# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.3040000051260003*${_u_distance} variable latticeconst_converted equal 3.3040000051260003*1 lattice bcc ${latticeconst_converted} lattice bcc 3.304000005126 Lattice spacing in x,y,z = 3.304 3.304 3.304 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.04 33.04 33.04) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00030303 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_000 pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36067.8386318726 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8386318726/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8386318726/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8386318726/(1*1*${_u_distance}) variable V0_metal equal 36067.8386318726/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36067.8386318726*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36067.8386318726 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16113.917 -16113.917 -16200 -16200 333.15 333.15 36067.839 36067.839 2549.2625 2549.2625 1000 -16027.313 -16027.313 -16109.151 -16109.151 316.71891 316.71891 36207.175 36207.175 -2116.1679 -2116.1679 Loop time of 5.94426 on 1 procs for 1000 steps with 2000 atoms Performance: 14.535 ns/day, 1.651 hours/ns, 168.229 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 | 5.6861 | 5.6861 | 5.6861 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04458 | 0.04458 | 0.04458 | 0.0 | 0.75 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1828 | 0.1828 | 0.1828 | 0.0 | 3.08 Other | | 0.03072 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176000 ave 176000 max 176000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176000 Ave neighs/atom = 88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16027.313 -16027.313 -16109.151 -16109.151 316.71891 316.71891 36207.175 36207.175 -2116.1679 -2116.1679 2000 -16023.431 -16023.431 -16118.954 -16118.954 369.68096 369.68096 36163.841 36163.841 462.38658 462.38658 Loop time of 6.46893 on 1 procs for 1000 steps with 2000 atoms Performance: 13.356 ns/day, 1.797 hours/ns, 154.585 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2495 | 6.2495 | 6.2495 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044529 | 0.044529 | 0.044529 | 0.0 | 0.69 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14403 | 0.14403 | 0.14403 | 0.0 | 2.23 Other | | 0.03085 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174998 ave 174998 max 174998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174998 Ave neighs/atom = 87.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16023.431 -16023.431 -16118.954 -16118.954 369.68096 369.68096 36163.841 36163.841 462.38658 462.38658 3000 -16028.398 -16028.398 -16113.255 -16113.255 328.40484 328.40484 36169.062 36169.062 -154.52996 -154.52996 Loop time of 6.28401 on 1 procs for 1000 steps with 2000 atoms Performance: 13.749 ns/day, 1.746 hours/ns, 159.134 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0263 | 6.0263 | 6.0263 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023914 | 0.023914 | 0.023914 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2031 | 0.2031 | 0.2031 | 0.0 | 3.23 Other | | 0.03065 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175760 ave 175760 max 175760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175760 Ave neighs/atom = 87.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16028.398 -16028.398 -16113.255 -16113.255 328.40484 328.40484 36169.062 36169.062 -154.52996 -154.52996 4000 -16026.957 -16026.957 -16111.229 -16111.229 326.14183 326.14183 36187.288 36187.288 -1119.4463 -1119.4463 Loop time of 6.41423 on 1 procs for 1000 steps with 2000 atoms Performance: 13.470 ns/day, 1.782 hours/ns, 155.903 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1962 | 6.1962 | 6.1962 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0244 | 0.0244 | 0.0244 | 0.0 | 0.38 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1828 | 0.1828 | 0.1828 | 0.0 | 2.85 Other | | 0.01079 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175364 ave 175364 max 175364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175364 Ave neighs/atom = 87.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16026.957 -16026.957 -16111.229 -16111.229 326.14183 326.14183 36187.288 36187.288 -1119.4463 -1119.4463 5000 -16027.264 -16027.264 -16115.609 -16115.609 341.90276 341.90276 36126.402 36126.402 2278.4767 2278.4767 Loop time of 6.35885 on 1 procs for 1000 steps with 2000 atoms Performance: 13.587 ns/day, 1.766 hours/ns, 157.261 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1402 | 6.1402 | 6.1402 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024688 | 0.024688 | 0.024688 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16321 | 0.16321 | 0.16321 | 0.0 | 2.57 Other | | 0.03069 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175090 ave 175090 max 175090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175090 Ave neighs/atom = 87.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 339.832520569734, Press = -1016.72499151113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16027.264 -16027.264 -16115.609 -16115.609 341.90276 341.90276 36126.402 36126.402 2278.4767 2278.4767 6000 -16028.514 -16028.514 -16118.471 -16118.471 348.13946 348.13946 36194.341 36194.341 -1510.8867 -1510.8867 Loop time of 6.33986 on 1 procs for 1000 steps with 2000 atoms Performance: 13.628 ns/day, 1.761 hours/ns, 157.732 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1583 | 6.1583 | 6.1583 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044293 | 0.044293 | 0.044293 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12655 | 0.12655 | 0.12655 | 0.0 | 2.00 Other | | 0.01072 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176086 ave 176086 max 176086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176086 Ave neighs/atom = 88.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.781548261893, Press = -57.010708915391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16028.514 -16028.514 -16118.471 -16118.471 348.13946 348.13946 36194.341 36194.341 -1510.8867 -1510.8867 7000 -16025.938 -16025.938 -16118.751 -16118.751 359.19409 359.19409 36161.235 36161.235 434.96642 434.96642 Loop time of 6.36975 on 1 procs for 1000 steps with 2000 atoms Performance: 13.564 ns/day, 1.769 hours/ns, 156.992 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1867 | 6.1867 | 6.1867 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044504 | 0.044504 | 0.044504 | 0.0 | 0.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12781 | 0.12781 | 0.12781 | 0.0 | 2.01 Other | | 0.01074 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175044 ave 175044 max 175044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175044 Ave neighs/atom = 87.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.746676397071, Press = -25.2104470872941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16025.938 -16025.938 -16118.751 -16118.751 359.19409 359.19409 36161.235 36161.235 434.96642 434.96642 8000 -16028.265 -16028.265 -16113.168 -16113.168 328.58277 328.58277 36182.06 36182.06 -704.58123 -704.58123 Loop time of 6.38515 on 1 procs for 1000 steps with 2000 atoms Performance: 13.531 ns/day, 1.774 hours/ns, 156.613 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2047 | 6.2047 | 6.2047 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02434 | 0.02434 | 0.02434 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14512 | 0.14512 | 0.14512 | 0.0 | 2.27 Other | | 0.01094 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175518 ave 175518 max 175518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175518 Ave neighs/atom = 87.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.409524549397, Press = -18.2158962749711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16028.265 -16028.265 -16113.168 -16113.168 328.58277 328.58277 36182.06 36182.06 -704.58123 -704.58123 9000 -16027.651 -16027.651 -16107.797 -16107.797 310.17597 310.17597 36140.262 36140.262 1365.3891 1365.3891 Loop time of 6.2744 on 1 procs for 1000 steps with 2000 atoms Performance: 13.770 ns/day, 1.743 hours/ns, 159.378 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0348 | 6.0348 | 6.0348 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084139 | 0.084139 | 0.084139 | 0.0 | 1.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14471 | 0.14471 | 0.14471 | 0.0 | 2.31 Other | | 0.01071 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175118 ave 175118 max 175118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175118 Ave neighs/atom = 87.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.430470523423, Press = -20.2702271992923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16027.651 -16027.651 -16107.797 -16107.797 310.17597 310.17597 36140.262 36140.262 1365.3891 1365.3891 10000 -16025.925 -16025.925 -16111.014 -16111.014 329.29958 329.29958 36200.55 36200.55 -1746.1584 -1746.1584 Loop time of 6.39452 on 1 procs for 1000 steps with 2000 atoms Performance: 13.512 ns/day, 1.776 hours/ns, 156.384 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.142 | 6.142 | 6.142 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084504 | 0.084504 | 0.084504 | 0.0 | 1.32 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.13703 | 0.13703 | 0.13703 | 0.0 | 2.14 Other | | 0.0309 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175916 ave 175916 max 175916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175916 Ave neighs/atom = 87.