# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -10513.917 -10513.917 -10600 -10600 333.15 333.15 27848.129 27848.129 3301.7221 3301.7221 1000 -10419.039 -10419.039 -10513.294 -10513.294 364.77651 364.77651 28027.658 28027.658 2348.3927 2348.3927 Loop time of 100.577 on 1 procs for 1000 steps with 2000 atoms Performance: 0.859 ns/day, 27.938 hours/ns, 9.943 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.38 | 100.38 | 100.38 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033641 | 0.033641 | 0.033641 | 0.0 | 0.03 Output | 5.37e-05 | 5.37e-05 | 5.37e-05 | 0.0 | 0.00 Modify | 0.12828 | 0.12828 | 0.12828 | 0.0 | 0.13 Other | | 0.03193 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10419.039 -10419.039 -10513.294 -10513.294 364.77651 364.77651 28027.658 28027.658 2348.3927 2348.3927 2000 -10424.62 -10424.62 -10506.748 -10506.748 317.84249 317.84249 28034.466 28034.466 2071.0466 2071.0466 Loop time of 92.6106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.933 ns/day, 25.725 hours/ns, 10.798 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.434 | 92.434 | 92.434 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034117 | 0.034117 | 0.034117 | 0.0 | 0.04 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.12516 | 0.12516 | 0.12516 | 0.0 | 0.14 Other | | 0.01713 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324046.0 ave 324046 max 324046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324046 Ave neighs/atom = 162.02300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10424.62 -10424.62 -10506.748 -10506.748 317.84249 317.84249 28034.466 28034.466 2071.0466 2071.0466 3000 -10422.723 -10422.723 -10508.993 -10508.993 333.87304 333.87304 28057.55 28057.55 510.32484 510.32484 Loop time of 95.4344 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.510 hours/ns, 10.478 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.303 | 95.303 | 95.303 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033518 | 0.033518 | 0.033518 | 0.0 | 0.04 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.085489 | 0.085489 | 0.085489 | 0.0 | 0.09 Other | | 0.01193 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322902.0 ave 322902 max 322902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322902 Ave neighs/atom = 161.45100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10422.723 -10422.723 -10508.993 -10508.993 333.87304 333.87304 28057.55 28057.55 510.32484 510.32484 4000 -10422.385 -10422.385 -10511.355 -10511.355 344.32423 344.32423 28061.18 28061.18 850.00051 850.00051 Loop time of 94.0654 on 1 procs for 1000 steps with 2000 atoms Performance: 0.919 ns/day, 26.129 hours/ns, 10.631 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.914 | 93.914 | 93.914 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033529 | 0.033529 | 0.033529 | 0.0 | 0.04 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.1054 | 0.1054 | 0.1054 | 0.0 | 0.11 Other | | 0.01244 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322668.0 ave 322668 max 322668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322668 Ave neighs/atom = 161.33400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10422.385 -10422.385 -10511.355 -10511.355 344.32423 344.32423 28061.18 28061.18 850.00051 850.00051 5000 -10421.429 -10421.429 -10509.801 -10509.801 342.01002 342.01002 28089.009 28089.009 -1149.3638 -1149.3638 Loop time of 94.5942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.913 ns/day, 26.276 hours/ns, 10.571 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.439 | 94.439 | 94.439 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033645 | 0.033645 | 0.033645 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.10954 | 0.10954 | 0.10954 | 0.0 | 0.12 Other | | 0.01193 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323574.0 ave 323574 max 323574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323574 Ave neighs/atom = 161.78700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 330.896996239103, Press = -1278.18860344456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10421.429 -10421.429 -10509.801 -10509.801 342.01002 342.01002 28089.009 28089.009 -1149.3638 -1149.3638 6000 -10422.951 -10422.951 -10507.778 -10507.778 328.2908 328.2908 28126.211 28126.211 -3099.8578 -3099.8578 Loop time of 91.5367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.944 ns/day, 25.427 hours/ns, 10.925 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.38 | 91.38 | 91.38 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034142 | 0.034142 | 0.034142 | 0.0 | 0.04 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.11054 | 0.11054 | 0.11054 | 0.0 | 0.12 Other | | 0.01209 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322784.0 ave 322784 max 322784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322784 Ave neighs/atom = 161.39200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.199187508845, Press = -113.644999838722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10422.951 -10422.951 -10507.778 -10507.778 328.2908 328.2908 28126.211 28126.211 -3099.8578 -3099.8578 7000 -10422.239 -10422.239 -10506.024 -10506.024 324.25463 324.25463 28112.668 28112.668 -2003.3873 -2003.3873 Loop time of 94.7576 on 1 procs for 1000 steps with 2000 atoms Performance: 0.912 ns/day, 26.322 hours/ns, 10.553 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.625 | 94.625 | 94.625 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032985 | 0.032985 | 0.032985 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.088386 | 0.088386 | 0.088386 | 0.0 | 0.09 Other | | 0.01161 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321650.0 ave 321650 max 321650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321650 Ave neighs/atom = 160.82500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.650246191064, Press = -28.6098635596979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10422.239 -10422.239 -10506.024 -10506.024 324.25463 324.25463 28112.668 28112.668 -2003.3873 -2003.3873 8000 -10424.795 -10424.795 -10511.918 -10511.918 337.17504 337.17504 28096.038 28096.038 -1554.114 -1554.114 Loop time of 98.445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.346 hours/ns, 10.158 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.29 | 98.29 | 98.29 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033579 | 0.033579 | 0.033579 | 0.0 | 0.03 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.08962 | 0.08962 | 0.08962 | 0.0 | 0.09 Other | | 0.0318 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321770.0 ave 321770 max 321770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321770 Ave neighs/atom = 160.88500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.024630597607, Press = -6.32456881477954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10424.795 -10424.795 -10511.918 -10511.918 337.17504 337.17504 28096.038 28096.038 -1554.114 -1554.114 9000 -10422.396 -10422.396 -10508.623 -10508.623 333.70849 333.70849 28089.308 28089.308 -956.06801 -956.06801 Loop time of 96.2842 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.746 hours/ns, 10.386 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.06 | 96.06 | 96.06 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073402 | 0.073402 | 0.073402 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.12 Other | | 0.03193 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322908.0 ave 322908 max 322908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322908 Ave neighs/atom = 161.45400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.218478267229, Press = -2.70820563839772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10422.396 -10422.396 -10508.623 -10508.623 333.70849 333.70849 28089.308 28089.308 -956.06801 -956.06801 10000 -10422.836 -10422.836 -10508.95 -10508.95 333.27019 333.27019 28074.402 28074.402 -13.325964 -13.325964 Loop time of 96.1844 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.718 hours/ns, 10.397 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.05 | 96.05 | 96.05 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033601 | 0.033601 | 0.033601 | 0.0 | 0.03 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.089325 | 0.089325 | 0.089325 | 0.0 | 0.09 Other | | 0.01169 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322568.0 ave 322568 max 322568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322568 Ave neighs/atom = 161.28400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.938880312121, Press = -0.997720292220972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10422.836 -10422.836 -10508.95 -10508.95 333.27019 333.27019 28074.402 28074.402 -13.325964 -13.325964 11000 -10421 -10421 -10507.162 -10507.162 333.45698 333.45698 28057.025 28057.025 929.45436 929.45436 Loop time of 97.7535 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.154 hours/ns, 10.230 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.549 | 97.549 | 97.549 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034907 | 0.034907 | 0.034907 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.14499 | 0.14499 | 0.14499 | 0.0 | 0.15 Other | | 0.02421 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322876.0 ave 322876 max 322876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322876 Ave neighs/atom = 161.43800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.818215380238, Press = 6.946564497446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10421 -10421 -10507.162 -10507.162 333.45698 333.45698 28057.025 28057.025 929.45436 929.45436 12000 -10425.621 -10425.621 -10510.41 -10510.41 328.14082 328.14082 28027.604 28027.604 2122.3747 2122.3747 Loop time of 95.7473 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.596 hours/ns, 10.444 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.602 | 95.602 | 95.602 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033494 | 0.033494 | 0.033494 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.099762 | 0.099762 | 0.099762 | 0.0 | 0.10 Other | | 0.01186 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322808.0 ave 322808 max 322808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322808 Ave neighs/atom = 161.40400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.915540898358, Press = 4.25894932872941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10425.621 -10425.621 -10510.41 -10510.41 328.14082 328.14082 28027.604 28027.604 2122.3747 2122.3747 13000 -10422.224 -10422.224 -10505.538 -10505.538 322.43184 322.43184 28028.228 28028.228 2541.9151 2541.9151 Loop time of 100.937 on 1 procs for 1000 steps with 2000 atoms Performance: 0.856 ns/day, 28.038 hours/ns, 9.907 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.78 | 100.78 | 100.78 