# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.031088910996914*${_u_distance} variable latticeconst_converted equal 3.031088910996914*1 lattice bcc ${latticeconst_converted} lattice bcc 3.03108891099691 Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_000 pair_coeff * * V #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27848.1293284656 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*1*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27848.1293284656*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27848.1293284656 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10524.253 -10524.253 -10600 -10600 293.15 293.15 27848.129 27848.129 2905.2976 2905.2976 1000 -10441.898 -10441.898 -10524.384 -10524.384 319.22967 319.22967 28071.997 28071.997 -1746.6929 -1746.6929 Loop time of 98.4182 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.338 hours/ns, 10.161 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.266 | 98.266 | 98.266 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03383 | 0.03383 | 0.03383 | 0.0 | 0.03 Output | 0.0001171 | 0.0001171 | 0.0001171 | 0.0 | 0.00 Modify | 0.10604 | 0.10604 | 0.10604 | 0.0 | 0.11 Other | | 0.01173 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000.0 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10441.898 -10441.898 -10524.384 -10524.384 319.22967 319.22967 28071.997 28071.997 -1746.6929 -1746.6929 2000 -10445.504 -10445.504 -10522.254 -10522.254 297.02906 297.02906 28054.604 28054.604 -712.02626 -712.02626 Loop time of 98.9244 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.479 hours/ns, 10.109 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.751 | 98.751 | 98.751 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036291 | 0.036291 | 0.036291 | 0.0 | 0.04 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.12585 | 0.12585 | 0.12585 | 0.0 | 0.13 Other | | 0.01165 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324564.0 ave 324564 max 324564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324564 Ave neighs/atom = 162.28200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10445.504 -10445.504 -10522.254 -10522.254 297.02906 297.02906 28054.604 28054.604 -712.02626 -712.02626 3000 -10444.915 -10444.915 -10520.059 -10520.059 290.81287 290.81287 28010.515 28010.515 1791.5515 1791.5515 Loop time of 93.7572 on 1 procs for 1000 steps with 2000 atoms Performance: 0.922 ns/day, 26.044 hours/ns, 10.666 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.626 | 93.626 | 93.626 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03385 | 0.03385 | 0.03385 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.086111 | 0.086111 | 0.086111 | 0.0 | 0.09 Other | | 0.01162 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324354.0 ave 324354 max 324354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324354 Ave neighs/atom = 162.17700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10444.915 -10444.915 -10520.059 -10520.059 290.81287 290.81287 28010.515 28010.515 1791.5515 1791.5515 4000 -10444.654 -10444.654 -10517.275 -10517.275 281.04808 281.04808 28040.941 28040.941 192.58121 192.58121 Loop time of 97.4966 on 1 procs for 1000 steps with 2000 atoms Performance: 0.886 ns/day, 27.082 hours/ns, 10.257 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.319 | 97.319 | 97.319 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053889 | 0.053889 | 0.053889 | 0.0 | 0.06 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.11146 | 0.11146 | 0.11146 | 0.0 | 0.11 Other | | 0.01172 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324400.0 ave 324400 max 324400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324400 Ave neighs/atom = 162.20000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10444.654 -10444.654 -10517.275 -10517.275 281.04808 281.04808 28040.941 28040.941 192.58121 192.58121 5000 -10443.647 -10443.647 -10520.943 -10520.943 299.14295 299.14295 28088.505 28088.505 -2260.2538 -2260.2538 Loop time of 94.0773 on 1 procs for 1000 steps with 2000 atoms Performance: 0.918 ns/day, 26.133 hours/ns, 10.630 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.885 | 93.885 | 93.885 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034135 | 0.034135 | 0.034135 | 0.0 | 0.04 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.12638 | 0.12638 | 0.12638 | 0.0 | 0.13 Other | | 0.03181 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323936.0 ave 323936 max 323936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323936 Ave neighs/atom = 161.96800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.811332039996, Press = -357.217233734911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10443.647 -10443.647 -10520.943 -10520.943 299.14295 299.14295 28088.505 28088.505 -2260.2538 -2260.2538 6000 -10443.558 -10443.558 -10519.883 -10519.883 295.38835 295.38835 27980.475 27980.475 3507.9729 3507.9729 Loop time of 96.8866 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.913 hours/ns, 10.321 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.668 | 