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.612000542014, Press = -10.4162997339333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16025.925 -16025.925 -16111.014 -16111.014 329.29958 329.29958 36200.55 36200.55 -1746.1584 -1746.1584 11000 -16024.408 -16024.408 -16112.018 -16112.018 339.05985 339.05985 36133.893 36133.893 1853.0509 1853.0509 Loop time of 6.28542 on 1 procs for 1000 steps with 2000 atoms Performance: 13.746 ns/day, 1.746 hours/ns, 159.098 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0645 | 6.0645 | 6.0645 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04416 | 0.04416 | 0.04416 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14594 | 0.14594 | 0.14594 | 0.0 | 2.32 Other | | 0.03074 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175248 ave 175248 max 175248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175248 Ave neighs/atom = 87.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.987213649863, Press = -4.99461827129486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16024.408 -16024.408 -16112.018 -16112.018 339.05985 339.05985 36133.893 36133.893 1853.0509 1853.0509 12000 -16028.185 -16028.185 -16113.925 -16113.925 331.8223 331.8223 36199.519 36199.519 -1705.7825 -1705.7825 Loop time of 6.25019 on 1 procs for 1000 steps with 2000 atoms Performance: 13.824 ns/day, 1.736 hours/ns, 159.995 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0093 | 6.0093 | 6.0093 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063879 | 0.063879 | 0.063879 | 0.0 | 1.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14629 | 0.14629 | 0.14629 | 0.0 | 2.34 Other | | 0.03067 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176008 ave 176008 max 176008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176008 Ave neighs/atom = 88.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.217724900785, Press = -17.2691428415675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16028.185 -16028.185 -16113.925 -16113.925 331.8223 331.8223 36199.519 36199.519 -1705.7825 -1705.7825 13000 -16029.588 -16029.588 -16117.792 -16117.792 341.36158 341.36158 36169.202 36169.202 -265.73527 -265.73527 Loop time of 5.93323 on 1 procs for 1000 steps with 2000 atoms Performance: 14.562 ns/day, 1.648 hours/ns, 168.542 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.671 | 5.671 | 5.671 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064114 | 0.064114 | 0.064114 | 0.0 | 1.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14749 | 0.14749 | 0.14749 | 0.0 | 2.49 Other | | 0.05063 | | | 0.85 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175024 ave 175024 max 175024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175024 Ave neighs/atom = 87.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.097039150956, Press = -2.08485560129085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16029.588 -16029.588 -16117.792 -16117.792 341.36158 341.36158 36169.202 36169.202 -265.73527 -265.73527 14000 -16024.795 -16024.795 -16113.996 -16113.996 345.21523 345.21523 36174.976 36174.976 -338.49799 -338.49799 Loop time of 5.99734 on 1 procs for 1000 steps with 2000 atoms Performance: 14.406 ns/day, 1.666 hours/ns, 166.741 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6951 | 5.6951 | 5.6951 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04377 | 0.04377 | 0.04377 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24795 | 0.24795 | 0.24795 | 0.0 | 4.13 Other | | 0.01053 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175478 ave 175478 max 175478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175478 Ave neighs/atom = 87.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.192457615939, Press = -8.85191418464804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16024.795 -16024.795 -16113.996 -16113.996 345.21523 345.21523 36174.976 36174.976 -338.49799 -338.49799 15000 -16027.328 -16027.328 -16115.342 -16115.342 340.62362 340.62362 36171.867 36171.867 -252.7833 -252.7833 Loop time of 5.4999 on 1 procs for 1000 steps with 2000 atoms Performance: 15.709 ns/day, 1.528 hours/ns, 181.821 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2976 | 5.2976 | 5.2976 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02387 | 0.02387 | 0.02387 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16759 | 0.16759 | 0.16759 | 0.0 | 3.05 Other | | 0.01077 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175242 ave 175242 max 175242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175242 Ave neighs/atom = 87.621 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.209122204811, Press = -5.87604400304234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16027.328 -16027.328 -16115.342 -16115.342 340.62362 340.62362 36171.867 36171.867 -252.7833 -252.7833 16000 -16026.714 -16026.714 -16113.95 -16113.95 337.61174 337.61174 36168.717 36168.717 -152.87631 -152.87631 Loop time of 4.65437 on 1 procs for 1000 steps with 2000 atoms Performance: 18.563 ns/day, 1.293 hours/ns, 214.852 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5134 | 4.5134 | 4.5134 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024033 | 0.024033 | 0.024033 | 0.0 | 0.52 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.086238 | 0.086238 | 0.086238 | 0.0 | 1.85 Other | | 0.03065 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175614 ave 175614 max 175614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175614 Ave neighs/atom = 87.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.242282587316, Press = -5.81556732892617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16026.714 -16026.714 -16113.95 -16113.95 337.61174 337.61174 36168.717 36168.717 -152.87631 -152.87631 17000 -16023.729 -16023.729 -16112.093 -16112.093 341.9791 341.9791 36156.122 36156.122 699.69409 699.69409 Loop time of 4.81064 on 1 procs for 1000 steps with 2000 atoms Performance: 17.960 ns/day, 1.336 hours/ns, 207.872 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6295 | 4.6295 | 4.6295 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024158 | 0.024158 | 0.024158 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12634 | 0.12634 | 0.12634 | 0.0 | 2.63 Other | | 0.03062 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175338 ave 175338 max 175338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175338 Ave neighs/atom = 87.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.217220990247, Press = -4.09860764637771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16023.729 -16023.729 -16112.093 -16112.093 341.9791 341.9791 36156.122 36156.122 699.69409 699.69409 18000 -16027.862 -16027.862 -16113.544 -16113.544 331.59823 331.59823 36181.451 36181.451 -764.1535 -764.1535 Loop time of 6.21572 on 1 procs for 1000 steps with 2000 atoms Performance: 13.900 ns/day, 1.727 hours/ns, 160.882 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9551 | 5.9551 | 5.9551 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023977 | 0.023977 | 0.023977 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22582 | 0.22582 | 0.22582 | 0.0 | 3.63 Other | | 0.01083 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175554 ave 175554 max 175554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175554 Ave neighs/atom = 87.777 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.217667480515, Press = -6.98437945539203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16027.862 -16027.862 -16113.544 -16113.544 331.59823 331.59823 36181.451 36181.451 -764.1535 -764.1535 19000 -16023.362 -16023.362 -16115.74 -16115.74 357.51339 357.51339 36159.941 36159.941 492.77636 492.77636 Loop time of 5.05145 on 1 procs for 1000 steps with 2000 atoms Performance: 17.104 ns/day, 1.403 hours/ns, 197.963 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9107 | 4.9107 | 4.9107 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043677 | 0.043677 | 0.043677 | 0.0 | 0.86 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.086547 | 0.086547 | 0.086547 | 0.0 | 1.71 Other | | 0.01046 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175232 ave 175232 max 175232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175232 Ave neighs/atom = 87.616 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.247447160148, Press = -2.1448023735513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16023.362 -16023.362 -16115.74 -16115.74 357.51339 357.51339 36159.941 36159.941 492.77636 492.77636 20000 -16027.443 -16027.443 -16114.448 -16114.448 336.71761 336.71761 36161.662 36161.662 326.78895 326.78895 Loop time of 5.58349 on 1 procs for 1000 steps with 2000 atoms Performance: 15.474 ns/day, 1.551 hours/ns, 179.099 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3823 | 5.3823 | 5.3823 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023882 | 0.023882 | 0.023882 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16667 | 0.16667 | 0.16667 | 0.0 | 2.99 Other | | 0.01059 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175746 ave 175746 max 175746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175746 Ave neighs/atom = 87.