# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.083469396829612*${_u_distance} variable latticeconst_converted equal 6.083469396829612*1 lattice fcc ${latticeconst_converted} lattice fcc 6.08346939682961 Lattice spacing in x,y,z = 6.08347 6.08347 6.08347 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (60.8347 60.8347 60.8347) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000455856 secs variable mass_converted equal 87.62*${_u_mass} variable mass_converted equal 87.62*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Sr__MO_964297938209_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Sr mass 1 ${mass_converted} mass 1 87.62 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 225140.684924316 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 225140.684924316/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 225140.684924316/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 225140.684924316/(1*1*${_u_distance}) variable V0_metal equal 225140.684924316/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 225140.684924316*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 225140.684924316 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 17.4319 ghost atom cutoff = 17.4319 binsize = 8.71595, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.4319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6707.5723 -6707.5723 -6838.4284 -6838.4284 253.15 253.15 225140.68 225140.68 620.81125 620.81125 1000 -6562.5077 -6562.5077 -6693.8756 -6693.8756 254.14003 254.14003 229575.3 229575.3 -139.91157 -139.91157 Loop time of 42.7969 on 1 procs for 1000 steps with 4000 atoms Performance: 2.019 ns/day, 11.888 hours/ns, 23.366 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 | 42.331 | 42.331 | 42.331 | 0.0 | 98.91 Neigh | 0.19219 | 0.19219 | 0.19219 | 0.0 | 0.45 Comm | 0.087125 | 0.087125 | 0.087125 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.16507 | 0.16507 | 0.16507 | 0.0 | 0.39 Other | | 0.02144 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50974e+06 ave 1.50974e+06 max 1.50974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1509738 Ave neighs/atom = 377.435 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6562.5077 -6562.5077 -6693.8756 -6693.8756 254.14003 254.14003 229575.3 229575.3 -139.91157 -139.91157 2000 -6568.6733 -6568.6733 -6702.8392 -6702.8392 259.55307 259.55307 229390.71 229390.71 -142.40007 -142.40007 Loop time of 43.8253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.971 ns/day, 12.174 hours/ns, 22.818 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.335 | 43.335 | 43.335 | 0.0 | 98.88 Neigh | 0.18788 | 0.18788 | 0.18788 | 0.0 | 0.43 Comm | 0.086539 | 0.086539 | 0.086539 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19446 | 0.19446 | 0.19446 | 0.0 | 0.44 Other | | 0.02149 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51234e+06 ave 1.51234e+06 max 1.51234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512344 Ave neighs/atom = 378.086 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6568.6733 -6568.6733 -6702.8392 -6702.8392 259.55307 259.55307 229390.71 229390.71 -142.40007 -142.40007 3000 -6575.1147 -6575.1147 -6709.6248 -6709.6248 260.21886 260.21886 229058.4 229058.4 -30.492189 -30.492189 Loop time of 42.2662 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.741 hours/ns, 23.660 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.798 | 41.798 | 41.798 | 0.0 | 98.89 Neigh | 0.20666 | 0.20666 | 0.20666 | 0.0 | 0.49 Comm | 0.085963 | 0.085963 | 0.085963 | 0.0 | 0.20 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.37 Other | | 0.02141 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51217e+06 ave 1.51217e+06 max 1.51217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512172 Ave neighs/atom = 378.043 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6575.1147 -6575.1147 -6709.6248 -6709.6248 260.21886 260.21886 229058.4 229058.4 -30.492189 -30.492189 4000 -6580.5373 -6580.5373 -6706.9571 -6706.9571 244.5677 244.5677 228810.43 228810.43 67.031435 67.031435 Loop time of 43.9465 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.207 hours/ns, 22.755 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.345 | 43.345 | 43.345 | 0.0 | 98.63 Neigh | 0.26007 | 0.26007 | 0.26007 | 0.0 | 0.59 Comm | 0.10628 | 0.10628 | 0.10628 | 0.0 | 0.