0 | 0.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17944 | 0.17944 | 0.17944 | 0.0 | 0.37 Other | | 0.03155 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107437 ave 107437 max 107437 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214874 ave 214874 max 214874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214874 Ave neighs/atom = 107.437 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.820380014955, Press = 0.104245217889479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8391.9271 -8391.9271 -8475.4141 -8475.4141 323.1033 323.1033 23529.685 23529.685 299.37716 299.37716 53000 -8396.4486 -8396.4486 -8481.4434 -8481.4434 328.93888 328.93888 23546.581 23546.581 -2478.4022 -2478.4022 Loop time of 44.4267 on 1 procs for 1000 steps with 2000 atoms Performance: 1.945 ns/day, 12.341 hours/ns, 22.509 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.137 | 44.137 | 44.137 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06526 | 0.06526 | 0.06526 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.20939 | 0.20939 | 0.20939 | 0.0 | 0.47 Other | | 0.01553 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107101 ave 107101 max 107101 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214202 ave 214202 max 214202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214202 Ave neighs/atom = 107.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.79121134815, Press = 0.280136711612015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8396.4486 -8396.4486 -8481.4434 -8481.4434 328.93888 328.93888 23546.581 23546.581 -2478.4022 -2478.4022 54000 -8391.4434 -8391.4434 -8478.1665 -8478.1665 335.62738 335.62738 23561.391 23561.391 -2846.4648 -2846.4648 Loop time of 43.3454 on 1 procs for 1000 steps with 2000 atoms Performance: 1.993 ns/day, 12.040 hours/ns, 23.071 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.182 | 43.182 | 43.182 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025578 | 0.025578 | 0.025578 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.25 Other | | 0.02866 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107321 ave 107321 max 107321 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214642 ave 214642 max 214642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214642 Ave neighs/atom = 107.321 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.764161260993, Press = 2.10909196215684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8391.4434 -8391.4434 -8478.1665 -8478.1665 335.62738 335.62738 23561.391 23561.391 -2846.4648 -2846.4648 55000 -8394.7033 -8394.7033 -8481.5294 -8481.5294 336.02581 336.02581 23495.513 23495.513 1270.9993 1270.9993 Loop time of 41.6269 on 1 procs for 1000 steps with 2000 atoms Performance: 2.076 ns/day, 11.563 hours/ns, 24.023 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.442 | 41.442 | 41.442 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025211 | 0.025211 | 0.025211 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12861 | 0.12861 | 0.12861 | 0.0 | 0.31 Other | | 0.03151 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107064 ave 107064 max 107064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214128 ave 214128 max 214128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214128 Ave neighs/atom = 107.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.711824972944, Press = 2.66916581167135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8394.7033 -8394.7033 -8481.5294 -8481.5294 336.02581 336.02581 23495.513 23495.513 1270.9993 1270.9993 56000 -8392.2024 -8392.2024 -8478.537 -8478.537 334.12394 334.12394 23491.628 23491.628 2411.4109 2411.4109 Loop time of 47.3877 on 1 procs for 1000 steps with 2000 atoms Performance: 1.823 ns/day, 13.163 hours/ns, 21.103 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.142 | 47.142 | 47.142 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025279 | 0.025279 | 0.025279 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20947 | 0.20947 | 0.20947 | 0.0 | 0.44 Other | | 0.01136 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107663 ave 107663 max 107663 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215326 ave 215326 max 215326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215326 Ave neighs/atom = 107.663 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.697160028053, Press = 0.775491171897825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8392.2024 -8392.2024 -8478.537 -8478.537 334.12394 334.12394 23491.628 23491.628 2411.4109 2411.4109 57000 -8389.7054 -8389.7054 -8476.6462 -8476.6462 336.47017 336.47017 23510.305 23510.305 1329.8416 1329.8416 Loop time of 47.8387 on 1 procs for 1000 steps with 2000 atoms Performance: 1.806 ns/day, 13.289 hours/ns, 20.904 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.533 | 47.533 | 47.533 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045098 | 0.045098 | 0.045098 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24911 | 0.24911 | 0.24911 | 0.0 | 0.52 Other | | 0.01136 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107496 ave 107496 max 107496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214992 ave 214992 max 214992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214992 Ave neighs/atom = 107.496 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.717954220442, Press = 0.22990642096298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8389.7054 -8389.7054 -8476.6462 -8476.6462 336.47017 336.47017 23510.305 23510.305 1329.8416 1329.8416 58000 -8392.3261 -8392.3261 -8479.1956 -8479.1956 336.19383 336.19383 23527.232 23527.232 -609.24174 -609.24174 Loop time of 43.3893 on 1 procs for 1000 steps with 2000 atoms Performance: 1.991 ns/day, 12.053 hours/ns, 23.047 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.018 | 43.018 | 43.018 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025164 | 0.025164 | 0.025164 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33475 | 0.33475 | 0.33475 | 0.0 | 0.77 Other | | 0.01144 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107262 ave 107262 max 107262 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214524 ave 214524 max 214524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214524 Ave neighs/atom = 107.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.754667567634, Press = -0.423475084828522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8392.3261 -8392.3261 -8479.1956 -8479.1956 336.19383 336.19383 23527.232 23527.232 -609.24174 -609.24174 59000 -8395.3752 -8395.3752 -8477.2874 -8477.2874 317.00861 317.00861 23550.529 23550.529 -1961.3188 -1961.3188 Loop time of 43.1906 on 1 procs for 1000 steps with 2000 atoms Performance: 2.000 ns/day, 11.997 hours/ns, 23.153 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.885 | 42.885 | 42.885 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085181 | 0.085181 | 0.085181 | 0.0 | 0.20 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18944 | 0.18944 | 0.18944 | 0.0 | 0.44 Other | | 0.03144 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107155 ave 107155 max 107155 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214310 ave 214310 max 214310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214310 Ave neighs/atom = 107.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.795173078633, Press = 0.44320827533852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8395.3752 -8395.3752 -8477.2874 -8477.2874 317.00861 317.00861 23550.529 23550.529 -1961.3188 -1961.3188 60000 -8394.7053 -8394.7053 -8481.0627 -8481.0627 334.21213 334.21213 23540.748 23540.748 -1953.2361 -1953.2361 Loop time of 45.991 on 1 procs for 1000 steps with 2000 atoms Performance: 1.879 ns/day, 12.775 hours/ns, 21.743 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.705 | 45.705 | 45.705 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065409 | 0.065409 | 0.065409 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16871 | 0.16871 | 0.16871 | 0.0 | 0.37 Other | | 0.05229 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107015 ave 107015 max 107015 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214030 ave 214030 max 214030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214030 Ave neighs/atom = 107.015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.784665123895, Press = 1.97141494811545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8394.7053 -8394.7053 -8481.0627 -8481.0627 334.21213 334.21213 23540.748 23540.748 -1953.2361 -1953.2361 61000 -8391.3499 -8391.3499 -8479.2225 -8479.2225 340.07613 340.07613 23486.569 23486.569 2672.6003 2672.6003 Loop time of 46.4483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.860 ns/day, 12.902 hours/ns, 21.529 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.241 | 46.241 | 46.241 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025108 | 0.025108 | 0.025108 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17043 | 0.17043 | 0.17043 | 0.0 | 0.37 Other | | 0.01152 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107252 ave 107252 max 107252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214504 ave 214504 max 214504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214504 Ave neighs/atom = 107.252 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.763572198718, Press = 3.18158314088575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8391.3499 -8391.3499 -8479.2225 -8479.2225 340.07613 340.07613 23486.569 23486.569 2672.6003 2672.6003 62000 -8389.0877 -8389.0877 -8478.8893 -8478.8893 347.54167 347.54167 23489.905 23489.905 2796.3334 2796.3334 Loop time of 44.1856 on 1 procs for 1000 steps with 2000 atoms Performance: 1.955 ns/day, 12.274 hours/ns, 22.632 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.925 | 43.925 | 43.925 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045187 | 0.045187 | 0.045187 | 0.0 | 0.10 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18409 | 0.18409 | 0.18409 | 0.0 | 0.42 Other | | 0.03132 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107552 ave 107552 max 107552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215104 ave 215104 max 215104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215104 Ave neighs/atom = 107.552 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.735243143002, Press = 0.866688104241476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8389.0877 -8389.0877 -8478.8893 -8478.8893 347.54167 347.54167 23489.905 23489.905 2796.3334 2796.3334 63000 -8394.0892 -8394.0892 -8480.5604 -8480.5604 334.65228 334.65228 23501.77 23501.77 1254.3256 1254.3256 Loop time of 40.6434 on 1 procs for 1000 steps with 2000 atoms Performance: 2.126 ns/day, 11.290 hours/ns, 24.604 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.478 | 40.478 | 40.478 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045233 | 0.045233 | 0.045233 | 0.0 | 0.11 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.10905 | 0.10905 | 0.10905 | 0.0 | 0.27 Other | | 0.01134 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107589 ave 107589 max 107589 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215178 ave 215178 max 215178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215178 Ave neighs/atom = 107.