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.303359075917, Press = -7.99321503919319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16027.443 -16027.443 -16114.448 -16114.448 336.71761 336.71761 36161.662 36161.662 326.78895 326.78895 21000 -16024.818 -16024.818 -16113.337 -16113.337 342.57572 342.57572 36204.857 36204.857 -1816.062 -1816.062 Loop time of 4.46218 on 1 procs for 1000 steps with 2000 atoms Performance: 19.363 ns/day, 1.239 hours/ns, 224.106 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2606 | 4.2606 | 4.2606 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04407 | 0.04407 | 0.04407 | 0.0 | 0.99 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12665 | 0.12665 | 0.12665 | 0.0 | 2.84 Other | | 0.0308 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175728 ave 175728 max 175728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175728 Ave neighs/atom = 87.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.342350576442, Press = -0.862173102583225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16024.818 -16024.818 -16113.337 -16113.337 342.57572 342.57572 36204.857 36204.857 -1816.062 -1816.062 22000 -16028.117 -16028.117 -16113.794 -16113.794 331.58223 331.58223 36124.316 36124.316 2169.7451 2169.7451 Loop time of 6.32419 on 1 procs for 1000 steps with 2000 atoms Performance: 13.662 ns/day, 1.757 hours/ns, 158.123 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1217 | 6.1217 | 6.1217 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024209 | 0.024209 | 0.024209 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1674 | 0.1674 | 0.1674 | 0.0 | 2.65 Other | | 0.01083 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174860 ave 174860 max 174860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174860 Ave neighs/atom = 87.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.316756780907, Press = -5.73311403325087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16028.117 -16028.117 -16113.794 -16113.794 331.58223 331.58223 36124.316 36124.316 2169.7451 2169.7451 23000 -16030.259 -16030.259 -16114.689 -16114.689 326.75288 326.75288 36184.037 36184.037 -1113.5455 -1113.5455 Loop time of 5.49451 on 1 procs for 1000 steps with 2000 atoms Performance: 15.725 ns/day, 1.526 hours/ns, 182.000 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2522 | 5.2522 | 5.2522 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024086 | 0.024086 | 0.024086 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2074 | 0.2074 | 0.2074 | 0.0 | 3.77 Other | | 0.0108 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176196 ave 176196 max 176196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176196 Ave neighs/atom = 88.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.292139462978, Press = -3.28052014170484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16030.259 -16030.259 -16114.689 -16114.689 326.75288 326.75288 36184.037 36184.037 -1113.5455 -1113.5455 24000 -16026.672 -16026.672 -16110.382 -16110.382 323.96432 323.96432 36140.195 36140.195 1322.8269 1322.8269 Loop time of 5.49387 on 1 procs for 1000 steps with 2000 atoms Performance: 15.727 ns/day, 1.526 hours/ns, 182.021 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3015 | 5.3015 | 5.3015 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074264 | 0.074264 | 0.074264 | 0.0 | 1.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10731 | 0.10731 | 0.10731 | 0.0 | 1.95 Other | | 0.01078 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175288 ave 175288 max 175288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175288 Ave neighs/atom = 87.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.27402666088, Press = -2.63819143261668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16026.672 -16026.672 -16110.382 -16110.382 323.96432 323.96432 36140.195 36140.195 1322.8269 1322.8269 25000 -16027.919 -16027.919 -16111.905 -16111.905 325.03632 325.03632 36187.2 36187.2 -1118.1332 -1118.1332 Loop time of 5.33578 on 1 procs for 1000 steps with 2000 atoms Performance: 16.193 ns/day, 1.482 hours/ns, 187.414 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1326 | 5.1326 | 5.1326 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025574 | 0.025574 | 0.025574 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16689 | 0.16689 | 0.16689 | 0.0 | 3.13 Other | | 0.01074 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176060 ave 176060 max 176060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176060 Ave neighs/atom = 88.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175736287313, Press = -4.71524060998644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16027.919 -16027.919 -16111.905 -16111.905 325.03632 325.03632 36187.2 36187.2 -1118.1332 -1118.1332 26000 -16028.121 -16028.121 -16113.569 -16113.569 330.68923 330.68923 36146.475 36146.475 1068.0751 1068.0751 Loop time of 5.46429 on 1 procs for 1000 steps with 2000 atoms Performance: 15.812 ns/day, 1.518 hours/ns, 183.006 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2625 | 5.2625 | 5.2625 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024011 | 0.024011 | 0.024011 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16713 | 0.16713 | 0.16713 | 0.0 | 3.06 Other | | 0.01063 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175304 ave 175304 max 175304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175304 Ave neighs/atom = 87.652 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.203554229136, Press = 0.35846509724391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16028.121 -16028.121 -16113.569 -16113.569 330.68923 330.68923 36146.475 36146.475 1068.0751 1068.0751 27000 -16027.803 -16027.803 -16112.516 -16112.516 327.84992 327.84992 36161.579 36161.579 277.52549 277.52549 Loop time of 4.69147 on 1 procs for 1000 steps with 2000 atoms Performance: 18.416 ns/day, 1.303 hours/ns, 213.153 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5422 | 4.5422 | 4.5422 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030802 | 0.030802 | 0.030802 | 0.0 | 0.66 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10771 | 0.10771 | 0.10771 | 0.0 | 2.30 Other | | 0.0107 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175780 ave 175780 max 175780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175780 Ave neighs/atom = 87.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.284984364509, Press = -6.80384126238179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16027.803 -16027.803 -16112.516 -16112.516 327.84992 327.84992 36161.579 36161.579 277.52549 277.52549 28000 -16028.337 -16028.337 -16115.509 -16115.509 337.36467 337.36467 36178.262 36178.262 -765.68783 -765.68783 Loop time of 5.90771 on 1 procs for 1000 steps with 2000 atoms Performance: 14.625 ns/day, 1.641 hours/ns, 169.270 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6661 | 5.6661 | 5.6661 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064032 | 0.064032 | 0.064032 | 0.0 | 1.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16687 | 0.16687 | 0.16687 | 0.0 | 2.82 Other | | 0.01073 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175578 ave 175578 max 175578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175578 Ave neighs/atom = 87.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180441579299, Press = -1.23744995825682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16028.337 -16028.337 -16115.509 -16115.509 337.36467 337.36467 36178.262 36178.262 -765.68783 -765.68783 29000 -16028.939 -16028.939 -16115.105 -16115.105 333.47085 333.47085 36144.734 36144.734 1070.9225 1070.9225 Loop time of 5.89563 on 1 procs for 1000 steps with 2000 atoms Performance: 14.655 ns/day, 1.638 hours/ns, 169.617 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6546 | 5.6546 | 5.6546 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043737 | 0.043737 | 0.043737 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16675 | 0.16675 | 0.16675 | 0.0 | 2.83 Other | | 0.03054 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175370 ave 175370 max 175370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175370 Ave neighs/atom = 87.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.226595703712, Press = -3.54509296729891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16028.939 -16028.939 -16115.105 -16115.105 333.47085 333.47085 36144.734 36144.734 1070.9225 1070.9225 30000 -16022.87 -16022.87 -16109.764 -16109.764 336.28858 336.28858 36185.605 36185.605 -929.54007 -929.54007 Loop time of 5.1025 on 1 procs for 1000 steps with 2000 atoms Performance: 16.933 ns/day, 1.417 hours/ns, 195.982 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8649 | 4.8649 | 4.8649 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024184 | 0.024184 | 0.024184 | 0.0 | 0.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1826 | 0.1826 | 0.1826 | 0.0 | 3.58 Other | | 0.0308 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175904 ave 175904 max 175904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175904 Ave neighs/atom = 87.