# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.1438429802656245*${_u_distance} variable latticeconst_converted equal 6.1438429802656245*1 lattice fcc ${latticeconst_converted} lattice fcc 6.14384298026562 Lattice spacing in x,y,z = 6.14384 6.14384 6.14384 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.4384 61.4384 61.4384) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0204799 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Xe__MO_849320763277_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Xe mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 231910.452548941 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(1*1*${_u_distance}) variable V0_metal equal 231910.452548941/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 231910.452548941*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 231910.452548941 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 17.9 ghost atom cutoff = 17.9 binsize = 8.95, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.433 | 9.433 | 9.433 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -535.04196 -535.04196 -665.89806 -665.89806 253.15 253.15 231910.45 231910.45 602.68856 602.68856 1000 -376.68234 -376.68234 -500.30846 -500.30846 239.16312 239.16312 282139.45 282139.45 420.63395 420.63395 Loop time of 70.9997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.722 hours/ns, 14.085 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.667 | 69.667 | 69.667 | 0.0 | 98.12 Neigh | 0.74051 | 0.74051 | 0.74051 | 0.0 | 1.04 Comm | 0.19039 | 0.19039 | 0.19039 | 0.0 | 0.27 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.37973 | 0.37973 | 0.37973 | 0.0 | 0.53 Other | | 0.02161 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10896 ave 10896 max 10896 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: 1.38103e+06 ave 1.38103e+06 max 1.38103e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1381030 Ave neighs/atom = 345.257 Neighbor list builds = 9 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -376.68234 -376.68234 -500.30846 -500.30846 239.16312 239.16312 282139.45 282139.45 420.63395 420.63395 2000 -286.57439 -286.57439 -416.73895 -416.73895 251.81217 251.81217 328854.52 328854.52 132.28145 132.28145 Loop time of 58.2037 on 1 procs for 1000 steps with 4000 atoms Performance: 1.484 ns/day, 16.168 hours/ns, 17.181 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.14 | 57.14 | 57.14 | 0.0 | 98.17 Neigh | 0.64517 | 0.64517 | 0.64517 | 0.0 | 1.11 Comm | 0.10699 | 0.10699 | 0.10699 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2901 | 0.2901 | 0.2901 | 0.0 | 0.50 Other | | 0.02133 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10408 ave 10408 max 10408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.18366e+06 ave 1.18366e+06 max 1.18366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1183664 Ave neighs/atom = 295.916 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -286.57439 -286.57439 -416.73895 -416.73895 251.81217 251.81217 328854.52 328854.52 132.28145 132.28145 3000 -246.43524 -246.43524 -377.6405 -377.6405 253.82547 253.82547 359507.29 359507.29 51.636421 51.636421 Loop time of 50.4411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.011 hours/ns, 19.825 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.25 | 49.25 | 49.25 | 0.0 | 97.64 Neigh | 0.54333 | 0.54333 | 0.54333 | 0.0 | 1.08 Comm | 0.16595 | 0.16595 | 0.16595 | 0.0 | 0.33 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.46053 | 0.46053 | 0.46053 | 0.0 | 0.91 Other | | 0.02129 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9720 ave 9720 max 9720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.06972e+06 ave 1.06972e+06 max 1.06972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1069720 Ave neighs/atom = 267.43 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -246.43524 -246.43524 -377.6405 -377.6405 253.82547 253.82547 359507.29 359507.29 51.636421 51.636421 4000 -227.1957 -227.1957 -358.01322 -358.01322 253.07536 253.07536 378230.36 378230.36 4.9742614 4.9742614 Loop time of 45.1679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.913 ns/day, 12.547 hours/ns, 22.140 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.217 | 44.217 | 44.217 | 0.0 | 97.89 Neigh | 0.35381 | 0.35381 | 0.35381 | 0.0 | 0.78 Comm | 0.12083 | 0.12083 | 0.12083 | 0.0 | 0.27 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.43551 | 0.43551 | 0.43551 | 0.0 | 0.96 Other | | 0.0409 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9452 ave 9452 max 9452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01489e+06 ave 1.01489e+06 max 1.01489e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014892 Ave neighs/atom = 253.723 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -227.1957 -227.1957 -358.01322 -358.01322 253.07536 253.07536 378230.36 378230.36 4.9742614 4.9742614 5000 -215.57768 -215.57768 -343.88262 -343.88262 248.2146 248.2146 391554.02 391554.02 34.097405 34.097405 Loop time of 45.156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.913 ns/day, 12.543 hours/ns, 22.145 