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.769140102938, Press = -0.0764154811392892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8394.0892 -8394.0892 -8480.5604 -8480.5604 334.65228 334.65228 23501.77 23501.77 1254.3256 1254.3256 64000 -8389.3249 -8389.3249 -8476.4574 -8476.4574 337.21159 337.21159 23543.59 23543.59 -1004.5714 -1004.5714 Loop time of 44.9514 on 1 procs for 1000 steps with 2000 atoms Performance: 1.922 ns/day, 12.487 hours/ns, 22.246 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.745 | 44.745 | 44.745 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025079 | 0.025079 | 0.025079 | 0.0 | 0.06 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17002 | 0.17002 | 0.17002 | 0.0 | 0.38 Other | | 0.01139 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107610 ave 107610 max 107610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215220 ave 215220 max 215220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215220 Ave neighs/atom = 107.61 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.799627303293, Press = 0.0457952200951546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8389.3249 -8389.3249 -8476.4574 -8476.4574 337.21159 337.21159 23543.59 23543.59 -1004.5714 -1004.5714 65000 -8391.5078 -8391.5078 -8478.6468 -8478.6468 337.23719 337.23719 23553.282 23553.282 -2198.9108 -2198.9108 Loop time of 41.0911 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.414 hours/ns, 24.336 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.756 | 40.756 | 40.756 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044956 | 0.044956 | 0.044956 | 0.0 | 0.11 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.25913 | 0.25913 | 0.25913 | 0.0 | 0.63 Other | | 0.03127 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107070 ave 107070 max 107070 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214140 ave 214140 max 214140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214140 Ave neighs/atom = 107.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.826464521254, Press = 1.23855268008547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8391.5078 -8391.5078 -8478.6468 -8478.6468 337.23719 337.23719 23553.282 23553.282 -2198.9108 -2198.9108 66000 -8394.54 -8394.54 -8479.9227 -8479.9227 330.43981 330.43981 23518.435 23518.435 35.434099 35.434099 Loop time of 44.9033 on 1 procs for 1000 steps with 2000 atoms Performance: 1.924 ns/day, 12.473 hours/ns, 22.270 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.616 | 44.616 | 44.616 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065623 | 0.065623 | 0.065623 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18983 | 0.18983 | 0.18983 | 0.0 | 0.42 Other | | 0.03165 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107196 ave 107196 max 107196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214392 ave 214392 max 214392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214392 Ave neighs/atom = 107.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.880693535421, Press = 2.00634724810136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8394.54 -8394.54 -8479.9227 -8479.9227 330.43981 330.43981 23518.435 23518.435 35.434099 35.434099 67000 -8391.9691 -8391.9691 -8478.1265 -8478.1265 333.43812 333.43812 23454.525 23454.525 5259.6224 5259.6224 Loop time of 42.4112 on 1 procs for 1000 steps with 2000 atoms Performance: 2.037 ns/day, 11.781 hours/ns, 23.579 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.086 | 42.086 | 42.086 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065272 | 0.065272 | 0.065272 | 0.0 | 0.15 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20904 | 0.20904 | 0.20904 | 0.0 | 0.49 Other | | 0.05125 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107388 ave 107388 max 107388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214776 ave 214776 max 214776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214776 Ave neighs/atom = 107.