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.254232005579, Press = -1.20467445247771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16022.87 -16022.87 -16109.764 -16109.764 336.28858 336.28858 36185.605 36185.605 -929.54007 -929.54007 31000 -16026.205 -16026.205 -16108.82 -16108.82 319.7262 319.7262 36114.572 36114.572 2710.4305 2710.4305 Loop time of 5.349 on 1 procs for 1000 steps with 2000 atoms Performance: 16.153 ns/day, 1.486 hours/ns, 186.951 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1278 | 5.1278 | 5.1278 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084014 | 0.084014 | 0.084014 | 0.0 | 1.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1065 | 0.1065 | 0.1065 | 0.0 | 1.99 Other | | 0.0306 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175124 ave 175124 max 175124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175124 Ave neighs/atom = 87.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.245114142668, Press = -3.44803034015718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16026.205 -16026.205 -16108.82 -16108.82 319.7262 319.7262 36114.572 36114.572 2710.4305 2710.4305 32000 -16023.043 -16023.043 -16112.708 -16112.708 347.01481 347.01481 36241.91 36241.91 -3884.4565 -3884.4565 Loop time of 4.46812 on 1 procs for 1000 steps with 2000 atoms Performance: 19.337 ns/day, 1.241 hours/ns, 223.808 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3266 | 4.3266 | 4.3266 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024131 | 0.024131 | 0.024131 | 0.0 | 0.54 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10668 | 0.10668 | 0.10668 | 0.0 | 2.39 Other | | 0.01064 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176438 ave 176438 max 176438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176438 Ave neighs/atom = 88.219 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.297595683007, Press = -2.0022517561244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16023.043 -16023.043 -16112.708 -16112.708 347.01481 347.01481 36241.91 36241.91 -3884.4565 -3884.4565 33000 -16026.02 -16026.02 -16112.203 -16112.203 333.53635 333.53635 36134.522 36134.522 1762.753 1762.753 Loop time of 5.12568 on 1 procs for 1000 steps with 2000 atoms Performance: 16.856 ns/day, 1.424 hours/ns, 195.096 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9035 | 4.9035 | 4.9035 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044625 | 0.044625 | 0.044625 | 0.0 | 0.87 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14691 | 0.14691 | 0.14691 | 0.0 | 2.87 Other | | 0.03067 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174160 ave 174160 max 174160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174160 Ave neighs/atom = 87.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.31001530214, Press = -1.4999087598858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16026.02 -16026.02 -16112.203 -16112.203 333.53635 333.53635 36134.522 36134.522 1762.753 1762.753 34000 -16025.365 -16025.365 -16112.604 -16112.604 337.62394 337.62394 36187.786 36187.786 -1084.5608 -1084.5608 Loop time of 5.29918 on 1 procs for 1000 steps with 2000 atoms Performance: 16.304 ns/day, 1.472 hours/ns, 188.708 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0786 | 5.0786 | 5.0786 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024003 | 0.024003 | 0.024003 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18597 | 0.18597 | 0.18597 | 0.0 | 3.51 Other | | 0.01057 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176116 ave 176116 max 176116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176116 Ave neighs/atom = 88.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.428802996887, Press = -2.85517973972959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16025.365 -16025.365 -16112.604 -16112.604 337.62394 337.62394 36187.786 36187.786 -1084.5608 -1084.5608 35000 -16027.621 -16027.621 -16114.253 -16114.253 335.27525 335.27525 36155.835 36155.835 441.47904 441.47904 Loop time of 5.79149 on 1 procs for 1000 steps with 2000 atoms Performance: 14.918 ns/day, 1.609 hours/ns, 172.667 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5661 | 5.5661 | 5.5661 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064408 | 0.064408 | 0.064408 | 0.0 | 1.11 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10747 | 0.10747 | 0.10747 | 0.0 | 1.86 Other | | 0.05343 | | | 0.92 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175276 ave 175276 max 175276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175276 Ave neighs/atom = 87.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.398751260452, Press = -1.18461345875932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16027.621 -16027.621 -16114.253 -16114.253 335.27525 335.27525 36155.835 36155.835 441.47904 441.47904 36000 -16024.071 -16024.071 -16113.58 -16113.58 346.40783 346.40783 36161.455 36161.455 319.03872 319.03872 Loop time of 5.03709 on 1 procs for 1000 steps with 2000 atoms Performance: 17.153 ns/day, 1.399 hours/ns, 198.527 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8952 | 4.8952 | 4.8952 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023782 | 0.023782 | 0.023782 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1076 | 0.1076 | 0.1076 | 0.0 | 2.14 Other | | 0.01045 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175738 ave 175738 max 175738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175738 Ave neighs/atom = 87.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.426958216899, Press = -2.73706552103709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16024.071 -16024.071 -16113.58 -16113.58 346.40783 346.40783 36161.455 36161.455 319.03872 319.03872 37000 -16027.351 -16027.351 -16112.977 -16112.977 331.38376 331.38376 36203.101 36203.101 -1925.999 -1925.999 Loop time of 4.40675 on 1 procs for 1000 steps with 2000 atoms Performance: 19.606 ns/day, 1.224 hours/ns, 226.924 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1671 | 4.1671 | 4.1671 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043646 | 0.043646 | 0.043646 | 0.0 | 0.99 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18559 | 0.18559 | 0.18559 | 0.0 | 4.21 Other | | 0.01038 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175786 ave 175786 max 175786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175786 Ave neighs/atom = 87.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.498748863041, Press = -0.147197275730883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16027.351 -16027.351 -16112.977 -16112.977 331.38376 331.38376 36203.101 36203.101 -1925.999 -1925.999 38000 -16028.507 -16028.507 -16112.751 -16112.751 326.03496 326.03496 36109.913 36109.913 2947.6943 2947.6943 Loop time of 5.23604 on 1 procs for 1000 steps with 2000 atoms Performance: 16.501 ns/day, 1.454 hours/ns, 190.984 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0747 | 5.0747 | 5.0747 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023613 | 0.023613 | 0.023613 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12704 | 0.12704 | 0.12704 | 0.0 | 2.43 Other | | 0.01064 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174912 ave 174912 max 174912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174912 Ave neighs/atom = 87.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.488602106363, Press = -2.67616121287641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16028.507 -16028.507 -16112.751 -16112.751 326.03496 326.03496 36109.913 36109.913 2947.6943 2947.6943 39000 -16026.589 -16026.589 -16113.404 -16113.404 335.98311 335.98311 36202.151 36202.151 -1851.0054 -1851.0054 Loop time of 5.37721 on 1 procs for 1000 steps with 2000 atoms Performance: 16.068 ns/day, 1.494 hours/ns, 185.970 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0953 | 5.0953 | 5.0953 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063971 | 0.063971 | 0.063971 | 0.0 | 1.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20726 | 0.20726 | 0.20726 | 0.0 | 3.85 Other | | 0.01066 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176606 ave 176606 max 176606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176606 Ave neighs/atom = 88.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.518274623914, Press = -1.51587580677194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16026.589 -16026.589 -16113.404 -16113.404 335.98311 335.98311 36202.151 36202.151 -1851.0054 -1851.0054 40000 -16028.047 -16028.047 -16113.878 -16113.878 332.17527 332.17527 36137.288 36137.288 1513.6949 1513.6949 Loop time of 5.73442 on 1 procs for 1000 steps with 2000 atoms Performance: 15.067 ns/day, 1.593 hours/ns, 174.385 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5331 | 5.5331 | 5.5331 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043783 | 0.043783 | 0.043783 | 0.0 | 0.76 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12695 | 0.12695 | 0.12695 | 0.0 | 2.21 Other | | 0.0306 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175060 ave 175060 max 175060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175060 Ave neighs/atom = 87.