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.245 | 44.245 | 44.245 | 0.0 | 97.98 Neigh | 0.32039 | 0.32039 | 0.32039 | 0.0 | 0.71 Comm | 0.1204 | 0.1204 | 0.1204 | 0.0 | 0.27 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.42953 | 0.42953 | 0.42953 | 0.0 | 0.95 Other | | 0.04111 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9343 ave 9343 max 9343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 981336 ave 981336 max 981336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981336 Ave neighs/atom = 245.334 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 247.998194854391, Press = 27.101725128132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -215.57768 -215.57768 -343.88262 -343.88262 248.2146 248.2146 391554.02 391554.02 34.097405 34.097405 6000 -205.86544 -205.86544 -336.25414 -336.25414 252.24579 252.24579 399753.54 399753.54 52.890099 52.890099 Loop time of 42.7046 on 1 procs for 1000 steps with 4000 atoms Performance: 2.023 ns/day, 11.862 hours/ns, 23.417 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.889 | 41.889 | 41.889 | 0.0 | 98.09 Neigh | 0.34991 | 0.34991 | 0.34991 | 0.0 | 0.82 Comm | 0.14973 | 0.14973 | 0.14973 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29502 | 0.29502 | 0.29502 | 0.0 | 0.69 Other | | 0.02089 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9274 ave 9274 max 9274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 960586 ave 960586 max 960586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 960586 Ave neighs/atom = 240.147 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.839309750539, Press = 12.3112126811038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -205.86544 -205.86544 -336.25414 -336.25414 252.24579 252.24579 399753.54 399753.54 52.890099 52.890099 7000 -198.26546 -198.26546 -331.85412 -331.85412 258.43632 258.43632 407589.75 407589.75 -14.484906 -14.484906 Loop time of 39.1397 on 1 procs for 1000 steps with 4000 atoms Performance: 2.207 ns/day, 10.872 hours/ns, 25.550 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.414 | 38.414 | 38.414 | 0.0 | 98.14 Neigh | 0.25824 | 0.25824 | 0.25824 | 0.0 | 0.66 Comm | 0.099388 | 0.099388 | 0.099388 | 0.0 | 0.25 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.32748 | 0.32748 | 0.32748 | 0.0 | 0.84 Other | | 0.04103 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9114 ave 9114 max 9114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939944 ave 939944 max 939944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939944 Ave neighs/atom = 234.986 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.971094422518, Press = 7.81227651914149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -198.26546 -198.26546 -331.85412 -331.85412 258.43632 258.43632 407589.75 407589.75 -14.484906 -14.484906 8000 -199.81518 -199.81518 -328.28883 -328.28883 248.54099 248.54099 408984.29 408984.29 35.759259 35.759259 Loop time of 38.345 on 1 procs for 1000 steps with 4000 atoms Performance: 2.253 ns/day, 10.651 hours/ns, 26.079 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.682 | 37.682 | 37.682 | 0.0 | 98.27 Neigh | 0.24089 | 0.24089 | 0.24089 | 0.0 | 0.63 Comm | 0.099275 | 0.099275 | 0.099275 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30197 | 0.30197 | 0.30197 | 0.0 | 0.79 Other | | 0.02095 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9163 ave 9163 max 9163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 937938 ave 937938 max 937938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 937938 Ave neighs/atom = 234.484 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.066731043615, Press = 6.07078823803696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -199.81518 -199.81518 -328.28883 -328.28883 248.54099 248.54099 408984.29 408984.29 35.759259 35.759259 9000 -192.01952 -192.01952 -323.9522 -323.9522 255.23271 255.23271 416130.15 416130.15 -1.8011855 -1.8011855 Loop time of 37.9845 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.551 hours/ns, 26.327 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.236 | 37.236 | 37.236 | 0.0 | 98.03 Neigh | 0.2942 | 0.2942 | 0.2942 | 0.0 | 0.77 Comm | 0.1682 | 0.1682 | 0.1682 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22801 | 0.22801 | 0.22801 | 0.0 | 0.60 Other | | 0.05804 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9082 ave 9082 max 9082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922714 ave 922714 max 922714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922714 Ave neighs/atom = 230.679 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.057567642316, Press = 5.79162359376838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -192.01952 -192.01952 -323.9522 -323.9522 255.23271 255.23271 416130.15 416130.15 -1.8011855 -1.8011855 10000 -195.8614 -195.8614 -326.8079 -326.8079 253.32488 253.32488 414907.4 414907.4 -8.4749541 -8.4749541 Loop time of 37.7625 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.490 hours/ns, 26.481 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.983 | 36.983 | 36.983 | 0.0 | 97.94 Neigh | 0.32979 | 0.32979 | 0.32979 | 0.0 | 0.87 Comm | 