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054346 | 0.054346 | 0.054346 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.094664 | 0.094664 | 0.094664 | 0.0 | 0.09 Other | | 0.01264 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323592.0 ave 323592 max 323592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323592 Ave neighs/atom = 161.79600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.835337500608, Press = 0.22651376742012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10422.224 -10422.224 -10505.538 -10505.538 322.43184 322.43184 28028.228 28028.228 2541.9151 2541.9151 14000 -10420.555 -10420.555 -10509.953 -10509.953 345.97881 345.97881 28038.606 28038.606 1650.9807 1650.9807 Loop time of 101.215 on 1 procs for 1000 steps with 2000 atoms Performance: 0.854 ns/day, 28.115 hours/ns, 9.880 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.02 | 101.02 | 101.02 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054291 | 0.054291 | 0.054291 | 0.0 | 0.05 Output | 6.37e-05 | 6.37e-05 | 6.37e-05 | 0.0 | 0.00 Modify | 0.1295 | 0.1295 | 0.1295 | 0.0 | 0.13 Other | | 0.0119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323128.0 ave 323128 max 323128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323128 Ave neighs/atom = 161.56400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.627283890473, Press = -2.3712975019403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10420.555 -10420.555 -10509.953 -10509.953 345.97881 345.97881 28038.606 28038.606 1650.9807 1650.9807 15000 -10420.297 -10420.297 -10507.443 -10507.443 337.2642 337.2642 28041.231 28041.231 1819.7573 1819.7573 Loop time of 97.9827 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.217 hours/ns, 10.206 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.761 | 97.761 | 97.761 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074355 | 0.074355 | 0.074355 | 0.0 | 0.08 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.13588 | 0.13588 | 0.13588 | 0.0 | 0.14 Other | | 0.01189 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323562.0 ave 323562 max 323562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323562 Ave neighs/atom = 161.78100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.623380140683, Press = -4.64469775417741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10420.297 -10420.297 -10507.443 -10507.443 337.2642 337.2642 28041.231 28041.231 1819.7573 1819.7573 16000 -10426.354 -10426.354 -10509.09 -10509.09 320.19633 320.19633 28035.241 28035.241 1658.8926 1658.8926 Loop time of 96.7954 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.888 hours/ns, 10.331 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.621 | 96.621 | 96.621 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033431 | 0.033431 | 0.033431 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.12917 | 0.12917 | 0.12917 | 0.0 | 0.13 Other | | 0.01187 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323340.0 ave 323340 max 323340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323340 Ave neighs/atom = 161.67000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.653835900767, Press = -6.14166467516584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10426.354 -10426.354 -10509.09 -10509.09 320.19633 320.19633 28035.241 28035.241 1658.8926 1658.8926 17000 -10421.873 -10421.873 -10506.853 -10506.853 328.88065 328.88065 28048.763 28048.763 1199.1072 1199.1072 Loop time of 95.5718 on 1 procs for 1000 steps with 2000 atoms Performance: 0.904 ns/day, 26.548 hours/ns, 10.463 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.397 | 95.397 | 95.397 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053605 | 0.053605 | 0.053605 | 0.0 | 0.06 Output | 4.95e-05 | 4.95e-05 | 4.95e-05 | 0.0 | 0.00 Modify | 0.10922 | 0.10922 | 0.10922 | 0.0 | 0.11 Other | | 0.01195 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323246.0 ave 323246 max 323246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323246 Ave neighs/atom = 161.62300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.586706346446, Press = -9.54032652469181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10421.873 -10421.873 -10506.853 -10506.853 328.88065 328.88065 28048.763 28048.763 1199.1072 1199.1072 18000 -10424.649 -10424.649 -10509.392 -10509.392 327.96382 327.96382 28070.16 28070.16 -102.08768 -102.08768 Loop time of 91.0325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.949 ns/day, 25.287 hours/ns, 10.985 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.897 | 90.897 | 90.897 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033617 | 0.033617 | 0.033617 | 0.0 | 0.04 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.089575 | 0.089575 | 0.089575 | 0.0 | 0.10 Other | | 0.01182 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322866.0 ave 322866 max 322866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322866 Ave neighs/atom = 161.43300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.397241162508, Press = -9.45458412495227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10424.649 -10424.649 -10509.392 -10509.392 327.96382 327.96382 28070.16 28070.16 -102.08768 -102.08768 19000 -10420.757 -10420.757 -10508.106 -10508.106 338.05107 338.05107 28086.357 28086.357 -790.65893 -790.65893 Loop time of 90.7063 on 1 procs for 1000 steps with 2000 atoms Performance: 