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.473059620827, Press = -1.35091885627105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16028.047 -16028.047 -16113.878 -16113.878 332.17527 332.17527 36137.288 36137.288 1513.6949 1513.6949 41000 -16026.56 -16026.56 -16111.478 -16111.478 328.64112 328.64112 36190.781 36190.781 -1230.775 -1230.775 Loop time of 5.86416 on 1 procs for 1000 steps with 2000 atoms Performance: 14.734 ns/day, 1.629 hours/ns, 170.527 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7025 | 5.7025 | 5.7025 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023979 | 0.023979 | 0.023979 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10703 | 0.10703 | 0.10703 | 0.0 | 1.83 Other | | 0.0306 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176024 ave 176024 max 176024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176024 Ave neighs/atom = 88.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.40101526688, Press = -2.23654667762645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16026.56 -16026.56 -16111.478 -16111.478 328.64112 328.64112 36190.781 36190.781 -1230.775 -1230.775 42000 -16028.032 -16028.032 -16113.89 -16113.89 332.27839 332.27839 36135.775 36135.775 1571.4145 1571.4145 Loop time of 5.32713 on 1 procs for 1000 steps with 2000 atoms Performance: 16.219 ns/day, 1.480 hours/ns, 187.718 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.064 | 5.064 | 5.064 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063952 | 0.063952 | 0.063952 | 0.0 | 1.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18852 | 0.18852 | 0.18852 | 0.0 | 3.54 Other | | 0.01063 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175214 ave 175214 max 175214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175214 Ave neighs/atom = 87.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.37620274688, Press = -0.101128179208067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16028.032 -16028.032 -16113.89 -16113.89 332.27839 332.27839 36135.775 36135.775 1571.4145 1571.4145 43000 -16026.414 -16026.414 -16113.289 -16113.289 336.21277 336.21277 36177.519 36177.519 -635.91631 -635.91631 Loop time of 4.81764 on 1 procs for 1000 steps with 2000 atoms Performance: 17.934 ns/day, 1.338 hours/ns, 207.571 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6558 | 4.6558 | 4.6558 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043628 | 0.043628 | 0.043628 | 0.0 | 0.91 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10775 | 0.10775 | 0.10775 | 0.0 | 2.24 Other | | 0.01047 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175914 ave 175914 max 175914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175914 Ave neighs/atom = 87.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.317542192363, Press = -3.77378555930575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16026.414 -16026.414 -16113.289 -16113.289 336.21277 336.21277 36177.519 36177.519 -635.91631 -635.91631 44000 -16026.088 -16026.088 -16111.99 -16111.99 332.45066 332.45066 36173.757 36173.757 -429.43579 -429.43579 Loop time of 4.87025 on 1 procs for 1000 steps with 2000 atoms Performance: 17.740 ns/day, 1.353 hours/ns, 205.328 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6693 | 4.6693 | 4.6693 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043604 | 0.043604 | 0.043604 | 0.0 | 0.90 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14675 | 0.14675 | 0.14675 | 0.0 | 3.01 Other | | 0.0106 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175418 ave 175418 max 175418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175418 Ave neighs/atom = 87.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.242320907235, Press = -0.333363934363823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16026.088 -16026.088 -16111.99 -16111.99 332.45066 332.45066 36173.757 36173.757 -429.43579 -429.43579 45000 -16031.129 -16031.129 -16115.324 -16115.324 325.84252 325.84252 36150.191 36150.191 757.26567 757.26567 Loop time of 5.08777 on 1 procs for 1000 steps with 2000 atoms Performance: 16.982 ns/day, 1.413 hours/ns, 196.550 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9455 | 4.9455 | 4.9455 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023508 | 0.023508 | 0.023508 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10816 | 0.10816 | 0.10816 | 0.0 | 2.13 Other | | 0.01055 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175456 ave 175456 max 175456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175456 Ave neighs/atom = 87.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.202294107956, Press = -1.72423883153785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16031.129 -16031.129 -16115.324 -16115.324 325.84252 325.84252 36150.191 36150.191 757.26567 757.26567 46000 -16026.234 -16026.234 -16113.527 -16113.527 337.83557 337.83557 36190.486 36190.486 -1193.1084 -1193.1084 Loop time of 5.34016 on 1 procs for 1000 steps with 2000 atoms Performance: 16.179 ns/day, 1.483 hours/ns, 187.260 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1178 | 5.1178 | 5.1178 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043701 | 0.043701 | 0.043701 | 0.0 | 0.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16819 | 0.16819 | 0.16819 | 0.0 | 3.15 Other | | 0.01039 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175870 ave 175870 max 175870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175870 Ave neighs/atom = 87.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.222810504127, Press = -1.12353982563402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16026.234 -16026.234 -16113.527 -16113.527 337.83557 337.83557 36190.486 36190.486 -1193.1084 -1193.1084 47000 -16027.609 -16027.609 -16114.338 -16114.338 335.65051 335.65051 36125.594 36125.594 2171.3635 2171.3635 Loop time of 5.15872 on 1 procs for 1000 steps with 2000 atoms Performance: 16.748 ns/day, 1.433 hours/ns, 193.846 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9763 | 4.9763 | 4.9763 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063902 | 0.063902 | 0.063902 | 0.0 | 1.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087652 | 0.087652 | 0.087652 | 0.0 | 1.70 Other | | 0.03083 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175008 ave 175008 max 175008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175008 Ave neighs/atom = 87.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.247653177313, Press = -1.36952756672504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16027.609 -16027.609 -16114.338 -16114.338 335.65051 335.65051 36125.594 36125.594 2171.3635 2171.3635 48000 -16025.595 -16025.595 -16113.326 -16113.326 339.52848 339.52848 36253.836 36253.836 -4480.3717 -4480.3717 Loop time of 5.31109 on 1 procs for 1000 steps with 2000 atoms Performance: 16.268 ns/day, 1.475 hours/ns, 188.285 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0684 | 5.0684 | 5.0684 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064023 | 0.064023 | 0.064023 | 0.0 | 1.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16794 | 0.16794 | 0.16794 | 0.0 | 3.16 Other | | 0.01066 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176256 ave 176256 max 176256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176256 Ave neighs/atom = 88.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.293468601923, Press = -2.05115988195316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16025.595 -16025.595 -16113.326 -16113.326 339.52848 339.52848 36253.836 36253.836 -4480.3717 -4480.3717 49000 -16028.366 -16028.366 -16113.259 -16113.259 328.54263 328.54263 36120.312 36120.312 2417.9888 2417.9888 Loop time of 5.55137 on 1 procs for 1000 steps with 2000 atoms Performance: 15.564 ns/day, 1.542 hours/ns, 180.136 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3891 | 5.3891 | 5.3891 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023952 | 0.023952 | 0.023952 | 0.0 | 0.43 Output | 0.02006 | 0.02006 | 0.02006 | 0.0 | 0.36 Modify | 0.10766 | 0.10766 | 0.10766 | 0.0 | 1.94 Other | | 0.01063 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174050 ave 174050 max 174050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174050 Ave neighs/atom = 87.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.260778622712, Press = -0.255836990840129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16028.366 -16028.366 -16113.259 -16113.259 328.54263 328.54263 36120.312 36120.312 2417.9888 2417.9888 50000 -16026.619 -16026.619 -16112.944 -16112.944 334.08628 334.08628 36191.839 36191.839 -1265.0989 -1265.0989 Loop time of 4.80067 on 1 procs for 1000 steps with 2000 atoms Performance: 17.997 ns/day, 1.334 hours/ns, 208.304 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6088 | 4.6088 | 4.6088 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043649 | 0.043649 | 0.043649 | 0.0 | 0.91 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13772 | 0.13772 | 0.13772 | 0.0 | 2.87 Other | | 0.01052 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176330 ave 176330 max 176330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176330 Ave neighs/atom = 88.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.227540619223, Press = -1.9977151275606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16026.619 -16026.619 -16112.944 -16112.944 334.08628 334.08628 36191.839 36191.839 -1265.0989 -1265.0989 51000 -16032.611 -16032.611 -16115.429 -16115.429 320.51246 320.51246 36153.847 36153.847 543.85165 543.85165 Loop time of 4.54076 on 1 procs for 1000 steps with 2000 atoms Performance: 19.028 ns/day, 1.261 hours/ns, 220.228 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3792 | 4.3792 | 4.3792 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023645 | 0.023645 | 0.023645 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12741 | 0.12741 | 0.12741 | 0.0 | 2.81 Other | | 0.01047 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175144 ave 175144 max 175144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175144 Ave neighs/atom = 87.