# 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 = 0.001 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_ShimKoKim_2013_NiVH__MO_612225165948_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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 2905.2951 2905.2951 1000 -10441.898 -10441.898 -10524.384 -10524.384 319.22967 319.22967 28071.997 28071.997 -1746.6929 -1746.6929 Loop time of 64.2305 on 1 procs for 1000 steps with 2000 atoms Performance: 1.345 ns/day, 17.842 hours/ns, 15.569 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.067 | 64.067 | 64.067 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026084 | 0.026084 | 0.026084 | 0.0 | 0.04 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.10595 | 0.10595 | 0.10595 | 0.0 | 0.16 Other | | 0.03124 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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) = 4.134 | 4.134 | 4.134 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 -712.0263 -712.0263 Loop time of 65.8624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.312 ns/day, 18.295 hours/ns, 15.183 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 | 65.719 | 65.719 | 65.719 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046064 | 0.046064 | 0.046064 | 0.0 | 0.07 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.086291 | 0.086291 | 0.086291 | 0.0 | 0.13 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222502.0 ave 222502 max 222502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222502 Ave neighs/atom = 111.25100 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${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) = 4.134 | 4.134 | 4.134 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 -712.0263 -712.0263 3000 -10444.915 -10444.915 -10520.059 -10520.059 290.81287 290.81287 28010.515 28010.515 1791.5517 1791.5517 Loop time of 65.7037 on 1 procs for 1000 steps with 2000 atoms Performance: 1.315 ns/day, 18.251 hours/ns, 15.220 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 | 65.53 | 65.53 | 65.53 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056359 | 0.056359 | 0.056359 | 0.0 | 0.09 Output | 6.7e-05 | 6.7e-05 | 6.7e-05 | 0.0 | 0.00 Modify | 0.08623 | 0.08623 | 0.08623 | 0.0 | 0.13 Other | | 0.03132 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222234.0 ave 222234 max 222234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222234 Ave neighs/atom = 111.11700 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${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) = 4.134 | 4.134 | 4.134 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 1791.5517 1791.5517 4000 -10444.654 -10444.654 -10517.275 -10517.275 281.04808 281.04808 28040.941 28040.941 192.58089 192.58089 Loop time of 64.06 on 1 procs for 1000 steps with 2000 atoms Performance: 1.349 ns/day, 17.794 hours/ns, 15.610 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 | 63.917 | 63.917 | 63.917 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046277 | 0.046277 | 0.046277 | 0.0 | 0.07 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.085575 | 0.085575 | 0.085575 | 0.0 | 0.13 Other | | 0.01123 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222114.0 ave 222114 max 222114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222114 Ave neighs/atom = 111.05700 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 = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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 28040.941 192.58089 192.58089 5000 -10443.647 -10443.647 -10520.943 -10520.943 299.14295 299.14295 28088.505 28088.505 -2260.2533 -2260.2533 Loop time of 64.9965 on 1 procs for 1000 steps with 2000 atoms Performance: 1.329 ns/day, 18.055 hours/ns, 15.385 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.823 | 64.823 | 64.823 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046047 | 0.046047 | 0.046047 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11599 | 0.11599 | 0.11599 | 0.0 | 0.18 Other | | 0.0113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 221982.0 ave 221982 max 221982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221982 Ave neighs/atom = 110.99100 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 294.811332621939, Press = -357.217420527933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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 -2260.2533 -2260.2533 6000 -10443.558 -10443.558 -10519.883 -10519.883 295.38835 295.38835 27980.475 27980.475 3507.9732 3507.9732 Loop time of 62.176 on 1 procs for 1000 steps with 2000 atoms Performance: 1.390 ns/day, 17.271 hours/ns, 16.083 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 | 62.009 | 62.009 | 62.009 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02613 | 0.02613 | 0.02613 | 0.0 | 0.04 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.12972 | 0.12972 | 0.12972 | 0.0 | 0.21 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222110.0 ave 222110 max 222110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222110 Ave neighs/atom = 111.05500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 292.625270653341, Press = -13.3499043489234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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 3507.9732 3507.9732 7000 -10444.393 -10444.393 -10518.323 -10518.323 286.11549 286.11549 28044.034 28044.034 -70.33013 -70.33013 Loop time of 66.028 on 1 procs for 1000 steps with 2000 atoms Performance: 1.309 ns/day, 18.341 hours/ns, 15.145 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.899 | 65.899 | 65.899 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026869 | 0.026869 | 0.026869 | 0.0 | 0.04 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.090617 | 0.090617 | 0.090617 | 0.0 | 0.14 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222390.0 ave 222390 max 222390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222390 Ave neighs/atom = 