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.865515665027, Press = 1.61493320994787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8391.9691 -8391.9691 -8478.1265 -8478.1265 333.43812 333.43812 23454.525 23454.525 5259.6224 5259.6224 68000 -8392.0906 -8392.0906 -8479.3569 -8479.3569 337.7295 337.7295 23495.541 23495.541 2014.9839 2014.9839 Loop time of 37.8435 on 1 procs for 1000 steps with 2000 atoms Performance: 2.283 ns/day, 10.512 hours/ns, 26.425 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.561 | 37.561 | 37.561 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14195 | 0.14195 | 0.14195 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.29 Other | | 0.03132 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107612 ave 107612 max 107612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215224 ave 215224 max 215224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215224 Ave neighs/atom = 107.612 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.862316318363, Press = 0.0655827506334347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8392.0906 -8392.0906 -8479.3569 -8479.3569 337.7295 337.7295 23495.541 23495.541 2014.9839 2014.9839 69000 -8393.1861 -8393.1861 -8479.8811 -8479.8811 335.51872 335.51872 23534.414 23534.414 -1151.1682 -1151.1682 Loop time of 39.3507 on 1 procs for 1000 steps with 2000 atoms Performance: 2.196 ns/day, 10.931 hours/ns, 25.413 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.204 | 39.204 | 39.204 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025117 | 0.025117 | 0.025117 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10972 | 0.10972 | 0.10972 | 0.0 | 0.28 Other | | 0.01135 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107467 ave 107467 max 107467 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214934 ave 214934 max 214934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214934 Ave neighs/atom = 107.467 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.883289733026, Press = -0.115772981647942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8393.1861 -8393.1861 -8479.8811 -8479.8811 335.51872 335.51872 23534.414 23534.414 -1151.1682 -1151.1682 70000 -8390.2239 -8390.2239 -8476.5652 -8476.5652 334.1494 334.1494 23549.058 23549.058 -1148.1685 -1148.1685 Loop time of 36.104 on 1 procs for 1000 steps with 2000 atoms Performance: 2.393 ns/day, 10.029 hours/ns, 27.698 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.918 | 35.918 | 35.918 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024779 | 0.024779 | 0.024779 | 0.0 | 0.07 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.41 Other | | 0.01136 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107300 ave 107300 max 107300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214600 ave 214600 max 214600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214600 Ave neighs/atom = 107.3 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.85401542248, Press = 0.78470976343696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8390.2239 -8390.2239 -8476.5652 -8476.5652 334.1494 334.1494 23549.058 23549.058 -1148.1685 -1148.1685 71000 -8393.6621 -8393.6621 -8477.6204 -8477.6204 324.9274 324.9274 23526.853 23526.853 52.919273 52.919273 Loop time of 35.3623 on 1 procs for 1000 steps with 2000 atoms Performance: 2.443 ns/day, 9.823 hours/ns, 28.279 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.117 | 35.117 | 35.117 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084851 | 0.084851 | 0.084851 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.42 Other | | 0.01119 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107288 ave 107288 max 107288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214576 ave 214576 max 214576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214576 Ave neighs/atom = 107.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.840555381787, Press = 1.73969171460649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8393.6621 -8393.6621 -8477.6204 -8477.6204 324.9274 324.9274 23526.853 23526.853 52.919273 52.919273 72000 -8390.326 -8390.326 -8477.8449 -8477.8449 338.70725 338.70725 23502.924 23502.924 1961.1915 1961.1915 Loop time of 37.7878 on 1 procs for 1000 steps with 2000 atoms Performance: 2.286 ns/day, 10.497 hours/ns, 26.464 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.663 | 37.663 | 37.663 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024839 | 0.024839 | 0.024839 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.088662 | 0.088662 | 0.088662 | 0.0 | 0.23 Other | | 0.01134 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107293 ave 107293 max 107293 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214586 ave 214586 max 214586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214586 Ave neighs/atom = 107.293 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.903945312027, Press = 1.9770541885427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8390.326 -8390.326 -8477.8449 -8477.8449 338.70725 338.70725 23502.924 23502.924 1961.1915 1961.1915 73000 -8390.4808 -8390.4808 -8478.0785 -8478.0785 339.01201 339.01201 23478.41 23478.41 3533.4465 3533.4465 Loop time of 43.8004 on 1 procs for 1000 steps with 2000 atoms Performance: 1.973 ns/day, 12.167 hours/ns, 22.831 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.653 | 43.653 | 43.653 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024742 | 0.024742 | 0.024742 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11109 | 0.11109 | 0.11109 | 0.0 | 0.25 Other | | 0.01168 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107529 ave 107529 max 107529 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215058 ave 215058 max 215058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215058 Ave neighs/atom = 107.529 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.927040549115, Press = 0.542142208749296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8390.4808 -8390.4808 -8478.0785 -8478.0785 339.01201 339.01201 23478.41 23478.41 3533.4465 3533.4465 74000 -8394.1285 -8394.1285 -8478.4243 -8478.4243 326.23356 326.23356 23515.384 23515.384 341.21266 341.21266 Loop time of 55.9432 on 1 procs for 1000 steps with 2000 atoms Performance: 1.544 ns/day, 15.540 hours/ns, 17.875 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.696 | 55.696 | 55.696 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074874 | 0.074874 | 0.074874 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14069 | 0.14069 | 0.14069 | 0.0 | 0.25 Other | | 0.0314 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107582 ave 107582 max 107582 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215164 ave 215164 max 215164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215164 Ave neighs/atom = 107.