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1883792012, Press = -0.521079664933511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16032.611 -16032.611 -16115.429 -16115.429 320.51246 320.51246 36153.847 36153.847 543.85165 543.85165 52000 -16028.999 -16028.999 -16113.384 -16113.384 326.5783 326.5783 36163.153 36163.153 157.47562 157.47562 Loop time of 5.50198 on 1 procs for 1000 steps with 2000 atoms Performance: 15.703 ns/day, 1.528 hours/ns, 181.753 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2405 | 5.2405 | 5.2405 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043631 | 0.043631 | 0.043631 | 0.0 | 0.79 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20731 | 0.20731 | 0.20731 | 0.0 | 3.77 Other | | 0.01052 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175708 ave 175708 max 175708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175708 Ave neighs/atom = 87.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.09121243184, Press = -1.64066158337328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16028.999 -16028.999 -16113.384 -16113.384 326.5783 326.5783 36163.153 36163.153 157.47562 157.47562 53000 -16025.031 -16025.031 -16112.831 -16112.831 339.79312 339.79312 36176.805 36176.805 -443.02581 -443.02581 Loop time of 5.06418 on 1 procs for 1000 steps with 2000 atoms Performance: 17.061 ns/day, 1.407 hours/ns, 197.465 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9001 | 4.9001 | 4.9001 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023848 | 0.023848 | 0.023848 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12962 | 0.12962 | 0.12962 | 0.0 | 2.56 Other | | 0.01056 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175732 ave 175732 max 175732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175732 Ave neighs/atom = 87.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.053656377522, Press = -0.643795402992943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16025.031 -16025.031 -16112.831 -16112.831 339.79312 339.79312 36176.805 36176.805 -443.02581 -443.02581 54000 -16027.434 -16027.434 -16112.876 -16112.876 330.67021 330.67021 36135.904 36135.904 1705.6334 1705.6334 Loop time of 4.9581 on 1 procs for 1000 steps with 2000 atoms Performance: 17.426 ns/day, 1.377 hours/ns, 201.690 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7772 | 4.7772 | 4.7772 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043562 | 0.043562 | 0.043562 | 0.0 | 0.88 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12683 | 0.12683 | 0.12683 | 0.0 | 2.56 Other | | 0.01044 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175542 ave 175542 max 175542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175542 Ave neighs/atom = 87.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.064140364916, Press = -1.69320556160871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16027.434 -16027.434 -16112.876 -16112.876 330.67021 330.67021 36135.904 36135.904 1705.6334 1705.6334 55000 -16030.678 -16030.678 -16113.707 -16113.707 321.3308 321.3308 36220.781 36220.781 -2966.9148 -2966.9148 Loop time of 4.87469 on 1 procs for 1000 steps with 2000 atoms Performance: 17.724 ns/day, 1.354 hours/ns, 205.141 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7132 | 4.7132 | 4.7132 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043748 | 0.043748 | 0.043748 | 0.0 | 0.90 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10717 | 0.10717 | 0.10717 | 0.0 | 2.20 Other | | 0.01055 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176028 ave 176028 max 176028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176028 Ave neighs/atom = 88.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.091832851389, Press = -1.02145115782772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16030.678 -16030.678 -16113.707 -16113.707 321.3308 321.3308 36220.781 36220.781 -2966.9148 -2966.9148 56000 -16023.777 -16023.777 -16112.459 -16112.459 343.2051 343.2051 36120.139 36120.139 2583.2473 2583.2473 Loop time of 4.1381 on 1 procs for 1000 steps with 2000 atoms Performance: 20.879 ns/day, 1.149 hours/ns, 241.657 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9573 | 3.9573 | 3.9573 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023738 | 0.023738 | 0.023738 | 0.0 | 0.57 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12647 | 0.12647 | 0.12647 | 0.0 | 3.06 Other | | 0.03056 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174624 ave 174624 max 174624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174624 Ave neighs/atom = 87.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.086843348596, Press = -0.625589178303104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16023.777 -16023.777 -16112.459 -16112.459 343.2051 343.2051 36120.139 36120.139 2583.2473 2583.2473 57000 -16027.27 -16027.27 -16113.574 -16113.574 334.0053 334.0053 36191.301 36191.301 -1315.4263 -1315.4263 Loop time of 5.46661 on 1 procs for 1000 steps with 2000 atoms Performance: 15.805 ns/day, 1.519 hours/ns, 182.929 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3052 | 5.3052 | 5.3052 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023751 | 0.023751 | 0.023751 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12709 | 0.12709 | 0.12709 | 0.0 | 2.32 Other | | 0.01056 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176320 ave 176320 max 176320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176320 Ave neighs/atom = 88.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.090014599782, Press = -1.41071116973111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16027.27 -16027.27 -16113.574 -16113.574 334.0053 334.0053 36191.301 36191.301 -1315.4263 -1315.4263 58000 -16027.225 -16027.225 -16115.137 -16115.137 340.22572 340.22572 36160.607 36160.607 326.00056 326.00056 Loop time of 5.34462 on 1 procs for 1000 steps with 2000 atoms Performance: 16.166 ns/day, 1.485 hours/ns, 187.104 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1214 | 5.1214 | 5.1214 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023942 | 0.023942 | 0.023942 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18845 | 0.18845 | 0.18845 | 0.0 | 3.53 Other | | 0.01078 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174972 ave 174972 max 174972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174972 Ave neighs/atom = 87.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.069995592009, Press = -0.703867444471951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16027.225 -16027.225 -16115.137 -16115.137 340.22572 340.22572 36160.607 36160.607 326.00056 326.00056 59000 -16029.918 -16029.918 -16114.647 -16114.647 327.90916 327.90916 36170.463 36170.463 -354.73348 -354.73348 Loop time of 6.36853 on 1 procs for 1000 steps with 2000 atoms Performance: 13.567 ns/day, 1.769 hours/ns, 157.022 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1657 | 6.1657 | 6.1657 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044182 | 0.044182 | 0.044182 | 0.0 | 0.69 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14795 | 0.14795 | 0.14795 | 0.0 | 2.32 Other | | 0.01065 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175626 ave 175626 max 175626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175626 Ave neighs/atom = 87.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.068032941483, Press = -1.32243187675058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16029.918 -16029.918 -16114.647 -16114.647 327.90916 327.90916 36170.463 36170.463 -354.73348 -354.73348 60000 -16025.174 -16025.174 -16111.966 -16111.966 335.8963 335.8963 36161.024 36161.024 464.64344 464.64344 Loop time of 5.40678 on 1 procs for 1000 steps with 2000 atoms Performance: 15.980 ns/day, 1.502 hours/ns, 184.953 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2047 | 5.2047 | 5.2047 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023727 | 0.023727 | 0.023727 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16777 | 0.16777 | 0.16777 | 0.0 | 3.10 Other | | 0.01053 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175424 ave 175424 max 175424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175424 Ave neighs/atom = 87.712 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.080813398163, Press = -0.438676918911385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16025.174 -16025.174 -16111.966 -16111.966 335.8963 335.8963 36161.024 36161.024 464.64344 464.64344 61000 -16030.628 -16030.628 -16116.897 -16116.897 333.86897 333.86897 36159.99 36159.99 241.77609 241.77609 Loop time of 5.60625 on 1 procs for 1000 steps with 2000 atoms Performance: 15.411 ns/day, 1.557 hours/ns, 178.372 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3139 | 5.3139 | 5.3139 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023774 | 0.023774 | 0.023774 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25794 | 0.25794 | 0.25794 | 0.0 | 4.60 Other | | 0.01057 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175724 ave 175724 max 175724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175724 Ave neighs/atom = 87.