111.19500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 291.785173117946, Press = 31.8758150866591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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 -10518.323 286.11549 286.11549 28044.034 28044.034 -70.33013 -70.33013 8000 -10444.072 -10444.072 -10518.846 -10518.846 289.38614 289.38614 28061.951 28061.951 -1031.2381 -1031.2381 Loop time of 63.8732 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.743 hours/ns, 15.656 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.724 | 63.724 | 63.724 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026457 | 0.026457 | 0.026457 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.11088 | 0.11088 | 0.11088 | 0.0 | 0.17 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222084.0 ave 222084 max 222084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222084 Ave neighs/atom = 111.04200 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 292.449863229897, Press = -3.27210375126398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10444.072 -10444.072 -10518.846 -10518.846 289.38614 289.38614 28061.951 28061.951 -1031.2381 -1031.2381 9000 -10445.266 -10445.266 -10518.602 -10518.602 283.82038 283.82038 28005.57 28005.57 1896.0852 1896.0852 Loop time of 67.6853 on 1 procs for 1000 steps with 2000 atoms Performance: 1.276 ns/day, 18.801 hours/ns, 14.774 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 | 67.476 | 67.476 | 67.476 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026214 | 0.026214 | 0.026214 | 0.0 | 0.04 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.17146 | 0.17146 | 0.17146 | 0.0 | 0.25 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222048.0 ave 222048 max 222048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222048 Ave neighs/atom = 111.02400 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 292.447257004484, Press = 4.90421295036968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10445.266 -10445.266 -10518.602 -10518.602 283.82038 283.82038 28005.57 28005.57 1896.0852 1896.0852 10000 -10444.521 -10444.521 -10519.122 -10519.122 288.71398 288.71398 28052.764 28052.764 -683.36084 -683.36084 Loop time of 67.1537 on 1 procs for 1000 steps with 2000 atoms Performance: 1.287 ns/day, 18.654 hours/ns, 14.891 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.935 | 66.935 | 66.935 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046506 | 0.046506 | 0.046506 | 0.0 | 0.07 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.16075 | 0.16075 | 0.16075 | 0.0 | 0.24 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222120.0 ave 222120 max 222120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222120 Ave neighs/atom = 111.06000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 292.122331589653, Press = 14.6167333706729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10444.521 -10444.521 -10519.122 -10519.122 288.71398 288.71398 28052.764 28052.764 -683.36084 -683.36084 11000 -10446.13 -10446.13 -10523.9 -10523.9 300.97997 300.97997 28080.489 28080.489 -2379.101 -2379.101 Loop time of 66.8479 on 1 procs for 1000 steps with 2000 atoms Performance: 1.292 ns/day, 18.569 hours/ns, 14.959 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.68 | 66.68 | 66.68 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026308 | 0.026308 | 0.026308 | 0.0 | 0.04 Output | 5.2e-05 | 5.2e-05 | 5.2e-05 | 0.0 | 0.00 Modify | 0.13001 | 0.13001 | 0.13001 | 0.0 | 0.19 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222128.0 ave 222128 max 222128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222128 Ave neighs/atom = 111.06400 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 292.289155554704, Press = -8.26413917349597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10446.13 -10446.13 -10523.9 -10523.9 300.97997 300.97997 28080.489 28080.489 -2379.101 -2379.101 12000 -10443.858 -10443.858 -10521.612 -10521.612 300.91532 300.91532 27991.92 27991.92 2544.1252 2544.1252 Loop time of 68.0473 on 1 procs for 1000 steps with 2000 atoms Performance: 1.270 ns/day, 18.902 hours/ns, 14.696 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.92 | 67.92 | 67.92 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026669 | 0.026669 | 0.026669 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.0899 | 0.0899 | 0.0899 | 0.0 | 0.13 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222300.0 ave 222300 max 222300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222300 Ave neighs/atom = 111.15000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 292.399938435199, Press = 2.10009545201589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10443.858 -10443.858 -10521.612 -10521.612 300.91532 300.91532 27991.92 27991.92 2544.1252 2544.1252 13000 -10440.611 -10440.611 -10517.048 -10517.048 295.81959 295.81959 28058.813 28058.813 -436.01895 -436.01895 Loop time of 67.1067 on 1 procs for 1000 steps with 2000 atoms Performance: 1.288 ns/day, 18.641 hours/ns, 14.902 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 | 66.903 | 66.903 | 66.903 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036372 | 0.036372 | 0.036372 | 0.0 | 0.05 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.15625 | 0.15625 | 0.15625 | 0.0 | 0.23 Other | | 0.01122 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222366.0 ave 222366 max 222366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222366 Ave neighs/atom = 111.18300 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 292.618124609279, Press = 6.50415498840485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10440.611 -10440.611 -10517.048 -10517.048 295.81959 295.81959 28058.813 28058.813 -436.01895 -436.01895 14000 -10443.803 -10443.803 -10522.107 -10522.107 303.04542 303.04542 28054.058 28054.058 -657.5183 -657.5183 Loop time of 65.4607 on 1 procs for 1000 steps with 2000 atoms Performance: 1.320 ns/day, 18.184 hours/ns, 15.276 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 | 