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.956986455055, Press = -0.297125435267563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8394.1285 -8394.1285 -8478.4243 -8478.4243 326.23356 326.23356 23515.384 23515.384 341.21266 341.21266 75000 -8393.0219 -8393.0219 -8477.3233 -8477.3233 326.25493 326.25493 23551.875 23551.875 -1898.1693 -1898.1693 Loop time of 55.8431 on 1 procs for 1000 steps with 2000 atoms Performance: 1.547 ns/day, 15.512 hours/ns, 17.907 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.586 | 55.586 | 55.586 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024978 | 0.024978 | 0.024978 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22062 | 0.22062 | 0.22062 | 0.0 | 0.40 Other | | 0.01136 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107222 ave 107222 max 107222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214444 ave 214444 max 214444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214444 Ave neighs/atom = 107.222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.947101650953, Press = 0.157142336527969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8393.0219 -8393.0219 -8477.3233 -8477.3233 326.25493 326.25493 23551.875 23551.875 -1898.1693 -1898.1693 76000 -8389.6727 -8389.6727 -8475.5498 -8475.5498 332.35351 332.35351 23546.95 23546.95 -1185.8231 -1185.8231 Loop time of 55.5723 on 1 procs for 1000 steps with 2000 atoms Performance: 1.555 ns/day, 15.437 hours/ns, 17.995 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.325 | 55.325 | 55.325 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024716 | 0.024716 | 0.024716 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21095 | 0.21095 | 0.21095 | 0.0 | 0.38 Other | | 0.01138 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107031 ave 107031 max 107031 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214062 ave 214062 max 214062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214062 Ave neighs/atom = 107.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.920272857101, Press = 0.981618130752649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8389.6727 -8389.6727 -8475.5498 -8475.5498 332.35351 332.35351 23546.95 23546.95 -1185.8231 -1185.8231 77000 -8389.7754 -8389.7754 -8479.7422 -8479.7422 348.18064 348.18064 23525.806 23525.806 -230.44387 -230.44387 Loop time of 55.9824 on 1 procs for 1000 steps with 2000 atoms Performance: 1.543 ns/day, 15.551 hours/ns, 17.863 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.685 | 55.685 | 55.685 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044931 | 0.044931 | 0.044931 | 0.0 | 0.08 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24046 | 0.24046 | 0.24046 | 0.0 | 0.43 Other | | 0.01149 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106975 ave 106975 max 106975 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213950 ave 213950 max 213950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213950 Ave neighs/atom = 106.975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.93141111016, Press = 1.54426568732926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8389.7754 -8389.7754 -8479.7422 -8479.7422 348.18064 348.18064 23525.806 23525.806 -230.44387 -230.44387 78000 -8391.367 -8391.367 -8477.5246 -8477.5246 333.43902 333.43902 23450.528 23450.528 5650.5466 5650.5466 Loop time of 55.8976 on 1 procs for 1000 steps with 2000 atoms Performance: 1.546 ns/day, 15.527 hours/ns, 17.890 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.511 | 55.511 | 55.511 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024863 | 0.024863 | 0.024863 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33033 | 0.33033 | 0.33033 | 0.0 | 0.59 Other | | 0.03118 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107435 ave 107435 max 107435 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214870 ave 214870 max 214870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214870 Ave neighs/atom = 107.435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.980781236148, Press = 1.07192899293011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8391.367 -8391.367 -8477.5246 -8477.5246 333.43902 333.43902 23450.528 23450.528 5650.5466 5650.5466 79000 -8390.6873 -8390.6873 -8479.1297 -8479.1297 342.28113 342.28113 23506.711 23506.711 1105.8705 1105.8705 Loop time of 56.2679 on 1 procs for 1000 steps with 2000 atoms Performance: 1.536 ns/day, 15.630 hours/ns, 17.772 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.008 | 56.008 | 56.008 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086612 | 0.086612 | 0.086612 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.29 Other | | 0.01134 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107716 ave 107716 max 107716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215432 ave 215432 max 215432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215432 Ave neighs/atom = 107.