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.0835375007, Press = -1.58037984320827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16030.628 -16030.628 -16116.897 -16116.897 333.86897 333.86897 36159.99 36159.99 241.77609 241.77609 62000 -16025.692 -16025.692 -16113.436 -16113.436 339.58059 339.58059 36191.007 36191.007 -1276.9225 -1276.9225 Loop time of 4.24864 on 1 procs for 1000 steps with 2000 atoms Performance: 20.336 ns/day, 1.180 hours/ns, 235.369 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1067 | 4.1067 | 4.1067 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023615 | 0.023615 | 0.023615 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10773 | 0.10773 | 0.10773 | 0.0 | 2.54 Other | | 0.01057 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175426 ave 175426 max 175426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175426 Ave neighs/atom = 87.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.028915925967, Press = -0.514732671343068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16025.692 -16025.692 -16113.436 -16113.436 339.58059 339.58059 36191.007 36191.007 -1276.9225 -1276.9225 63000 -16028.543 -16028.543 -16114.651 -16114.651 333.24852 333.24852 36136.872 36136.872 1639.0298 1639.0298 Loop time of 4.79925 on 1 procs for 1000 steps with 2000 atoms Performance: 18.003 ns/day, 1.333 hours/ns, 208.366 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6781 | 4.6781 | 4.6781 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023884 | 0.023884 | 0.023884 | 0.0 | 0.50 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.086669 | 0.086669 | 0.086669 | 0.0 | 1.81 Other | | 0.01058 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175036 ave 175036 max 175036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175036 Ave neighs/atom = 87.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.011902891222, Press = -1.40071661164184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16028.543 -16028.543 -16114.651 -16114.651 333.24852 333.24852 36136.872 36136.872 1639.0298 1639.0298 64000 -16026.798 -16026.798 -16111.839 -16111.839 329.11911 329.11911 36203.438 36203.438 -2011.1713 -2011.1713 Loop time of 5.38413 on 1 procs for 1000 steps with 2000 atoms Performance: 16.047 ns/day, 1.496 hours/ns, 185.731 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2407 | 5.2407 | 5.2407 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023836 | 0.023836 | 0.023836 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10894 | 0.10894 | 0.10894 | 0.0 | 2.02 Other | | 0.01062 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176152 ave 176152 max 176152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176152 Ave neighs/atom = 88.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.016287780201, Press = -0.69329233244871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16026.798 -16026.798 -16111.839 -16111.839 329.11911 329.11911 36203.438 36203.438 -2011.1713 -2011.1713 65000 -16024.528 -16024.528 -16111.648 -16111.648 337.16677 337.16677 36118.948 36118.948 2504.0754 2504.0754 Loop time of 4.37821 on 1 procs for 1000 steps with 2000 atoms Performance: 19.734 ns/day, 1.216 hours/ns, 228.404 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1962 | 4.1962 | 4.1962 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043658 | 0.043658 | 0.043658 | 0.0 | 1.00 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12776 | 0.12776 | 0.12776 | 0.0 | 2.92 Other | | 0.0106 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175010 ave 175010 max 175010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175010 Ave neighs/atom = 87.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.051767620496, Press = -0.728607713824188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16024.528 -16024.528 -16111.648 -16111.648 337.16677 337.16677 36118.948 36118.948 2504.0754 2504.0754 66000 -16027.208 -16027.208 -16113.191 -16113.191 332.76028 332.76028 36194.291 36194.291 -1509.8265 -1509.8265 Loop time of 5.63682 on 1 procs for 1000 steps with 2000 atoms Performance: 15.328 ns/day, 1.566 hours/ns, 177.405 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4534 | 5.4534 | 5.4534 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043843 | 0.043843 | 0.043843 | 0.0 | 0.78 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10821 | 0.10821 | 0.10821 | 0.0 | 1.92 Other | | 0.03137 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176348 ave 176348 max 176348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176348 Ave neighs/atom = 88.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.106078433573, Press = -1.36204480291795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16027.208 -16027.208 -16113.191 -16113.191 332.76028 332.76028 36194.291 36194.291 -1509.8265 -1509.8265 67000 -16028.99 -16028.99 -16114.256 -16114.256 329.98892 329.98892 36146.405 36146.405 1000.397 1000.397 Loop time of 6.08584 on 1 procs for 1000 steps with 2000 atoms Performance: 14.197 ns/day, 1.691 hours/ns, 164.316 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8836 | 5.8836 | 5.8836 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02364 | 0.02364 | 0.02364 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16793 | 0.16793 | 0.16793 | 0.0 | 2.76 Other | | 0.01062 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174910 ave 174910 max 174910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174910 Ave neighs/atom = 87.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.122498801283, Press = -0.49657022357703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16028.99 -16028.99 -16114.256 -16114.256 329.98892 329.98892 36146.405 36146.405 1000.397 1000.397 68000 -16023.534 -16023.534 -16109.006 -16109.006 330.78497 330.78497 36171.462 36171.462 -69.459225 -69.459225 Loop time of 5.80966 on 1 procs for 1000 steps with 2000 atoms Performance: 14.872 ns/day, 1.614 hours/ns, 172.127 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5885 | 5.5885 | 5.5885 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023395 | 0.023395 | 0.023395 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18729 | 0.18729 | 0.18729 | 0.0 | 3.22 Other | | 0.0105 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175866 ave 175866 max 175866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175866 Ave neighs/atom = 87.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146261741972, Press = -1.2454039667732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16023.534 -16023.534 -16109.006 -16109.006 330.78497 330.78497 36171.462 36171.462 -69.459225 -69.459225 69000 -16028.26 -16028.26 -16113.465 -16113.465 329.75302 329.75302 36180.05 36180.05 -728.56258 -728.56258 Loop time of 3.8613 on 1 procs for 1000 steps with 2000 atoms Performance: 22.376 ns/day, 1.073 hours/ns, 258.980 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7208 | 3.7208 | 3.7208 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043545 | 0.043545 | 0.043545 | 0.0 | 1.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086511 | 0.086511 | 0.086511 | 0.0 | 2.24 Other | | 0.01042 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175478 ave 175478 max 175478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175478 Ave neighs/atom = 87.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.202525461785, Press = -0.596172688244364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16028.26 -16028.26 -16113.465 -16113.465 329.75302 329.75302 36180.05 36180.05 -728.56258 -728.56258 70000 -16025.144 -16025.144 -16115.588 -16115.588 350.02769 350.02769 36141.414 36141.414 1395.1414 1395.1414 Loop time of 4.01135 on 1 procs for 1000 steps with 2000 atoms Performance: 21.539 ns/day, 1.114 hours/ns, 249.293 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8479 | 3.8479 | 3.8479 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023628 | 0.023628 | 0.023628 | 0.0 | 0.59 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12918 | 0.12918 | 0.12918 | 0.0 | 3.22 Other | | 0.01066 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175170 ave 175170 max 175170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175170 Ave neighs/atom = 87.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.197946237322, Press = -1.1915605997519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16025.144 -16025.144 -16115.588 -16115.588 350.02769 350.02769 36141.414 36141.414 1395.1414 1395.1414 71000 -16024.963 -16024.963 -16112.483 -16112.483 338.71017 338.71017 36251.657 36251.657 -4357.2146 -4357.2146 Loop time of 5.80893 on 1 procs for 1000 steps with 2000 atoms Performance: 14.874 ns/day, 1.614 hours/ns, 172.149 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6271 | 5.6271 | 5.6271 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023906 | 0.023906 | 0.023906 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14722 | 0.14722 | 0.14722 | 0.0 | 2.53 Other | | 0.01069 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175898 ave 175898 max 175898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175898 Ave neighs/atom = 87.