0.953 ns/day, 25.196 hours/ns, 11.025 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.571 | 90.571 | 90.571 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033646 | 0.033646 | 0.033646 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089629 | 0.089629 | 0.089629 | 0.0 | 0.10 Other | | 0.0122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323000.0 ave 323000 max 323000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323000 Ave neighs/atom = 161.50000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.430844278573, Press = -5.51191087164703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10420.757 -10420.757 -10508.106 -10508.106 338.05107 338.05107 28086.357 28086.357 -790.65893 -790.65893 20000 -10423.513 -10423.513 -10507.394 -10507.394 324.629 324.629 28084.747 28084.747 -795.6364 -795.6364 Loop time of 92.2164 on 1 procs for 1000 steps with 2000 atoms Performance: 0.937 ns/day, 25.616 hours/ns, 10.844 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.029 | 92.029 | 92.029 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045389 | 0.045389 | 0.045389 | 0.0 | 0.05 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.11024 | 0.11024 | 0.11024 | 0.0 | 0.12 Other | | 0.03201 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322610.0 ave 322610 max 322610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322610 Ave neighs/atom = 161.30500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.543036681277, Press = -3.97533418877947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10423.513 -10423.513 -10507.394 -10507.394 324.629 324.629 28084.747 28084.747 -795.6364 -795.6364 21000 -10427.576 -10427.576 -10510.156 -10510.156 319.59528 319.59528 28082.727 28082.727 -1031.8918 -1031.8918 Loop time of 87.251 on 1 procs for 1000 steps with 2000 atoms Performance: 0.990 ns/day, 24.236 hours/ns, 11.461 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.097 | 87.097 | 87.097 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033354 | 0.033354 | 0.033354 | 0.0 | 0.04 Output | 5.49e-05 | 5.49e-05 | 5.49e-05 | 0.0 | 0.00 Modify | 0.088557 | 0.088557 | 0.088557 | 0.0 | 0.10 Other | | 0.03194 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322534.0 ave 322534 max 322534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322534 Ave neighs/atom = 161.26700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.60471117903, Press = -3.36036304525255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10427.576 -10427.576 -10510.156 -10510.156 319.59528 319.59528 28082.727 28082.727 -1031.8918 -1031.8918 22000 -10421.502 -10421.502 -10508.681 -10508.681 337.39238 337.39238 28110.497 28110.497 -2214.7735 -2214.7735 Loop time of 89.155 on 1 procs for 1000 steps with 2000 atoms Performance: 0.969 ns/day, 24.765 hours/ns, 11.216 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.96 | 88.96 | 88.96 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033639 | 0.033639 | 0.033639 | 0.0 | 0.04 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.10978 | 0.10978 | 0.10978 | 0.0 | 0.12 Other | | 0.05194 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322528.0 ave 322528 max 322528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322528 Ave neighs/atom = 161.26400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.461819400373, Press = -3.00684502347799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10421.502 -10421.502 -10508.681 -10508.681 337.39238 337.39238 28110.497 28110.497 -2214.7735 -2214.7735 23000 -10424.325 -10424.325 -10509.195 -10509.195 328.45892 328.45892 28135.871 28135.871 -3785.8431 -3785.8431 Loop time of 88.6527 on 1 procs for 1000 steps with 2000 atoms Performance: 0.975 ns/day, 24.626 hours/ns, 11.280 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.506 | 88.506 | 88.506 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033667 | 0.033667 | 0.033667 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.10132 | 0.10132 | 0.10132 | 0.0 | 0.11 Other | | 0.01181 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322326.0 ave 322326 max 322326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322326 Ave neighs/atom = 161.16300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.4495842267, Press = -0.680505002923425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10424.325 -10424.325 -10509.195 -10509.195 328.45892 328.45892 28135.871 28135.871 -3785.8431 -3785.8431 24000 -10419.078 -10419.078 -10506.002 -10506.002 336.40822 336.40822 28109.693 28109.693 -1765.9972 -1765.9972 Loop time of 89.1165 on 1 procs for 1000 steps with 2000 atoms Performance: 0.970 ns/day, 24.755 hours/ns, 11.221 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.96 | 88.96 | 88.96 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053521 | 0.053521 | 0.053521 | 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.091601 | 0.091601 | 0.091601 | 0.0 | 0.10 Other | | 0.01186 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321962.0 ave 321962 max 321962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321962 Ave neighs/atom = 160.98100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.607165594864, Press = 0.748916468026826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10419.078 -10419.078 -10506.002 -10506.002 336.40822 336.40822 28109.693 28109.693 -1765.9972 -1765.9972 25000 -10423.919 -10423.919 -10508.055 -10508.055 325.61238 325.61238 28077.701 28077.701 -411.89448 -411.89448 Loop time of 86.5767 on 1 procs for 1000 steps with 2000 atoms Performance: 0.998 ns/day, 24.049 hours/ns, 11.550 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.435 | 86.435 | 86.435 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034564 | 0.034564 | 0.034564 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.09527 | 0.09527 | 0.09527 | 0.0 | 0.11 Other | | 0.01187 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322126.0 ave 322126 max 322126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322126 Ave neighs/atom = 161.06300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.675261803777, Press = 0.372592814359834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10423.919 -10423.919 -10508.055 -10508.055 325.61238 325.61238 28077.701 28077.701 -411.89448 -411.89448 26000 -10421.84 -10421.84 -10506.808 -10506.808 328.83384 328.83384 28067.148 28067.148 283.86171 283.86171 Loop time of 81.0734 on 1 procs for 1000 steps with 2000 atoms Performance: 1.066 ns/day, 22.520 hours/ns, 12.335 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.936 | 80.936 | 80.936 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033634 | 0.033634 | 0.033634 | 0.0 | 0.04 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.089504 | 0.089504 | 0.089504 | 0.0 | 0.11 Other | | 0.01386 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322590.0 ave 322590 max 322590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322590 Ave neighs/atom = 161.29500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.613901488977, Press = -0.121295733269201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10421.84 -10421.84 -10506.808 -10506.808 328.83384 328.83384 28067.148 28067.148 283.86171 283.86171 27000 -10422.608 -10422.608 -10509.089 -10509.089 334.69247 334.69247 28056.179 28056.179 876.32744 876.32744 Loop time of 113.737 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.594 hours/ns, 8.792 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.49 | 113.49 | 113.49 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093962 | 0.093962 | 0.093962 | 0.0 | 0.08 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.14285 | 0.14285 | 0.14285 | 0.0 | 0.13 Other | | 0.01194 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322952.0 ave 322952 max 322952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322952 Ave neighs/atom = 161.47600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.617833024907, Press = -0.71390734064543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10422.608 -10422.608 -10509.089 -10509.089 334.69247 334.69247 28056.179 28056.179 876.32744 876.32744 28000 -10424.83 -10424.83 -10509.199 -10509.199 326.51733 326.51733 28013.276 28013.276 3021.0737 3021.0737 Loop time of 114.375 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.771 hours/ns, 8.743 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.22 | 114.22 | 114.22 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033764 | 0.033764 | 0.033764 | 0.0 | 0.03 Output | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.00 Modify | 0.11038 | 0.11038 | 0.11038 | 0.0 | 0.10 Other | | 0.01195 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322852.0 ave 322852 max 322852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322852 Ave neighs/atom = 161.42600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.778354928092, Press = -0.242983285201729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10424.83 -10424.83 -10509.199 -10509.199 326.51733 326.51733 28013.276 28013.276 3021.0737 3021.0737 29000 -10419.927 -10419.927 -10508.887 -10508.887 344.28514 344.28514 28004.522 28004.522 3783.7201 3783.7201 Loop time of 112.914 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.365 hours/ns, 8.856 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.73 | 112.73 | 112.73 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033592 | 0.033592 | 0.033592 | 0.0 | 0.03 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.12051 | 0.12051 | 0.12051 | 0.0 | 0.11 Other | | 0.03199 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323820.0 ave 323820 max 323820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323820 Ave neighs/atom = 161.91000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.805849337924, Press = -1.59116274637589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10419.927 -10419.927 -10508.887 -10508.887 344.28514 344.28514 28004.522 28004.522 3783.7201 3783.7201 30000 -10424.198 -10424.198 -10510.829 -10510.829 335.26928 335.26928 28039.535 28039.535 1546.1493 1546.1493 Loop time of 112.733 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.315 hours/ns, 8.870 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.55 | 112.55 | 112.55 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083901 | 0.083901 | 0.083901 | 0.0 | 0.07 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.090063 | 0.090063 | 0.090063 | 0.0 | 0.08 Other | | 0.01219 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323694.0 ave 323694 max 323694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323694 Ave neighs/atom = 161.84700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.961090688988, Press = -2.20138019140925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10424.198 -10424.198 -10510.829 -10510.829 335.26928 335.26928 28039.535 28039.535 1546.1493 1546.1493 31000 -10420.269 -10420.269 -10505.631 -10505.631 330.35934 330.35934 28060.009 28060.009 1020.8043 1020.8043 Loop time of 115.