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.21409 | 0.21409 | 0.21409 | 0.0 | 0.49 Other | | 0.02141 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51295e+06 ave 1.51295e+06 max 1.51295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512946 Ave neighs/atom = 378.236 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6580.5373 -6580.5373 -6706.9571 -6706.9571 244.5677 244.5677 228810.43 228810.43 67.031435 67.031435 5000 -6569.0604 -6569.0604 -6701.3784 -6701.3784 255.97817 255.97817 228852.6 228852.6 145.02997 145.02997 Loop time of 42.5443 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.818 hours/ns, 23.505 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.031 | 42.031 | 42.031 | 0.0 | 98.79 Neigh | 0.17059 | 0.17059 | 0.17059 | 0.0 | 0.40 Comm | 0.085963 | 0.085963 | 0.085963 | 0.0 | 0.20 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.19501 | 0.19501 | 0.19501 | 0.0 | 0.46 Other | | 0.06145 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51096e+06 ave 1.51096e+06 max 1.51096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510964 Ave neighs/atom = 377.741 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 260.346353642046, Press = -20.0288322095959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6569.0604 -6569.0604 -6701.3784 -6701.3784 255.97817 255.97817 228852.6 228852.6 145.02997 145.02997 6000 -6578.1525 -6578.1525 -6705.0814 -6705.0814 245.55274 245.55274 229171.74 229171.74 -86.651368 -86.651368 Loop time of 41.9469 on 1 procs for 1000 steps with 4000 atoms Performance: 2.060 ns/day, 11.652 hours/ns, 23.840 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.396 | 41.396 | 41.396 | 0.0 | 98.69 Neigh | 0.22187 | 0.22187 | 0.22187 | 0.0 | 0.53 Comm | 0.086285 | 0.086285 | 0.086285 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22135 | 0.22135 | 0.22135 | 0.0 | 0.53 Other | | 0.02131 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5129e+06 ave 1.5129e+06 max 1.5129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512902 Ave neighs/atom = 378.226 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.827593799199, Press = -5.92844626035389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6578.1525 -6578.1525 -6705.0814 -6705.0814 245.55274 245.55274 229171.74 229171.74 -86.651368 -86.651368 7000 -6567.2923 -6567.2923 -6703.7255 -6703.7255 263.93941 263.93941 229593.02 229593.02 -231.09512 -231.09512 Loop time of 43.1104 on 1 procs for 1000 steps with 4000 atoms Performance: 2.004 ns/day, 11.975 hours/ns, 23.196 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.493 | 42.493 | 42.493 | 0.0 | 98.57 Neigh | 0.28968 | 0.28968 | 0.28968 | 0.0 | 0.67 Comm | 0.066746 | 0.066746 | 0.066746 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23911 | 0.23911 | 0.23911 | 0.0 | 0.55 Other | | 0.02151 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51328e+06 ave 1.51328e+06 max 1.51328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513276 Ave neighs/atom = 378.319 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.262868881732, Press = 2.43010232562126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6567.2923 -6567.2923 -6703.7255 -6703.7255 263.93941 263.93941 229593.02 229593.02 -231.09512 -231.09512 8000 -6575.2217 -6575.2217 -6705.4666 -6705.4666 251.96757 251.96757 228919.72 228919.72 44.4026 44.4026 Loop time of 43.5819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.982 ns/day, 12.106 hours/ns, 22.945 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.062 | 43.062 | 43.062 | 0.0 | 98.81 Neigh | 0.17362 | 0.17362 | 0.17362 | 0.0 | 0.40 Comm | 0.066262 | 0.066262 | 0.066262 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23826 | 0.23826 | 0.23826 | 0.0 | 0.55 Other | | 0.04148 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51304e+06 ave 1.51304e+06 max 1.51304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513038 Ave neighs/atom = 378.26 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.297712813045, Press = 3.1070518193157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6575.2217 -6575.2217 -6705.4666 -6705.4666 251.96757 251.96757 228919.72 228919.72 44.4026 44.4026 9000 -6568.7513 -6568.7513 -6700.4912 -6700.4912 254.85987 254.85987 229046.02 229046.02 44.655754 44.655754 Loop time of 43.9181 on 1 procs for 1000 steps with 4000 atoms Performance: 1.967 ns/day, 12.199 hours/ns, 22.770 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.341 | 43.341 | 43.341 | 0.0 | 98.68 Neigh | 0.21055 | 0.21055 | 0.21055 | 0.0 | 0.48 Comm | 0.10636 | 0.10636 | 0.10636 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23909 | 0.23909 | 0.23909 | 0.0 | 0.54 Other | | 0.02154 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51168e+06 ave 1.51168e+06 max 1.51168e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511682 Ave neighs/atom = 377.921 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.598692971398, Press = 0.016399973245089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6568.7513 -6568.7513 -6700.4912 -6700.4912 254.85987 254.85987 229046.02 229046.02 44.655754 44.655754 10000 -6573.3079 -6573.3079 -6705.5642 -6705.5642 255.85878 255.85878 229155.68 229155.68 -63.947268 -63.947268 Loop time of 43.4031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.991 ns/day, 12.056 hours/ns, 23.040 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.902 | 42.902 | 42.902 | 0.0 | 98.85 Neigh | 0.21478 | 0.21478 | 0.21478 | 0.0 | 0.49 Comm | 0.066083 | 0.066083 | 0.066083 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19832 | 0.19832 | 0.19832 | 0.0 | 0.46 Other | | 0.02163 