96.668 | 96.668 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055185 | 0.055185 | 0.055185 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.16 Other | | 0.01186 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323992.0 ave 323992 max 323992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323992 Ave neighs/atom = 161.99600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.625270765769, Press = -13.349908370435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10443.558 -10443.558 -10519.883 -10519.883 295.38835 295.38835 27980.475 27980.475 3507.9729 3507.9729 7000 -10444.393 -10444.393 -10518.323 -10518.323 286.11548 286.11548 28044.034 28044.034 -70.329559 -70.329559 Loop time of 95.8318 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.620 hours/ns, 10.435 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.654 | 95.654 | 95.654 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033717 | 0.033717 | 0.033717 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.13267 | 0.13267 | 0.13267 | 0.0 | 0.14 Other | | 0.01164 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325426.0 ave 325426 max 325426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325426 Ave neighs/atom = 162.71300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.78517322198, Press = 31.8758204134174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10444.393 -10444.393 -10518.323 -10518.323 286.11548 286.11548 28044.034 28044.034 -70.329559 -70.329559 8000 -10444.071 -10444.071 -10518.846 -10518.846 289.38633 289.38633 28061.951 28061.951 -1031.2359 -1031.2359 Loop time of 100.057 on 1 procs for 1000 steps with 2000 atoms Performance: 0.864 ns/day, 27.794 hours/ns, 9.994 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.901 | 99.901 | 99.901 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053504 | 0.053504 | 0.053504 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090238 | 0.090238 | 0.090238 | 0.0 | 0.09 Other | | 0.01168 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324342.0 ave 324342 max 324342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324342 Ave neighs/atom = 162.17100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.449853803349, Press = -3.27212826130156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10444.071 -10444.071 -10518.846 -10518.846 289.38633 289.38633 28061.951 28061.951 -1031.2359 -1031.2359 9000 -10445.264 -10445.264 -10518.602 -10518.602 283.82271 283.82271 28005.572 28005.572 1896.0952 1896.0952 Loop time of 96.6819 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.856 hours/ns, 10.343 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.54 | 96.54 | 96.54 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033228 | 0.033228 | 0.033228 | 0.0 | 0.03 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.097228 | 0.097228 | 0.097228 | 0.0 | 0.10 Other | | 0.0116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324106.0 ave 324106 max 324106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324106 Ave neighs/atom = 162.05300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.447250192986, Press = 4.90447746050913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10445.264 -10445.264 -10518.602 -10518.602 283.82271 283.82271 28005.572 28005.572 1896.0952 1896.0952 10000 -10444.504 -10444.504 -10519.111 -10519.111 288.73752 288.73752 28052.799 28052.799 -683.95743 -683.95743 Loop time of 95.3075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.474 hours/ns, 10.492 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.132 | 95.132 | 95.132 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033214 | 0.033214 | 0.033214 | 0.0 | 0.03 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.11005 | 0.11005 | 0.11005 | 0.0 | 0.12 Other | | 0.03175 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324766.0 ave 324766 max 324766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324766 Ave neighs/atom = 162.38300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.122948684609, Press = 14.6204636412952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10444.504 -10444.504 -10519.111 -10519.111 288.73752 288.73752 28052.799 28052.799 -683.95743 -683.95743 11000 -10446.109 -10446.109 -10523.889 -10523.889 301.0159 301.0159 28080.467 28080.467 -2376.428 -2376.428 Loop time of 98.701 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.417 hours/ns, 10.132 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.506 | 98.506 | 98.506 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033267 | 0.033267 | 0.033267 | 0.0 | 0.03 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.15 Other | | 0.01167 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324114.0 ave 324114 max 324114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324114 Ave neighs/atom = 162.05700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.2908921802, Press = -8.25777392205148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10446.109 -10446.109 -10523.889 -10523.889 301.0159 301.0159 28080.467 28080.467 -2376.428 -2376.428 12000 -10443.589 -10443.589 -10521.467 -10521.467 301.39697 301.39697 27992.463 27992.463 2533.6316 2533.6316 Loop time of 95.3378 on 1 procs for 1000 steps with 2000 atoms Performance: 0.906 ns/day, 26.483 hours/ns, 10.489 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.166 | 95.166 | 95.166 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063439 | 0.063439 | 0.063439 | 0.0 | 0.07 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.090657 | 0.090657 | 0.090657 | 0.0 | 0.10 Other | | 0.01805 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324224.0 ave 324224 max 324224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324224 Ave neighs/atom = 162.11200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.427473257448, Press = 2.0656792862962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10443.589 -10443.589 -10521.467 -10521.467 301.39697 301.39697 27992.463 27992.463 2533.6316 2533.6316 13000 -10440.104 -10440.104 -10516.713 -10516.713 296.48753 296.48753 28058.606 28058.606 -384.52935 -384.52935 Loop time of 96.6322 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.842 hours/ns, 10.349 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.497 | 96.497 | 96.497 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033717 | 0.033717 | 0.033717 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.089637 | 0.089637 | 0.089637 | 0.0 | 0.09 Other | | 0.01165 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325266.0 ave 325266 max 325266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325266 Ave neighs/atom = 162.63300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.649773213368, Press = 6.97322678641216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10440.104 -10440.104 -10516.713 -10516.713 296.48753 296.48753 28058.606 28058.606 -384.52935 -384.52935 14000 -10445.642 -10445.642 -10523.08 -10523.08 299.69523 299.69523 28052.702 28052.702 -716.36734 -716.36734 Loop time of 97.3112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.031 hours/ns, 10.276 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.156 | 97.156 | 97.156 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033744 | 0.033744 | 0.033744 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11015 | 0.11015 | 0.11015 | 0.0 | 0.11 Other | | 0.01157 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324006.0 ave 324006 max 324006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324006 Ave neighs/atom = 162.00300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.885491316058, Press = 0.739218692709718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10445.642 -10445.642 -10523.08 -10523.08 299.69523 299.69523 28052.702 28052.702 -716.36734 -716.36734 15000 -10446.637 -10446.637 -10521.14 -10521.14 288.3345 288.3345 28021.076 28021.076 1080.851 1080.851 Loop time of 92.9367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.930 ns/day, 25.816 hours/ns, 10.760 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.72 | 92.72 | 92.72 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033327 | 0.033327 | 0.033327 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.15134 | 0.15134 | 0.15134 | 0.0 | 0.16 Other | | 0.03166 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324742.0 ave 324742 max 324742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324742 Ave neighs/atom = 162.37100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.781277599669, Press = 3.14432161967172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10446.637 -10446.637 -10521.14 -10521.14 288.3345 288.3345 28021.076 28021.076 1080.851 1080.851 16000 -10446.021 -10446.021 -10522.523 -10522.523 296.07195 296.07195 28063.258 28063.258 -1262.2484 -1262.2484 Loop time of 96.1503 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.708 hours/ns, 10.400 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.942 | 95.942 | 95.942 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053736 | 0.053736 | 0.053736 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.14247 | 0.14247 | 0.14247 | 0.0 | 0.15 Other | | 0.01165 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324854.0 ave 324854 max 324854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324854 Ave neighs/atom = 162.42700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.887760620174, Press = 5.89152956001531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10446.021 -10446.021 -10522.523 -10522.523 296.07195 296.07195 28063.258 28063.258 -1262.2484 -1262.2484 17000 -10442.416 -10442.416 -10518.241 -10518.241 293.44962 293.44962 28066.285 28066.285 -1170.4304 -1170.4304 Loop time of 100.401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.861 ns/day, 27.889 hours/ns, 9.960 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.27 | 100.27 | 100.27 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033385 | 0.033385 | 0.033385 | 0.0 | 0.03 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.08971 | 0.08971 | 0.08971 | 0.0 | 0.09 Other | | 0.01173 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324522.0 