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 32.002 hours/ns, 8.680 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.97 | 114.97 | 114.97 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05538 | 0.05538 | 0.05538 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16969 | 0.16969 | 0.16969 | 0.0 | 0.15 Other | | 0.01198 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323628.0 ave 323628 max 323628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323628 Ave neighs/atom = 161.81400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.010818432454, Press = -2.60448979057731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10420.269 -10420.269 -10505.631 -10505.631 330.35934 330.35934 28060.009 28060.009 1020.8043 1020.8043 32000 -10422.923 -10422.923 -10508.772 -10508.772 332.24411 332.24411 28063.949 28063.949 323.16215 323.16215 Loop time of 114.248 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.736 hours/ns, 8.753 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.02 | 114.02 | 114.02 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054754 | 0.054754 | 0.054754 | 0.0 | 0.05 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.14232 | 0.14232 | 0.14232 | 0.0 | 0.12 Other | | 0.03345 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322996.0 ave 322996 max 322996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322996 Ave neighs/atom = 161.49800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.91610477197, Press = -2.77590975009653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10422.923 -10422.923 -10508.772 -10508.772 332.24411 332.24411 28063.949 28063.949 323.16215 323.16215 33000 -10424.113 -10424.113 -10508.356 -10508.356 326.02626 326.02626 28079.387 28079.387 -525.62739 -525.62739 Loop time of 115.681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.134 hours/ns, 8.644 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.46 | 115.46 | 115.46 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054099 | 0.054099 | 0.054099 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.11222 | 0.11222 | 0.11222 | 0.0 | 0.10 Other | | 0.05186 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322890.0 ave 322890 max 322890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322890 Ave neighs/atom = 161.44500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.8892755402, Press = -3.57268959189922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10424.113 -10424.113 -10508.356 -10508.356 326.02626 326.02626 28079.387 28079.387 -525.62739 -525.62739 34000 -10424.291 -10424.291 -10508.099 -10508.099 324.34546 324.34546 28144.947 28144.947 -4068.1107 -4068.1107 Loop time of 116.756 on 1 procs for 1000 steps with 2000 atoms Performance: 0.740 ns/day, 32.432 hours/ns, 8.565 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.46 | 116.46 | 116.46 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053922 | 0.053922 | 0.053922 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.22974 | 0.22974 | 0.22974 | 0.0 | 0.20 Other | | 0.01196 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322802.0 ave 322802 max 322802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322802 Ave neighs/atom = 161.40100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.7685612945, Press = -5.89629115412595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10424.291 -10424.291 -10508.099 -10508.099 324.34546 324.34546 28144.947 28144.947 -4068.1107 -4068.1107 35000 -10423.543 -10423.543 -10509.346 -10509.346 332.06651 332.06651 28122.309 28122.309 -2743.9075 -2743.9075 Loop time of 110.369 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.658 hours/ns, 9.060 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.19 | 110.19 | 110.19 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033535 | 0.033535 | 0.033535 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.12958 | 0.12958 | 0.12958 | 0.0 | 0.12 Other | | 0.01187 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321520.0 ave 321520 max 321520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321520 Ave neighs/atom = 160.76000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.75359484608, Press = -2.01534179237899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10423.543 -10423.543 -10509.346 -10509.346 332.06651 332.06651 28122.309 28122.309 -2743.9075 -2743.9075 36000 -10419.636 -10419.636 -10506.884 -10506.884 337.65822 337.65822 28114.86 28114.86 -2105.7937 -2105.7937 Loop time of 111.