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51223e+06 ave 1.51223e+06 max 1.51223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512226 Ave neighs/atom = 378.057 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.482125382052, Press = 0.427669842255872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6573.3079 -6573.3079 -6705.5642 -6705.5642 255.85878 255.85878 229155.68 229155.68 -63.947268 -63.947268 11000 -6568.6783 -6568.6783 -6704.2227 -6704.2227 262.21976 262.21976 229113.84 229113.84 -4.093991 -4.093991 Loop time of 38.6 on 1 procs for 1000 steps with 4000 atoms Performance: 2.238 ns/day, 10.722 hours/ns, 25.907 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.099 | 38.099 | 38.099 | 0.0 | 98.70 Neigh | 0.25191 | 0.25191 | 0.25191 | 0.0 | 0.65 Comm | 0.066934 | 0.066934 | 0.066934 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16075 | 0.16075 | 0.16075 | 0.0 | 0.42 Other | | 0.02166 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51235e+06 ave 1.51235e+06 max 1.51235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512350 Ave neighs/atom = 378.087 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.61912589645, Press = 0.395748035854741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6568.6783 -6568.6783 -6704.2227 -6704.2227 262.21976 262.21976 229113.84 229113.84 -4.093991 -4.093991 12000 -6569.7951 -6569.7951 -6701.0279 -6701.0279 253.87865 253.87865 229141.16 229141.16 -10.503471 -10.503471 Loop time of 36.9406 on 1 procs for 1000 steps with 4000 atoms Performance: 2.339 ns/day, 10.261 hours/ns, 27.070 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.442 | 36.442 | 36.442 | 0.0 | 98.65 Neigh | 0.20976 | 0.20976 | 0.20976 | 0.0 | 0.57 Comm | 0.086558 | 0.086558 | 0.086558 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17983 | 0.17983 | 0.17983 | 0.0 | 0.49 Other | | 0.02222 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51226e+06 ave 1.51226e+06 max 1.51226e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512260 Ave neighs/atom = 378.065 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.562790672326, Press = 0.123649483208148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6569.7951 -6569.7951 -6701.0279 -6701.0279 253.87865 253.87865 229141.16 229141.16 -10.503471 -10.503471 13000 -6574.2791 -6574.2791 -6704.2548 -6704.2548 251.44689 251.44689 229108.12 229108.12 -30.236675 -30.236675 Loop time of 39.1616 on 1 procs for 1000 steps with 4000 atoms Performance: 2.206 ns/day, 10.878 hours/ns, 25.535 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.67 | 38.67 | 38.67 | 0.0 | 98.74 Neigh | 0.16306 | 0.16306 | 0.16306 | 0.0 | 0.42 Comm | 0.087147 | 0.087147 | 0.087147 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.2002 | 0.2002 | 0.2002 | 0.0 | 0.51 Other | | 0.04161 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51281e+06 ave 1.51281e+06 max 1.51281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512808 Ave neighs/atom = 378.202 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.432868619456, Press = 0.220016426650612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6574.2791 -6574.2791 -6704.2548 -6704.2548 251.44689 251.44689 229108.12 229108.12 -30.236675 -30.236675 14000 -6574.3607 -6574.3607 -6703.9929 -6703.9929 250.78225 250.78225 229005.45 229005.45 20.229208 20.229208 Loop time of 55.0716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.298 hours/ns, 18.158 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.492 | 54.492 | 54.492 | 0.0 | 98.95 Neigh | 0.25379 | 0.25379 | 0.25379 | 0.0 | 0.46 Comm | 0.06603 | 0.06603 | 0.06603 | 0.0 | 0.12 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23854 | 0.23854 | 0.23854 | 0.0 | 0.43 Other | | 0.02149 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51245e+06 ave 1.51245e+06 max 1.51245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512448 Ave neighs/atom = 378.112 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.360239758565, Press = 0.34018474230861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6574.3607 -6574.3607 -6703.9929 -6703.9929 250.78225 250.78225 229005.45 229005.45 20.229208 20.229208 15000 -6573.4645 -6573.4645 -6703.8015 -6703.8015 252.1457 252.1457 228793.03 228793.03 128.10287 128.10287 Loop time of 53.9827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.995 hours/ns, 18.524 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.3 | 53.3 | 53.3 | 0.0 | 98.74 Neigh | 0.2761 | 0.2761 | 0.2761 | 0.0 | 0.51 Comm | 0.10598 | 0.10598 | 0.10598 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25891 | 0.25891 | 0.25891 | 0.0 | 0.48 Other | | 0.0416 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51186e+06 ave 1.51186e+06 max 1.51186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511856 Ave neighs/atom = 377.964 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.418094437807, Press = -0.0796478734002681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6573.4645 -6573.4645 -6703.8015 -6703.8015 252.1457 