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.004079336443, Press = -0.35356573724204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8390.6873 -8390.6873 -8479.1297 -8479.1297 342.28113 342.28113 23506.711 23506.711 1105.8705 1105.8705 80000 -8395.6433 -8395.6433 -8479.1969 -8479.1969 323.36089 323.36089 23529.704 23529.704 -847.28615 -847.28615 Loop time of 49.5247 on 1 procs for 1000 steps with 2000 atoms Performance: 1.745 ns/day, 13.757 hours/ns, 20.192 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.259 | 49.259 | 49.259 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044828 | 0.044828 | 0.044828 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18948 | 0.18948 | 0.18948 | 0.0 | 0.38 Other | | 0.03128 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107401 ave 107401 max 107401 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214802 ave 214802 max 214802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214802 Ave neighs/atom = 107.401 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.021003918455, Press = 0.206822241297108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8395.6433 -8395.6433 -8479.1969 -8479.1969 323.36089 323.36089 23529.704 23529.704 -847.28615 -847.28615 81000 -8391.1293 -8391.1293 -8476.7258 -8476.7258 331.26733 331.26733 23546.896 23546.896 -1357.1866 -1357.1866 Loop time of 47.8545 on 1 procs for 1000 steps with 2000 atoms Performance: 1.805 ns/day, 13.293 hours/ns, 20.897 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.538 | 47.538 | 47.538 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084875 | 0.084875 | 0.084875 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18049 | 0.18049 | 0.18049 | 0.0 | 0.38 Other | | 0.05128 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107167 ave 107167 max 107167 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214334 ave 214334 max 214334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214334 Ave neighs/atom = 107.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.995526685282, Press = 0.718442050586085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8391.1293 -8391.1293 -8476.7258 -8476.7258 331.26733 331.26733 23546.896 23546.896 -1357.1866 -1357.1866 82000 -8392.3755 -8392.3755 -8478.351 -8478.351 332.73385 332.73385 23532.022 23532.022 -466.84574 -466.84574 Loop time of 46.6797 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.967 hours/ns, 21.423 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.352 | 46.352 | 46.352 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064521 | 0.064521 | 0.064521 | 0.0 | 0.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25155 | 0.25155 | 0.25155 | 0.0 | 0.54 Other | | 0.01145 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107115 ave 107115 max 107115 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214230 ave 214230 max 214230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214230 Ave neighs/atom = 107.115 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.966355613376, Press = 1.571070766383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8392.3755 -8392.3755 -8478.351 -8478.351 332.73385 332.73385 23532.022 23532.022 -466.84574 -466.84574 83000 -8393.1261 -8393.1261 -8477.1485 -8477.1485 325.17542 325.17542 23478.897 23478.897 3849.4643 3849.4643 Loop time of 47.5753 on 1 procs for 1000 steps with 2000 atoms Performance: 1.816 ns/day, 13.215 hours/ns, 21.019 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.31 | 47.31 | 47.31 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064685 | 0.064685 | 0.064685 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18909 | 0.18909 | 0.18909 | 0.0 | 0.40 Other | | 0.01127 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107312 ave 107312 max 107312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214624 ave 214624 max 214624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214624 Ave neighs/atom = 107.312 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.980133813313, Press = 1.62392677176423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8393.1261 -8393.1261 -8477.1485 -8477.1485 325.17542 325.17542 23478.897 23478.897 3849.4643 3849.4643 84000 -8388.4818 -8388.4818 -8478.3089 -8478.3089 347.64004 347.64004 23481.837 23481.837 3445.2089 3445.2089 Loop time of 42.3822 on 1 procs for 1000 steps with 2000 atoms Performance: 2.039 ns/day, 11.773 hours/ns, 23.595 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.215 | 42.215 | 42.215 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024723 | 0.024723 | 0.024723 | 0.0 | 0.06 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.131 | 0.131 | 0.131 | 0.0 | 0.31 Other | | 0.01136 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107653 ave 107653 max 107653 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215306 ave 215306 max 215306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215306 Ave neighs/atom = 107.653 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23524.2066739056 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0