ave 324522 max 324522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324522 Ave neighs/atom = 162.26100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.024742535781, Press = -4.07869865790081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10442.416 -10442.416 -10518.241 -10518.241 293.44962 293.44962 28066.285 28066.285 -1170.4304 -1170.4304 18000 -10446.733 -10446.733 -10520.582 -10520.582 285.806 285.806 27996.789 27996.789 2250.977 2250.977 Loop time of 90.2389 on 1 procs for 1000 steps with 2000 atoms Performance: 0.957 ns/day, 25.066 hours/ns, 11.082 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.081 | 90.081 | 90.081 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033355 | 0.033355 | 0.033355 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.112 | 0.112 | 0.112 | 0.0 | 0.12 Other | | 0.01263 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324172.0 ave 324172 max 324172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324172 Ave neighs/atom = 162.08600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.178985948412, Press = 2.35239501205332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10446.733 -10446.733 -10520.582 -10520.582 285.806 285.806 27996.789 27996.789 2250.977 2250.977 19000 -10444.911 -10444.911 -10521.906 -10521.906 297.97874 297.97874 28055.607 28055.607 -857.60122 -857.60122 Loop time of 90.1765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.958 ns/day, 25.049 hours/ns, 11.089 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.981 | 89.981 | 89.981 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053541 | 0.053541 | 0.053541 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.1301 | 0.1301 | 0.1301 | 0.0 | 0.14 Other | | 0.01165 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325038.0 ave 325038 max 325038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325038 Ave neighs/atom = 162.51900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134481295918, Press = 3.6993237425085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10444.911 -10444.911 -10521.906 -10521.906 297.97874 297.97874 28055.607 28055.607 -857.60122 -857.60122 20000 -10440.784 -10440.784 -10519.201 -10519.201 303.48008 303.48008 28058.29 28058.29 -711.7111 -711.7111 Loop time of 86.7708 on 1 procs for 1000 steps with 2000 atoms Performance: 0.996 ns/day, 24.103 hours/ns, 11.525 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.616 | 86.616 | 86.616 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033692 | 0.033692 | 0.033692 | 0.0 | 0.04 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.10971 | 0.10971 | 0.10971 | 0.0 | 0.13 Other | | 0.01166 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324542.0 ave 324542 max 324542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324542 Ave neighs/atom = 162.27100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.149756362792, Press = 0.316508039069665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10440.784 -10440.784 -10519.201 -10519.201 303.48008 303.48008 28058.29 28058.29 -711.7111 -711.7111 21000 -10445.802 -10445.802 -10520.525 -10520.525 289.18716 289.18716 28028.195 28028.195 694.24777 694.24777 Loop time of 90.7548 on 1 procs for 1000 steps with 2000 atoms Performance: 0.952 ns/day, 25.210 hours/ns, 11.019 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.599 | 90.599 | 90.599 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034091 | 0.034091 | 0.034091 | 0.0 | 0.04 Output | 5.45e-05 | 5.45e-05 | 5.45e-05 | 0.0 | 0.00 Modify | 0.090142 | 0.090142 | 0.090142 | 0.0 | 0.10 Other | | 0.03167 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324020.0 ave 324020 max 324020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324020 Ave neighs/atom = 162.01000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.308028164404, Press = 1.45159290711143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10445.802 -10445.802 -10520.525 -10520.525 289.18716 289.18716 28028.195 28028.195 694.24777 694.24777 22000 -10441.343 -10441.343 -10519.606 -10519.606 302.88695 302.88695 28052.419 28052.419 -448.89657 -448.89657 Loop time of 90.5919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.954 ns/day, 25.164 hours/ns, 11.039 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.437 | 90.437 | 90.437 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033497 | 0.033497 | 0.033497 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10962 | 0.10962 | 0.10962 | 0.0 | 0.12 Other | | 0.01162 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324562.0 ave 324562 max 324562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324562 Ave neighs/atom = 162.28100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.364294577328, Press = 1.66209167869639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10441.343 -10441.343 -10519.606 -10519.606 302.88695 302.88695 28052.419 28052.419 -448.89657 -448.89657 23000 -10445.217 -10445.217 -10519.817 -10519.817 288.70916 288.70916 28046.611 28046.611 -216.2688 -216.2688 Loop time of 87.7333 on 1 