252.1457 228793.03 228793.03 128.10287 128.10287 16000 -6568.4465 -6568.4465 -6700.6938 -6700.6938 255.84156 255.84156 229411.42 229411.42 -135.42819 -135.42819 Loop time of 50.758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.099 hours/ns, 19.701 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.129 | 50.129 | 50.129 | 0.0 | 98.76 Neigh | 0.24383 | 0.24383 | 0.24383 | 0.0 | 0.48 Comm | 0.10594 | 0.10594 | 0.10594 | 0.0 | 0.21 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.25813 | 0.25813 | 0.25813 | 0.0 | 0.51 Other | | 0.02147 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51304e+06 ave 1.51304e+06 max 1.51304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513038 Ave neighs/atom = 378.26 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.564143726382, Press = -0.736369180038117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6568.4465 -6568.4465 -6700.6938 -6700.6938 255.84156 255.84156 229411.42 229411.42 -135.42819 -135.42819 17000 -6574.1437 -6574.1437 -6705.1878 -6705.1878 253.51361 253.51361 229525.53 229525.53 -247.38371 -247.38371 Loop time of 49.8757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.854 hours/ns, 20.050 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.324 | 49.324 | 49.324 | 0.0 | 98.89 Neigh | 0.20454 | 0.20454 | 0.20454 | 0.0 | 0.41 Comm | 0.086471 | 0.086471 | 0.086471 | 0.0 | 0.17 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23868 | 0.23868 | 0.23868 | 0.0 | 0.48 Other | | 0.02169 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5144e+06 ave 1.5144e+06 max 1.5144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514402 Ave neighs/atom = 378.601 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.635781353889, Press = 0.468426434945943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6574.1437 -6574.1437 -6705.1878 -6705.1878 253.51361 253.51361 229525.53 229525.53 -247.38371 -247.38371 18000 -6574.5821 -6574.5821 -6705.0334 -6705.0334 252.36689 252.36689 228921.62 228921.62 52.56182 52.56182 Loop time of 52.2894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.652 ns/day, 14.525 hours/ns, 19.124 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.655 | 51.655 | 51.655 | 0.0 | 98.79 Neigh | 0.20681 | 0.20681 | 0.20681 | 0.0 | 0.40 Comm | 0.14693 | 0.14693 | 0.14693 | 0.0 | 0.28 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.25914 | 0.25914 | 0.25914 | 0.0 | 0.50 Other | | 0.02145 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5132e+06 ave 1.5132e+06 max 1.5132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513196 Ave neighs/atom = 378.299 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.690354937152, Press = 0.55993544253147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6574.5821 -6574.5821 -6705.0334 -6705.0334 252.36689 252.36689 228921.62 228921.62 52.56182 52.56182 19000 -6573.0371 -6573.0371 -6703.2015 -6703.2015 251.81183 251.81183 228785.93 228785.93 140.15146 140.15146 Loop time of 47.5929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.815 ns/day, 13.220 hours/ns, 21.012 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.057 | 47.057 | 47.057 | 0.0 | 98.87 Neigh | 0.17014 | 0.17014 | 0.17014 | 0.0 | 0.36 Comm | 0.12614 | 0.12614 | 0.12614 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1981 | 0.1981 | 0.1981 | 0.0 | 0.42 Other | | 0.04152 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51102e+06 ave 1.51102e+06 max 1.51102e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511018 Ave neighs/atom = 377.755 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.705814430454, Press = 0.0679676483316182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6573.0371 -6573.0371 -6703.2015 -6703.2015 251.81183 251.81183 228785.93 228785.93 140.15146 140.15146 20000 -6573.7862 -6573.7862 -6703.1389 -6703.1389 250.2415 250.2415 228970.2 228970.2 46.842579 46.842579 Loop time of 50.824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.118 hours/ns, 19.676 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.209 | 50.209 | 50.209 | 0.0 | 98.79 Neigh | 0.2086 | 0.2086 | 0.2086 | 0.0 | 0.41 Comm | 0.086017 | 0.086017 | 0.086017 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27863 | 0.27863 | 0.27863 | 0.0 | 0.55 Other | | 0.04154 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51335e+06 ave 1.51335e+06 max 1.51335e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513354 Ave neighs/atom = 378.339 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.654155732406, Press = -0.381832931549415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6573.7862 -6573.7862 -6703.1389 -6703.1389 250.2415 250.2415 228970.2 228970.2 46.842579 46.842579 21000 -6571.7234 -6571.7234 -6702.295 -6702.295 252.59975 252.59975 229360.32 229360.32 -133.36767 -133.36767 Loop time of 49.5766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.743 ns/day, 13.771 hours/ns, 20.171 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.005 | 49.005 | 49.005 | 0.0 | 98.85 Neigh | 0.22478 | 0.22478 | 0.22478 | 0.0 | 0.45 Comm | 0.085124 | 0.085124 | 0.085124 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23958 | 0.23958 | 0.23958 | 0.0 | 0.48 Other | | 0.02162 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51297e+06 ave 1.51297e+06 max 1.51297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512968 Ave neighs/atom = 378.242 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.665137048768, Press = 0.0467495096207586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6571.7234 -6571.7234 -6702.295 -6702.295 252.59975 252.59975 229360.32 229360.32 -133.36767 -133.36767 22000 -6573.9416 -6573.9416 -6705.7194 -6705.7194 254.93304 254.93304 229074.64 229074.64 -29.903883 -29.903883 Loop time of 48.6615 on 1 procs for 1000 steps with 4000 atoms Performance: 1.776 ns/day, 13.517 hours/ns, 20.550 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.154 | 48.154 | 48.154 | 0.0 | 98.96 Neigh | 0.20199 | 0.20199 | 0.20199 | 0.0 | 0.42 Comm | 0.066053 | 0.066053 | 0.066053 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21812 | 0.21812 | 0.21812 | 0.0 | 0.45 Other | | 0.02149 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51307e+06 ave 1.51307e+06 max 1.51307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513066 Ave neighs/atom = 378.267 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.568952989799, Press = 0.744948488272551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6573.9416 -6573.9416 -6705.7194 -6705.7194 254.93304 254.93304 229074.64 229074.64 -29.903883 -29.903883 23000 -6567.5829 -6567.5829 -6701.0983 -6701.0983 258.29462 258.29462 228360.2 228360.2 387.72956 387.72956 Loop time of 51.0414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.178 hours/ns, 19.592 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.454 | 50.454 | 50.454 | 0.0 | 98.85 Neigh | 0.22108 | 0.22108 | 0.22108 | 0.0 | 0.43 Comm | 0.10652 | 0.10652 | 0.10652 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.21797 | 0.21797 | 0.21797 | 0.0 | 0.43 Other | | 0.04155 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5108e+06 ave 1.5108e+06 max 1.5108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1510798 Ave neighs/atom = 377.7 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.636267464967, Press = 0.210774804198992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6567.5829 -6567.5829 -6701.0983 -6701.0983 258.29462 258.29462 228360.2 228360.2 387.72956 387.72956 24000 -6572.6509 -6572.6509 -6705.0219 -6705.0219 256.08077 256.08077 229048.63 229048.63 -1.784012 -1.784012 Loop time of 39.9723 on 1 procs for 1000 steps with 4000 atoms Performance: 2.161 ns/day, 11.103 hours/ns, 25.017 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.437 | 39.437 | 39.437 | 0.0 | 98.66 Neigh | 0.23765 | 0.23765 | 0.23765 | 0.0 | 0.59 Comm | 0.066706 | 0.066706 | 0.066706 | 0.0 | 0.17 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.20955 | 0.20955 | 0.20955 | 0.0 | 0.52 Other | | 0.02164 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51114e+06 ave 1.51114e+06 max 1.51114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511140 Ave neighs/atom = 377.785 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.567833987057, Press = -0.401882946786508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6572.6509 -6572.6509 -6705.0219 -6705.0219 256.08077 256.08077 229048.63 229048.63 -1.784012 -1.784012 25000 -6571.0916 -6571.0916 -6702.5354 -6702.5354 254.2869 254.2869 229469.35 229469.35 -184.22496 -184.22496 Loop time of 43.4881 on 1 procs for 1000 steps with 4000 atoms Performance: 1.987 ns/day, 12.080 hours/ns, 22.995 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.893 | 42.893 | 42.893 | 0.0 | 98.63 Neigh | 0.26748 | 0.26748 | 0.26748 | 0.0 | 0.62 Comm | 0.066321 | 0.066321 | 0.066321 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23911 | 0.23911 | 0.23911 | 0.0 | 0.55 Other | | 0.022 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51292e+06 ave 1.51292e+06 max 1.51292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512920 Ave neighs/atom = 378.23 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.663122072936, Press = 0.00595777044415054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6571.0916 -6571.0916 -6702.5354 -6702.5354 254.2869 254.2869 229469.35 229469.35 -184.22496 -184.22496 26000 -6572.1209 -6572.1209 -6702.9407 -6702.9407 253.07979 253.07979 229001.87 229001.87 39.128119 39.128119 Loop time of 39.223 on 1 procs for 1000 steps with 4000 atoms Performance: 2.203 ns/day, 10.895 hours/ns, 25.495 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.737 | 38.737 | 38.737 | 0.0 | 98.76 Neigh | 0.19798 | 0.19798 | 0.19798 | 0.0 | 0.50 Comm | 0.086685 | 0.086685 | 0.086685 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1794 | 0.1794 | 0.1794 | 0.0 | 0.46 Other | | 0.02159 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51288e+06 ave 1.51288e+06 max 