65.312 | 65.312 | 65.312 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026802 | 0.026802 | 0.026802 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.11041 | 0.11041 | 0.11041 | 0.0 | 0.17 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222088.0 ave 222088 max 222088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222088 Ave neighs/atom = 111.04400 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 292.617998944604, Press = 0.543317310835016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10443.803 -10443.803 -10522.107 -10522.107 303.04542 303.04542 28054.058 28054.058 -657.5183 -657.5183 15000 -10445.052 -10445.052 -10520.237 -10520.237 290.97338 290.97338 28022.37 28022.37 1129.5242 1129.5242 Loop time of 67.1493 on 1 procs for 1000 steps with 2000 atoms Performance: 1.287 ns/day, 18.653 hours/ns, 14.892 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.989 | 66.989 | 66.989 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027925 | 0.027925 | 0.027925 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.18 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222258.0 ave 222258 max 222258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222258 Ave neighs/atom = 111.12900 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 292.490794112602, Press = 3.68740022213695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10445.052 -10445.052 -10520.237 -10520.237 290.97338 290.97338 28022.37 28022.37 1129.5242 1129.5242 16000 -10444.201 -10444.201 -10521.451 -10521.451 298.96435 298.96435 28076.554 28076.554 -1843.8232 -1843.8232 Loop time of 64.9552 on 1 procs for 1000 steps with 2000 atoms Performance: 1.330 ns/day, 18.043 hours/ns, 15.395 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 | 64.788 | 64.788 | 64.788 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02603 | 0.02603 | 0.02603 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.13041 | 0.13041 | 0.13041 | 0.0 | 0.20 Other | | 0.0112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222210.0 ave 222210 max 222210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222210 Ave neighs/atom = 111.10500 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 292.600195485036, Press = 5.55898617175028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10444.201 -10444.201 -10521.451 -10521.451 298.96435 298.96435 28076.554 28076.554 -1843.8232 -1843.8232 17000 -10445.573 -10445.573 -10520.073 -10520.073 288.31903 288.31903 28052.924 28052.924 -687.12293 -687.12293 Loop time of 67.8717 on 1 procs for 1000 steps with 2000 atoms Performance: 1.273 ns/day, 18.853 hours/ns, 14.734 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.703 | 67.703 | 67.703 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026617 | 0.026617 | 0.026617 | 0.0 | 0.04 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.13054 | 0.13054 | 0.13054 | 0.0 | 0.19 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222180.0 ave 222180 max 222180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222180 Ave neighs/atom = 111.09000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 292.577143602442, Press = -4.64682892066797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10445.573 -10445.573 -10520.073 -10520.073 288.31903 288.31903 28052.924 28052.924 -687.12293 -687.12293 18000 -10441.982 -10441.982 -10517.821 -10517.821 293.50464 293.50464 28003.363 28003.363 2245.7683 2245.7683 Loop time of 60.5353 on 1 procs for 1000 steps with 2000 atoms Performance: 1.427 ns/day, 16.815 hours/ns, 16.519 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.407 | 60.407 | 60.407 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026419 | 0.026419 | 0.026419 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.09086 | 0.09086 | 0.09086 | 0.0 | 0.15 Other | | 0.01134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222168.0 ave 222168 max 222168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222168 Ave neighs/atom = 111.08400 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 292.804863338431, Press = 3.3121900907684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10441.982 -10441.982 -10517.821 -10517.821 293.50464 293.50464 28003.363 28003.363 2245.7683 2245.7683 19000 -10444.854 -10444.854 -10521.814 -10521.814 297.84606 297.84606 28061.358 28061.358 -1163.5867 -1163.5867 Loop time of 60.6333 on 1 procs for 1000 steps with 2000 atoms Performance: 1.425 ns/day, 16.843 hours/ns, 16.493 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.436 | 60.436 | 60.436 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026159 | 0.026159 | 0.026159 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.16027 | 0.16027 | 0.16027 | 0.0 | 0.26 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222214.0 ave 222214 max 222214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222214 Ave neighs/atom = 111.10700 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 292.887416091536, Press = 3.544140621898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10444.854 -10444.854 -10521.814 -10521.814 297.84606 297.84606 28061.358 28061.358 -1163.5867 -1163.5867 20000 -10442.102 -10442.102 -10519.796 -10519.796 300.68517 300.68517 28053.943 28053.943 -563.0766 -563.0766 Loop time of 59.2583 on 1 procs for 1000 steps with 2000 atoms Performance: 1.458 ns/day, 16.461 hours/ns, 16.875 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.12 | 59.12 | 59.12 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02622 | 0.02622 | 0.02622 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.091321 | 0.091321 | 0.091321 | 0.0 | 0.15 Other | | 0.02077 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 222260.0 ave 222260 max 222260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222260 Ave neighs/atom = 111.13000 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${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 28041.5668669298 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0