procs for 1000 steps with 2000 atoms Performance: 0.985 ns/day, 24.370 hours/ns, 11.398 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.539 | 87.539 | 87.539 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053181 | 0.053181 | 0.053181 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.1297 | 0.1297 | 0.1297 | 0.0 | 0.15 Other | | 0.01153 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324122.0 ave 324122 max 324122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324122 Ave neighs/atom = 162.06100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.485536479853, Press = 0.117743365218203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10445.217 -10445.217 -10519.817 -10519.817 288.70916 288.70916 28046.611 28046.611 -216.2688 -216.2688 24000 -10443.796 -10443.796 -10520.136 -10520.136 295.44377 295.44377 28023.994 28023.994 1072.1208 1072.1208 Loop time of 86.4157 on 1 procs for 1000 steps with 2000 atoms Performance: 1.000 ns/day, 24.004 hours/ns, 11.572 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.261 | 86.261 | 86.261 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033183 | 0.033183 | 0.033183 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11008 | 0.11008 | 0.11008 | 0.0 | 0.13 Other | | 0.01164 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324310.0 ave 324310 max 324310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324310 Ave neighs/atom = 162.15500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.460789590663, Press = 1.57044113566109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10443.796 -10443.796 -10520.136 -10520.136 295.44377 295.44377 28023.994 28023.994 1072.1208 1072.1208 25000 -10445.339 -10445.339 -10520.75 -10520.75 291.84965 291.84965 28057.828 28057.828 -969.73139 -969.73139 Loop time of 89.8477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.962 ns/day, 24.958 hours/ns, 11.130 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.691 | 89.691 | 89.691 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033351 | 0.033351 | 0.033351 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11145 | 0.11145 | 0.11145 | 0.0 | 0.12 Other | | 0.01168 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324834.0 ave 324834 max 324834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324834 Ave neighs/atom = 162.41700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.495142333182, Press = 2.41480706690911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10445.339 -10445.339 -10520.75 -10520.75 291.84965 291.84965 28057.828 28057.828 -969.73139 -969.73139 26000 -10442.905 -10442.905 -10519.189 -10519.189 295.22841 295.22841 28067.568 28067.568 -1231.7946 -1231.7946 Loop time of 82.8505 on 1 procs for 1000 steps with 2000 atoms Performance: 1.043 ns/day, 23.014 hours/ns, 12.070 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.715 | 82.715 | 82.715 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033509 | 0.033509 | 0.033509 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090309 | 0.090309 | 0.090309 | 0.0 | 0.11 Other | | 0.01165 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324558.0 ave 324558 max 324558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324558 Ave neighs/atom = 162.27900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.573925884913, Press = -1.8060614357066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10442.905 -10442.905 -10519.189 -10519.189 295.22841 295.22841 28067.568 28067.568 -1231.7946 -1231.7946 27000 -10444.143 -10444.143 -10520.952 -10520.952 297.25763 297.25763 27986.109 27986.109 2975.206 2975.206 Loop time of 115.739 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.150 hours/ns, 8.640 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.52 | 115.52 | 115.52 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093916 | 0.093916 | 0.093916 | 0.0 | 0.08 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.11045 | 0.11045 | 0.11045 | 0.0 | 0.10 Other | | 0.01191 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324142.0 ave 324142 max 324142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324142 Ave neighs/atom = 162.07100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.573547658569, Press = 1.02596010105565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10444.143 -10444.143 -10520.952 -10520.952 297.25763 297.25763 27986.109 27986.109 2975.206 2975.206 28000 -10443.494 -10443.494 -10520.243 -10520.243 297.02791 297.02791 28055.253 28055.253 -662.92931 -662.92931 Loop time of 111.326 on 1 procs for 1000 steps with 2000 atoms Performance: 0.776 ns/day, 30.924 hours/ns, 8.983 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.13 | 111.13 | 111.13 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053368 | 0.053368 | 0.053368 | 0.0 | 0.05 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.12848 | 0.12848 | 0.12848 | 0.0 | 0.12 Other | | 0.01173 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325058.0 ave 325058 max 325058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325058 Ave neighs/atom = 