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.190415589126, Press = -0.582628948355672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16024.963 -16024.963 -16112.483 -16112.483 338.71017 338.71017 36251.657 36251.657 -4357.2146 -4357.2146 72000 -16025.238 -16025.238 -16113.22 -16113.22 340.49837 340.49837 36122.507 36122.507 2487.654 2487.654 Loop time of 4.69745 on 1 procs for 1000 steps with 2000 atoms Performance: 18.393 ns/day, 1.305 hours/ns, 212.881 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4551 | 4.4551 | 4.4551 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023589 | 0.023589 | 0.023589 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20812 | 0.20812 | 0.20812 | 0.0 | 4.43 Other | | 0.01058 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174218 ave 174218 max 174218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174218 Ave neighs/atom = 87.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.179887651565, Press = -0.624133012954732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16025.238 -16025.238 -16113.22 -16113.22 340.49837 340.49837 36122.507 36122.507 2487.654 2487.654 73000 -16028.749 -16028.749 -16114.254 -16114.254 330.91519 330.91519 36193.734 36193.734 -1474.6749 -1474.6749 Loop time of 4.4936 on 1 procs for 1000 steps with 2000 atoms Performance: 19.227 ns/day, 1.248 hours/ns, 222.539 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3525 | 4.3525 | 4.3525 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043507 | 0.043507 | 0.043507 | 0.0 | 0.97 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087113 | 0.087113 | 0.087113 | 0.0 | 1.94 Other | | 0.01043 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176342 ave 176342 max 176342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176342 Ave neighs/atom = 88.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.191895189691, Press = -1.03224710177112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -16028.749 -16028.749 -16114.254 -16114.254 330.91519 330.91519 36193.734 36193.734 -1474.6749 -1474.6749 74000 -16024.752 -16024.752 -16111.225 -16111.225 334.6578 334.6578 36150.096 36150.096 971.133 971.133 Loop time of 4.25599 on 1 procs for 1000 steps with 2000 atoms Performance: 20.301 ns/day, 1.182 hours/ns, 234.963 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0938 | 4.0938 | 4.0938 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023544 | 0.023544 | 0.023544 | 0.0 | 0.55 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.12817 | 0.12817 | 0.12817 | 0.0 | 3.01 Other | | 0.01046 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175004 ave 175004 max 175004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175004 Ave neighs/atom = 87.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.176530690846, Press = -0.319265511048286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -16024.752 -16024.752 -16111.225 -16111.225 334.6578 334.6578 36150.096 36150.096 971.133 971.133 75000 -16028.935 -16028.935 -16114.031 -16114.031 329.33111 329.33111 36177.501 36177.501 -638.00723 -638.00723 Loop time of 4.22003 on 1 procs for 1000 steps with 2000 atoms Performance: 20.474 ns/day, 1.172 hours/ns, 236.965 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0687 | 4.0687 | 4.0687 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023828 | 0.023828 | 0.023828 | 0.0 | 0.56 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11685 | 0.11685 | 0.11685 | 0.0 | 2.77 Other | | 0.01062 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175900 ave 175900 max 175900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175900 Ave neighs/atom = 87.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177648124204, Press = -1.4127244400246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -16028.935 -16028.935 -16114.031 -16114.031 329.33111 329.33111 36177.501 36177.501 -638.00723 -638.00723 76000 -16027.709 -16027.709 -16112.261 -16112.261 327.22523 327.22523 36161.104 36161.104 228.0812 228.0812 Loop time of 4.83872 on 1 procs for 1000 steps with 2000 atoms Performance: 17.856 ns/day, 1.344 hours/ns, 206.666 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6777 | 4.6777 | 4.6777 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023239 | 0.023239 | 0.023239 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12729 | 0.12729 | 0.12729 | 0.0 | 2.63 Other | | 0.01046 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175260 ave 175260 max 175260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175260 Ave neighs/atom = 87.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.174022504585, Press = 0.492909566513024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -16027.709 -16027.709 -16112.261 -16112.261 327.22523 327.22523 36161.104 36161.104 228.0812 228.0812 77000 -16030.486 -16030.486 -16114.308 -16114.308 324.40293 324.40293 36134.621 36134.621 1623.462 1623.462 Loop time of 5.48226 on 1 procs for 1000 steps with 2000 atoms Performance: 15.760 ns/day, 1.523 hours/ns, 182.407 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2201 | 5.2201 | 5.2201 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043842 | 0.043842 | 0.043842 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20769 | 0.20769 | 0.20769 | 0.0 | 3.79 Other | | 0.01056 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175586 ave 175586 max 175586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175586 Ave neighs/atom = 87.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.131029885248, Press = -1.64395786137661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -16030.486 -16030.486 -16114.308 -16114.308 324.40293 324.40293 36134.621 36134.621 1623.462 1623.462 78000 -16026 -16026 -16113.134 -16113.134 337.21721 337.21721 36188.351 36188.351 -1015.3047 -1015.3047 Loop time of 5.58248 on 1 procs for 1000 steps with 2000 atoms Performance: 15.477 ns/day, 1.551 hours/ns, 179.132 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4211 | 5.4211 | 5.4211 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023547 | 0.023547 | 0.023547 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1273 | 0.1273 | 0.1273 | 0.0 | 2.28 Other | | 0.01047 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176158 ave 176158 max 176158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176158 Ave neighs/atom = 88.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.10056466492, Press = -0.431505294726891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -16026 -16026 -16113.134 -16113.134 337.21721 337.21721 36188.351 36188.351 -1015.3047 -1015.3047 79000 -16029.924 -16029.924 -16113.346 -16113.346 322.85275 322.85275 36145.637 36145.637 948.79776 948.79776 Loop time of 5.55146 on 1 procs for 1000 steps with 2000 atoms Performance: 15.563 ns/day, 1.542 hours/ns, 180.133 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3903 | 5.3903 | 5.3903 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023862 | 0.023862 | 0.023862 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12664 | 0.12664 | 0.12664 | 0.0 | 2.28 Other | | 0.01062 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175232 ave 175232 max 175232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175232 Ave neighs/atom = 87.616 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.093356234941, Press = -0.815354647198786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -16029.924 -16029.924 -16113.346 -16113.346 322.85275 322.85275 36145.637 36145.637 948.79776 948.79776 80000 -16021.62 -16021.62 -16110.495 -16110.495 343.9567 343.9567 36196.908 36196.908 -1441.5549 -1441.5549 Loop time of 5.5694 on 1 procs for 1000 steps with 2000 atoms Performance: 15.513 ns/day, 1.547 hours/ns, 179.553 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3475 | 5.3475 | 5.3475 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023875 | 0.023875 | 0.023875 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16736 | 0.16736 | 0.16736 | 0.0 | 3.00 Other | | 0.03067 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175970 ave 175970 max 175970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175970 Ave neighs/atom = 87.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.126443055306, Press = -0.708816644644817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -16021.62 -16021.62 -16110.495 -16110.495 343.9567 343.9567 36196.908 36196.908 -1441.5549 -1441.5549 81000 -16027.726 -16027.726 -16114.565 -16114.565 336.07458 336.07458 36126.459 36126.459 2131.7751 2131.7751 Loop time of 5.57042 on 1 procs for 1000 steps with 2000 atoms Performance: 15.510 ns/day, 1.547 hours/ns, 179.520 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3673 | 5.3673 | 5.3673 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043811 | 0.043811 | 0.043811 | 0.0 | 0.79 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14862 | 0.14862 | 0.14862 | 0.0 | 2.67 Other | | 0.01066 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174886 ave 174886 max 174886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174886 Ave neighs/atom = 87.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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 36166.9794286327 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0