0.1377 | 0.1377 | 0.1377 | 0.0 | 0.36 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.27169 | 0.27169 | 0.27169 | 0.0 | 0.72 Other | | 0.04049 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9041 ave 9041 max 9041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 924098 ave 924098 max 924098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924098 Ave neighs/atom = 231.024 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.063337532144, Press = 4.12750570528003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -195.8614 -195.8614 -326.8079 -326.8079 253.32488 253.32488 414907.4 414907.4 -8.4749541 -8.4749541 11000 -193.34692 -193.34692 -324.02699 -324.02699 252.80945 252.80945 415642.81 415642.81 13.738258 13.738258 Loop time of 37.7771 on 1 procs for 1000 steps with 4000 atoms Performance: 2.287 ns/day, 10.494 hours/ns, 26.471 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.113 | 37.113 | 37.113 | 0.0 | 98.24 Neigh | 0.24324 | 0.24324 | 0.24324 | 0.0 | 0.64 Comm | 0.11793 | 0.11793 | 0.11793 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26168 | 0.26168 | 0.26168 | 0.0 | 0.69 Other | | 0.04074 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 925848 ave 925848 max 925848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 925848 Ave neighs/atom = 231.462 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176968424339, Press = 4.44918115978923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -193.34692 -193.34692 -324.02699 -324.02699 252.80945 252.80945 415642.81 415642.81 13.738258 13.738258 12000 -188.34458 -188.34458 -320.83682 -320.83682 256.31522 256.31522 418672.55 418672.55 21.949493 21.949493 Loop time of 37.674 on 1 procs for 1000 steps with 4000 atoms Performance: 2.293 ns/day, 10.465 hours/ns, 26.543 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.892 | 36.892 | 36.892 | 0.0 | 97.92 Neigh | 0.2655 | 0.2655 | 0.2655 | 0.0 | 0.70 Comm | 0.19827 | 0.19827 | 0.19827 | 0.0 | 0.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27755 | 0.27755 | 0.27755 | 0.0 | 0.74 Other | | 0.04091 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8980 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 915026 ave 915026 max 915026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 915026 Ave neighs/atom = 228.756 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.24968678883, Press = 3.25960225437076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -188.34458 -188.34458 -320.83682 -320.83682 256.31522 256.31522 418672.55 418672.55 21.949493 21.949493 13000 -192.25894 -192.25894 -321.92496 -321.92496 250.8477 250.8477 418370.81 418370.81 28.621508 28.621508 Loop time of 36.5924 on 1 procs for 1000 steps with 4000 atoms Performance: 2.361 ns/day, 10.165 hours/ns, 27.328 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.888 | 35.888 | 35.888 | 0.0 | 98.08 Neigh | 0.24461 | 0.24461 | 0.24461 | 0.0 | 0.67 Comm | 0.077381 | 0.077381 | 0.077381 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34137 | 0.34137 | 0.34137 | 0.0 | 0.93 Other | | 0.0406 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8964 ave 8964 max 8964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 913462 ave 913462 max 913462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 913462 Ave neighs/atom = 228.365 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.306624037794, Press = 2.42444532978419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -192.25894 -192.25894 -321.92496 -321.92496 250.8477 250.8477 418370.81 418370.81 28.621508 28.621508 14000 -183.53076 -183.53076 -315.29203 -315.29203 254.90112 254.90112 428474.87 428474.87 -19.010979 -19.010979 Loop time of 43.7305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.976 ns/day, 12.147 hours/ns, 22.867 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.899 | 42.899 | 42.899 | 0.0 | 98.10 Neigh | 0.36924 | 0.36924 | 0.36924 | 0.0 | 0.84 Comm | 0.16821 | 0.16821 | 0.16821 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25327 | 0.25327 | 0.25327 | 0.0 | 0.58 Other | | 0.04081 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8898 ave 8898 max 8898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896176 ave 896176 max 896176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896176 Ave neighs/atom = 224.044 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.348685037362, Press = 2.69913272767417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -183.53076 -183.53076 -315.29203 -315.29203 254.90112 254.90112 428474.87 428474.87 -19.010979 -19.010979 15000 -184.48517 -184.48517 -315.13762 -315.13762 252.75603 252.75603 430032.55 430032.55 -38.187718 -38.187718 Loop time of 40.7157 on 1 procs for 1000 steps with 4000 atoms Performance: 2.122 ns/day, 11.310 hours/ns, 24.561 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.638 | 39.638 | 39.638 | 0.0 | 97.35 Neigh | 0.28606 | 0.28606 | 0.28606 | 0.0 | 0.70 Comm | 0.21766 | 0.21766 | 0.21766 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49315 | 0.49315 | 0.49315 | 0.0 | 1.21 Other | | 0.08116 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8873 