1.51288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512878 Ave neighs/atom = 378.219 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.631606265807, Press = 0.359840018805056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6572.1209 -6572.1209 -6702.9407 -6702.9407 253.07979 253.07979 229001.87 229001.87 39.128119 39.128119 27000 -6572.639 -6572.639 -6703.4589 -6703.4589 253.0799 253.0799 228797.52 228797.52 129.30384 129.30384 Loop time of 40.7625 on 1 procs for 1000 steps with 4000 atoms Performance: 2.120 ns/day, 11.323 hours/ns, 24.532 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.331 | 40.331 | 40.331 | 0.0 | 98.94 Neigh | 0.16564 | 0.16564 | 0.16564 | 0.0 | 0.41 Comm | 0.066016 | 0.066016 | 0.066016 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1583 | 0.1583 | 0.1583 | 0.0 | 0.39 Other | | 0.04127 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51139e+06 ave 1.51139e+06 max 1.51139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511390 Ave neighs/atom = 377.848 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.618127077469, Press = 0.0220054105141963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6572.639 -6572.639 -6703.4589 -6703.4589 253.0799 253.0799 228797.52 228797.52 129.30384 129.30384 28000 -6571.957 -6571.957 -6701.5213 -6701.5213 250.65101 250.65101 229083.99 229083.99 -1.0936724 -1.0936724 Loop time of 46.7194 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.978 hours/ns, 21.404 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.139 | 46.139 | 46.139 | 0.0 | 98.76 Neigh | 0.21332 | 0.21332 | 0.21332 | 0.0 | 0.46 Comm | 0.086627 | 0.086627 | 0.086627 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23889 | 0.23889 | 0.23889 | 0.0 | 0.51 Other | | 0.04141 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51106e+06 ave 1.51106e+06 max 1.51106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511062 Ave neighs/atom = 377.765 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.613148574207, Press = -0.258679536740437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6571.957 -6571.957 -6701.5213 -6701.5213 250.65101 250.65101 229083.99 229083.99 -1.0936724 -1.0936724 29000 -6573.7369 -6573.7369 -6703.8635 -6703.8635 251.73887 251.73887 229670.6 229670.6 -302.27371 -302.27371 Loop time of 52.9319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.703 hours/ns, 18.892 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.305 | 52.305 | 52.305 | 0.0 | 98.82 Neigh | 0.24407 | 0.24407 | 0.24407 | 0.0 | 0.46 Comm | 0.12724 | 0.12724 | 0.12724 | 0.0 | 0.24 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23406 | 0.23406 | 0.23406 | 0.0 | 0.44 Other | | 0.02149 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51468e+06 ave 1.51468e+06 max 1.51468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514682 Ave neighs/atom = 378.671 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.522630872665, Press = 0.0264499499725386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -6573.7369 -6573.7369 -6703.8635 -6703.8635 251.73887 251.73887 229670.6 229670.6 -302.27371 -302.27371 30000 -6572.5261 -6572.5261 -6703.171 -6703.171 252.7414 252.7414 229117.61 229117.61 -27.393009 -27.393009 Loop time of 48.7161 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.532 hours/ns, 20.527 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.104 | 48.104 | 48.104 | 0.0 | 98.74 Neigh | 0.26908 | 0.26908 | 0.26908 | 0.0 | 0.55 Comm | 0.10215 | 0.10215 | 0.10215 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17888 | 0.17888 | 0.17888 | 0.0 | 0.37 Other | | 0.06159 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51429e+06 ave 1.51429e+06 max 1.51429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514292 Ave neighs/atom = 378.573 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.508129818234, Press = 0.497976440060293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -6572.5261 -6572.5261 -6703.171 -6703.171 252.7414 252.7414 229117.61 229117.61 -27.393009 -27.393009 31000 -6578.6315 -6578.6315 -6707.0912 -6707.0912 248.51389 248.51389 228754.76 228754.76 103.91081 103.91081 Loop time of 48.4767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.466 hours/ns, 20.628 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.939 | 47.939 | 47.939 | 0.0 | 98.89 Neigh | 0.2084 | 0.2084 | 0.2084 | 0.0 | 0.43 Comm | 0.087088 | 0.087088 | 0.087088 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22065 | 0.22065 | 0.22065 | 0.0 | 0.46 Other | | 0.02174 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51298e+06 ave 1.51298e+06 max 1.51298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512980 Ave neighs/atom = 378.245 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.489300042314, Press = 0.0706006218674388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -6578.6315 -6578.6315 -6707.0912 -6707.0912 248.51389 248.51389 228754.76 228754.76 103.91081 103.91081 32000 -6573.617 -6573.617 -6704.8349 -6704.8349 253.8499 253.8499 229088.78 