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.773 ns/day, 31.032 hours/ns, 8.951 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.56 | 111.56 | 111.56 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053884 | 0.053884 | 0.053884 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.089108 | 0.089108 | 0.089108 | 0.0 | 0.08 Other | | 0.01194 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322130.0 ave 322130 max 322130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322130 Ave neighs/atom = 161.06500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.731748645832, Press = -0.593363683530885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10419.636 -10419.636 -10506.884 -10506.884 337.65822 337.65822 28114.86 28114.86 -2105.7937 -2105.7937 37000 -10423.372 -10423.372 -10510.473 -10510.473 337.08748 337.08748 28096.789 28096.789 -1581.9311 -1581.9311 Loop time of 119.272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.724 ns/day, 33.131 hours/ns, 8.384 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.01 | 119.01 | 119.01 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05485 | 0.05485 | 0.05485 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.19261 | 0.19261 | 0.19261 | 0.0 | 0.16 Other | | 0.0119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322272.0 ave 322272 max 322272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322272 Ave neighs/atom = 161.13600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.78206805003, Press = 0.0342510288033255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10423.372 -10423.372 -10510.473 -10510.473 337.08748 337.08748 28096.789 28096.789 -1581.9311 -1581.9311 38000 -10418.99 -10418.99 -10507.543 -10507.543 342.71028 342.71028 28090.409 28090.409 -745.27002 -745.27002 Loop time of 110.709 on 1 procs for 1000 steps with 2000 atoms Performance: 0.780 ns/day, 30.753 hours/ns, 9.033 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.46 | 110.46 | 110.46 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084316 | 0.084316 | 0.084316 | 0.0 | 0.08 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.13 Other | | 0.01195 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322374.0 ave 322374 max 322374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322374 Ave neighs/atom = 161.18700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.858479108037, Press = 0.102297937938894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10418.99 -10418.99 -10507.543 -10507.543 342.71028 342.71028 28090.409 28090.409 -745.27002 -745.27002 39000 -10424.995 -10424.995 -10510.052 -10510.052 329.17908 329.17908 28077.054 28077.054 -501.30933 -501.30933 Loop time of 115.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.748 ns/day, 32.077 hours/ns, 8.660 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.25 | 115.25 | 115.25 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055017 | 0.055017 | 0.055017 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.16085 | 0.16085 | 0.16085 | 0.0 | 0.14 Other | | 0.01207 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322542.0 ave 322542 max 322542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322542 Ave neighs/atom = 161.27100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.890265975767, Press = 0.365087650080589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10424.995 -10424.995 -10510.052 -10510.052 329.17908 329.17908 28077.054 28077.054 -501.30933 -501.30933 40000 -10419.45 -10419.45 -10506.136 -10506.136 335.48086 335.48086 28066.394 28066.394 424.0409 424.0409 Loop time of 106.086 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.468 hours/ns, 9.426 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.85 | 105.85 | 105.85 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033601 | 0.033601 | 0.033601 | 0.0 | 0.03 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.18926 | 0.18926 | 0.18926 | 0.0 | 0.18 Other | | 0.0118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322982.0 ave 322982 max 322982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322982 Ave neighs/atom = 161.49100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929932270837, Press = 1.57157402567254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10419.45 -10419.45 -10506.136 -10506.136 335.48086 335.48086 28066.394 28066.394 424.0409 424.0409 41000 -10424.343 -10424.343 -10511.796 -10511.796 338.45191 338.45191 28022.967 28022.967 2211.2055 2211.2055 Loop time of 102.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.841 ns/day, 28.549 hours/ns, 9.730 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.53 | 102.53 | 102.53 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067808 | 0.067808 | 0.067808 | 0.0 | 0.07 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.16928 | 0.16928 | 0.16928 | 0.0 | 0.16 Other | | 0.01191 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322834.0 ave 322834 max 322834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322834 Ave neighs/atom = 161.41700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.943365875156, Press = 1.95357264529905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10424.343 -10424.343 -10511.796 -10511.796 338.45191 338.45191 28022.967 28022.967 2211.2055 2211.2055 42000 -10416.511 -10416.511 -10507.245 -10507.245 351.1513 351.1513 28045.573 28045.573 1520.398 1520.398 Loop time of 106.579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.605 hours/ns, 9.383 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.4 | 106.4 | 106.4 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039506 | 0.039506 | 0.039506 | 0.0 | 0.04 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.10977 | 0.10977 | 0.10977 | 0.0 | 0.10 Other | | 0.03187 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323920.0 ave 323920 max 323920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323920 Ave neighs/atom = 161.96000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 28070.4099708141 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0