162.52900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.671295305808, Press = 1.9593435994499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10443.494 -10443.494 -10520.243 -10520.243 297.02791 297.02791 28055.253 28055.253 -662.92931 -662.92931 29000 -10446.425 -10446.425 -10522.302 -10522.302 293.64835 293.64835 28047.014 28047.014 -531.71374 -531.71374 Loop time of 112.93 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.369 hours/ns, 8.855 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.73 | 112.73 | 112.73 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053397 | 0.053397 | 0.053397 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11002 | 0.11002 | 0.11002 | 0.0 | 0.10 Other | | 0.03173 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324140.0 ave 324140 max 324140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324140 Ave neighs/atom = 162.07000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.587128519817, Press = -0.016079747555509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10446.425 -10446.425 -10522.302 -10522.302 293.64835 293.64835 28047.014 28047.014 -531.71374 -531.71374 30000 -10445.827 -10445.827 -10522.559 -10522.559 296.96105 296.96105 28023.391 28023.391 728.58834 728.58834 Loop time of 115.768 on 1 procs for 1000 steps with 2000 atoms Performance: 0.746 ns/day, 32.158 hours/ns, 8.638 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.54 | 115.54 | 115.54 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033356 | 0.033356 | 0.033356 | 0.0 | 0.03 Output | 5.23e-05 | 5.23e-05 | 5.23e-05 | 0.0 | 0.00 Modify | 0.1605 | 0.1605 | 0.1605 | 0.0 | 0.14 Other | | 0.03175 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324840.0 ave 324840 max 324840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324840 Ave neighs/atom = 162.42000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.566338663034, Press = 0.387870259674626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10445.827 -10445.827 -10522.559 -10522.559 296.96105 296.96105 28023.391 28023.391 728.58834 728.58834 31000 -10445.992 -10445.992 -10522.566 -10522.566 296.34882 296.34882 28048.409 28048.409 -521.93514 -521.93514 Loop time of 114.636 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.843 hours/ns, 8.723 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.44 | 114.44 | 114.44 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053669 | 0.053669 | 0.053669 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.13016 | 0.13016 | 0.13016 | 0.0 | 0.11 Other | | 0.01175 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325062.0 ave 325062 max 325062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325062 Ave neighs/atom = 162.53100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.436678398839, Press = 2.24878089866915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10445.992 -10445.992 -10522.566 -10522.566 296.34882 296.34882 28048.409 28048.409 -521.93514 -521.93514 32000 -10444.602 -10444.602 -10519.046 -10519.046 288.10624 288.10624 28088.484 28088.484 -2386.2966 -2386.2966 Loop time of 116.568 on 1 procs for 1000 steps with 2000 atoms Performance: 0.741 ns/day, 32.380 hours/ns, 8.579 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.34 | 116.34 | 116.34 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10374 | 0.10374 | 0.10374 | 0.0 | 0.09 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.11069 | 0.11069 | 0.11069 | 0.0 | 0.09 Other | | 0.01212 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324650.0 ave 324650 max 324650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324650 Ave neighs/atom = 162.32500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.403781883168, Press = -1.17836239944455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10444.602 -10444.602 -10519.046 -10519.046 288.10624 288.10624 28088.484 28088.484 -2386.2966 -2386.2966 33000 -10441.5 -10441.5 -10520.112 -10520.112 304.23637 304.23637 27991.667 27991.667 2995.0548 2995.0548 Loop time of 119.031 on 1 procs for 1000 steps with 2000 atoms Performance: 0.726 ns/day, 33.064 hours/ns, 8.401 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.86 | 118.86 | 118.86 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063955 | 0.063955 | 0.063955 | 0.0 | 0.05 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.092617 | 0.092617 | 0.092617 | 0.0 | 0.08 Other | | 0.01242 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323824.0 ave 323824 max 323824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323824 Ave neighs/atom = 161.91200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.350623800797, Press = -0.348571193967466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10441.5 -10441.5 -10520.112 -10520.112 304.23637 304.23637 27991.667 27991.667 2995.0548 2995.0548 34000 -10446.274 -10446.274 -10520.631 -10520.631 287.76919 287.76919 28042.546 28042.546 -256.32991 -256.32991 Loop time of 117.166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.737 ns/day, 32.546 hours/ns, 8.535 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.96 | 116.96 | 116.96 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059043 | 0.059043 | 0.059043 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.1385 | 0.1385 | 0.1385 | 0.0 | 0.12 Other | | 0.01189 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325462.0 ave 325462 max 325462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325462 Ave neighs/atom = 162.73100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.411299736039, Press = 1.26656826349453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10446.274 -10446.274 -10520.631 -10520.631 287.76919 287.76919 28042.546 28042.546 -256.32991 -256.32991 35000 -10447.508 -10447.508 -10522.086 -10522.086 288.6269 288.6269 28044.239 28044.239 -294.43132 -294.43132 Loop time of 115.28 on 1 procs for 1000 steps with 2000 atoms Performance: 0.749 ns/day, 32.022 hours/ns, 8.675 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.06 | 115.06 | 115.06 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033494 | 0.033494 | 0.033494 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.17026 | 0.17026 | 0.17026 | 0.0 | 0.15 Other | | 0.01174 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324674.0 ave 324674 max 324674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324674 Ave neighs/atom = 162.33700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.401188360557, Press = 0.352779259541841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10447.508 -10447.508 -10522.086 -10522.086 288.6269 288.6269 28044.239 28044.239 -294.43132 -294.43132 36000 -10444.433 -10444.433 -10520.533 -10520.533 294.51605 294.51605 28033.442 28033.442 481.36332 481.36332 Loop time of 115.74 on 1 procs for 1000 steps with 2000 atoms Performance: 0.746 ns/day, 32.150 hours/ns, 8.640 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.46 | 115.46 | 115.46 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0535 | 0.0535 | 0.0535 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.19096 | 0.19096 | 0.19096 | 0.0 | 0.16 Other | | 0.03195 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324632.0 ave 324632 max 324632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324632 Ave neighs/atom = 162.31600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.369998489649, Press = 0.469653597398797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10444.433 -10444.433 -10520.533 -10520.533 294.51605 294.51605 28033.442 28033.442 481.36332 481.36332 37000 -10445.285 -10445.285 -10521.906 -10521.906 296.53282 296.53282 28055.513 28055.513 -799.58316 -799.58316 Loop time of 113.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.758 ns/day, 31.656 hours/ns, 8.775 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.73 | 113.73 | 113.73 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073717 | 0.073717 | 0.073717 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.14976 | 0.14976 | 0.14976 | 0.0 | 0.13 Other | | 0.01167 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324666.0 ave 324666 max 324666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324666 Ave neighs/atom = 162.33300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.271365939037, Press = 1.74532360661111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10445.285 -10445.285 -10521.906 -10521.906 296.53282 296.53282 28055.513 28055.513 -799.58316 -799.58316 38000 -10441.95 -10441.95 -10517.992 -10517.992 294.29251 294.29251 28078.979 28078.979 -1922.2112 -1922.2112 Loop time of 114.09 on 1 procs for 1000 steps with 2000 atoms Performance: 0.757 ns/day, 31.692 hours/ns, 8.765 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.9 | 113.9 | 113.9 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033456 | 0.033456 | 0.033456 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.13978 | 0.13978 | 0.13978 | 0.0 | 0.12 Other | | 0.01167 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324542.0 ave 324542 max 324542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324542 Ave neighs/atom = 162.27100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.271322458947, Press = -1.4644253915875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10441.95 -10441.95 -10517.992 -10517.992 294.29251 294.29251 28078.979 28078.979 -1922.2112 -1922.2112 39000 -10444.939 -10444.939 -10522.264 -10522.264 299.25381 299.25381 27989.481 27989.481 2656.8651 2656.8651 Loop time of 118.392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.730 ns/day, 32.887 hours/ns, 8.447 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.14 | 118.14 | 118.14 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074087 | 0.074087 | 0.074087 | 0.0 | 0.06 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.16992 | 0.16992 | 0.16992 | 0.0 | 0.14 Other | | 0.0119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323990.0 ave 323990 max 323990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323990 Ave neighs/atom = 161.99500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 28041.8509217492 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0