229088.78 -17.301617 -17.301617 Loop time of 45.0048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.501 hours/ns, 22.220 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.486 | 44.486 | 44.486 | 0.0 | 98.85 Neigh | 0.20899 | 0.20899 | 0.20899 | 0.0 | 0.46 Comm | 0.067124 | 0.067124 | 0.067124 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22061 | 0.22061 | 0.22061 | 0.0 | 0.49 Other | | 0.02182 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5117e+06 ave 1.5117e+06 max 1.5117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511698 Ave neighs/atom = 377.925 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.423860890245, Press = 0.00969091048413296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -6573.617 -6573.617 -6704.8349 -6704.8349 253.8499 253.8499 229088.78 229088.78 -17.301617 -17.301617 33000 -6570.9849 -6570.9849 -6704.2167 -6704.2167 257.74601 257.74601 229105.47 229105.47 -15.12069 -15.12069 Loop time of 46.6759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.966 hours/ns, 21.424 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.054 | 46.054 | 46.054 | 0.0 | 98.67 Neigh | 0.21024 | 0.21024 | 0.21024 | 0.0 | 0.45 Comm | 0.14823 | 0.14823 | 0.14823 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23829 | 0.23829 | 0.23829 | 0.0 | 0.51 Other | | 0.0253 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51222e+06 ave 1.51222e+06 max 1.51222e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512222 Ave neighs/atom = 378.055 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.366018895215, Press = 0.121983129782897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -6570.9849 -6570.9849 -6704.2167 -6704.2167 257.74601 257.74601 229105.47 229105.47 -15.12069 -15.12069 34000 -6573.3171 -6573.3171 -6705.9547 -6705.9547 256.59633 256.59633 228935.86 228935.86 47.055162 47.055162 Loop time of 44.8237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.451 hours/ns, 22.310 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.236 | 44.236 | 44.236 | 0.0 | 98.69 Neigh | 0.21877 | 0.21877 | 0.21877 | 0.0 | 0.49 Comm | 0.10749 | 0.10749 | 0.10749 | 0.0 | 0.24 Output | 0.020077 | 0.020077 | 0.020077 | 0.0 | 0.04 Modify | 0.19989 | 0.19989 | 0.19989 | 0.0 | 0.45 Other | | 0.04151 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51237e+06 ave 1.51237e+06 max 1.51237e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512372 Ave neighs/atom = 378.093 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.352789386389, Press = 0.0577512766988049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -6573.3171 -6573.3171 -6705.9547 -6705.9547 256.59633 256.59633 228935.86 228935.86 47.055162 47.055162 35000 -6573.1456 -6573.1456 -6702.8179 -6702.8179 250.85985 250.85985 229039.97 229039.97 10.521784 10.521784 Loop time of 41.6876 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.580 hours/ns, 23.988 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.182 | 41.182 | 41.182 | 0.0 | 98.79 Neigh | 0.17901 | 0.17901 | 0.17901 | 0.0 | 0.43 Comm | 0.10633 | 0.10633 | 0.10633 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19878 | 0.19878 | 0.19878 | 0.0 | 0.48 Other | | 0.02156 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51156e+06 ave 1.51156e+06 max 1.51156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1511558 Ave neighs/atom = 377.889 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.367790741982, Press = -0.0745260622147872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -6573.1456 -6573.1456 -6702.8179 -6702.8179 250.85985 250.85985 229039.97 229039.97 10.521784 10.521784 36000 -6570.9502 -6570.9502 -6702.5241 -6702.5241 254.5386 254.5386 229333.65 229333.65 -123.03123 -123.03123 Loop time of 33.7507 on 1 procs for 1000 steps with 4000 atoms Performance: 2.560 ns/day, 9.375 hours/ns, 29.629 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.365 | 33.365 | 33.365 | 0.0 | 98.86 Neigh | 0.13808 | 0.13808 | 0.13808 | 0.0 | 0.41 Comm | 0.066502 | 0.066502 | 0.066502 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15918 | 0.15918 | 0.15918 | 0.0 | 0.47 Other | | 0.02156 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51313e+06 ave 1.51313e+06 max 1.51313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513132 Ave neighs/atom = 378.283 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.363719382494, Press = 0.111773223757955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -6570.9502 -6570.9502 -6702.5241 -6702.5241 254.5386 254.5386 229333.65 229333.65 -123.03123 -123.03123 37000 -6573.1001 -6573.1001 -6702.0856 -6702.0856 249.53116 249.53116 229021.39 229021.39 32.847274 32.847274 Loop time of 38.4067 on 1 procs for 1000 steps with 4000 atoms Performance: 2.250 ns/day, 10.669 hours/ns, 26.037 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.912 | 37.912 | 37.912 | 0.0 | 98.71 Neigh | 0.20819 | 0.20819 | 0.20819 | 0.0 | 0.54 Comm | 0.066416 | 0.066416 | 0.066416 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17819 | 0.17819 | 0.17819 | 0.0 | 0.46 Other | | 0.0414 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51339e+06 ave 1.51339e+06 max 1.51339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1513394 Ave neighs/atom = 378.349 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.360804940154, Press = 0.263559931503925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -6573.1001 -6573.1001 -6702.0856 -6702.0856 249.53116 249.53116 229021.39 229021.39 32.847274 32.847274 38000 -6575.7079 -6575.7079 -6708.206 -6708.206 256.32663 256.32663 228509.04 228509.04 231.60863 231.60863 Loop time of 44.6404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.935 ns/day, 12.400 hours/ns, 22.401 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.006 | 44.006 | 44.006 | 0.0 | 98.58 Neigh | 0.27658 | 0.27658 | 0.27658 | 0.0 | 0.62 Comm | 0.11721 | 0.11721 | 0.11721 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21945 | 0.21945 | 0.21945 | 0.0 | 0.49 Other | | 0.02158 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51408e+06 ave 1.51408e+06 max 1.51408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514082 Ave neighs/atom = 378.521 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.39286875629, Press = 0.0461626993655843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -6575.7079 -6575.7079 -6708.206 -6708.206 256.32663 256.32663 228509.04 228509.04 231.60863 231.60863 39000 -6569.4503 -6569.4503 -6702.0563 -6702.0563 256.5354 256.5354 229170.73 229170.73 -30.489935 -30.489935 Loop time of 46.4829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.859 ns/day, 12.912 hours/ns, 21.513 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.832 | 45.832 | 45.832 | 0.0 | 98.60 Neigh | 0.20411 | 0.20411 | 0.20411 | 0.0 | 0.44 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.258 | 0.258 | 0.258 | 0.0 | 0.56 Other | | 0.06178 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51428e+06 ave 1.51428e+06 max 1.51428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514284 Ave neighs/atom = 378.571 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.349569591456, Press = -0.226531916833936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -6569.4503 -6569.4503 -6702.0563 -6702.0563 256.5354 256.5354 229170.73 229170.73 -30.489935 -30.489935 40000 -6574.9114 -6574.9114 -6705.6913 -6705.6913 253.0026 253.0026 229259.1 229259.1 -122.55986 -122.55986 Loop time of 43.5743 on 1 procs for 1000 steps with 4000 atoms Performance: 1.983 ns/day, 12.104 hours/ns, 22.949 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.109 | 43.109 | 43.109 | 0.0 | 98.93 Neigh | 0.19912 | 0.19912 | 0.19912 | 0.0 | 0.46 Comm | 0.066835 | 0.066835 | 0.066835 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1779 | 0.1779 | 0.1779 | 0.0 | 0.41 Other | | 0.02135 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51275e+06 ave 1.51275e+06 max 1.51275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512748 Ave neighs/atom = 378.187 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.35698532259, Press = 0.0577389821179146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -6574.9114 -6574.9114 -6705.6913 -6705.6913 253.0026 253.0026 229259.1 229259.1 -122.55986 -122.55986 41000 -6570.8228 -6570.8228 -6703.7317 -6703.7317 257.12134 257.12134 229040.34 229040.34 16.495111 16.495111 Loop time of 42.4684 on 1 procs for 1000 steps with 4000 atoms Performance: 2.034 ns/day, 11.797 hours/ns, 23.547 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.946 | 41.946 | 41.946 | 0.0 | 98.77 Neigh | 0.21522 | 0.21522 | 0.21522 | 0.0 | 0.51 Comm | 0.066682 | 0.066682 | 0.066682 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.21843 | 0.21843 | 0.21843 | 0.0 | 0.51 Other | | 0.02158 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51214e+06 ave 1.51214e+06 max 1.51214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512136 Ave neighs/atom = 378.034 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.355347030605, Press = 0.123918790723593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -6570.8228 -6570.8228 -6703.7317 -6703.7317 257.12134 257.12134 229040.34 229040.34 16.495111 16.495111 42000 -6570.6791 -6570.6791 -6701.2531 -6701.2531 252.60429 252.60429 229076.7 229076.7 17.527971 17.527971 Loop time of 41.1774 on 1 procs for 1000 steps with 4000 atoms Performance: 2.098 ns/day, 11.438 hours/ns, 24.285 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.701 | 40.701 | 40.701 | 0.0 | 98.84 Neigh | 0.12991 | 0.12991 | 0.12991 | 0.0 | 0.32 Comm | 0.10422 | 0.10422 | 0.10422 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22049 | 0.22049 | 0.22049 | 0.0 | 0.54 Other | | 0.02171 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5127e+06 ave 1.5127e+06 max 1.5127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512696 Ave neighs/atom = 378.174 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 229061.016037674 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0