ave 8873 max 8873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890674 ave 890674 max 890674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890674 Ave neighs/atom = 222.668 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.396634749277, Press = 2.09123555517245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -184.48517 -184.48517 -315.13762 -315.13762 252.75603 252.75603 430032.55 430032.55 -38.187718 -38.187718 16000 -190.9294 -190.9294 -320.59666 -320.59666 250.8501 250.8501 419889.55 419889.55 17.995651 17.995651 Loop time of 40.8079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.117 ns/day, 11.336 hours/ns, 24.505 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.086 | 40.086 | 40.086 | 0.0 | 98.23 Neigh | 0.2569 | 0.2569 | 0.2569 | 0.0 | 0.63 Comm | 0.098001 | 0.098001 | 0.098001 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34627 | 0.34627 | 0.34627 | 0.0 | 0.85 Other | | 0.02076 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9005 ave 9005 max 9005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 912844 ave 912844 max 912844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 912844 Ave neighs/atom = 228.211 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.234992799749, Press = 1.98292224225463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -190.9294 -190.9294 -320.59666 -320.59666 250.8501 250.8501 419889.55 419889.55 17.995651 17.995651 17000 -189.60428 -189.60428 -319.86536 -319.86536 251.99888 251.99888 423260.18 423260.18 -18.809081 -18.809081 Loop time of 40.92 on 1 procs for 1000 steps with 4000 atoms Performance: 2.111 ns/day, 11.367 hours/ns, 24.438 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.138 | 40.138 | 40.138 | 0.0 | 98.09 Neigh | 0.26013 | 0.26013 | 0.26013 | 0.0 | 0.64 Comm | 0.1182 | 0.1182 | 0.1182 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34278 | 0.34278 | 0.34278 | 0.0 | 0.84 Other | | 0.06085 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9021 ave 9021 max 9021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 911296 ave 911296 max 911296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 911296 Ave neighs/atom = 227.824 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.220167807509, Press = 2.12757872674065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -189.60428 -189.60428 -319.86536 -319.86536 251.99888 251.99888 423260.18 423260.18 -18.809081 -18.809081 18000 -185.4551 -185.4551 -318.50045 -318.50045 257.38523 257.38523 422994.12 422994.12 -1.3627762 -1.3627762 Loop time of 39.8035 on 1 procs for 1000 steps with 4000 atoms Performance: 2.171 ns/day, 11.057 hours/ns, 25.123 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.009 | 39.009 | 39.009 | 0.0 | 98.00 Neigh | 0.28764 | 0.28764 | 0.28764 | 0.0 | 0.72 Comm | 0.10816 | 0.10816 | 0.10816 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37811 | 0.37811 | 0.37811 | 0.0 | 0.95 Other | | 0.02076 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8976 ave 8976 max 8976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 904284 ave 904284 max 904284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 904284 Ave neighs/atom = 226.071 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.245209658029, Press = 1.25955331344515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -185.4551 -185.4551 -318.50045 -318.50045 257.38523 257.38523 422994.12 422994.12 -1.3627762 -1.3627762 19000 -196.67624 -196.67624 -326.28242 -326.28242 250.73195 250.73195 416204.83 416204.83 -11.211202 -11.211202 Loop time of 38.1599 on 1 procs for 1000 steps with 4000 atoms Performance: 2.264 ns/day, 10.600 hours/ns, 26.206 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.361 | 37.361 | 37.361 | 0.0 | 97.91 Neigh | 0.28232 | 0.28232 | 0.28232 | 0.0 | 0.74 Comm | 0.13925 | 0.13925 | 0.13925 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.33646 | 0.33646 | 0.33646 | 0.0 | 0.88 Other | | 0.0409 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9046 ave 9046 max 9046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920658 ave 920658 max 920658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920658 Ave neighs/atom = 230.165 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.239805307075, Press = 1.34440462937386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -196.67624 -196.67624 -326.28242 -326.28242 250.73195 250.73195 416204.83 416204.83 -11.211202 -11.211202 20000 -194.02447 -194.02447 -325.97613 -325.97613 255.26943 255.26943 416224.54 416224.54 -23.738547 -23.738547 Loop time of 39.0874 on 1 procs for 1000 steps with 4000 atoms Performance: 2.210 ns/day, 10.858 hours/ns, 25.584 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.349 | 38.349 | 38.349 | 0.0 | 98.11 Neigh | 0.22392 | 0.22392 | 0.22392 | 0.0 | 0.57 Comm | 0.13882 | 0.13882 | 0.13882 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35419 | 0.35419 | 0.35419 | 0.0 | 0.91 Other | | 0.02108 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919778 ave 919778 max 919778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919778 Ave neighs/atom = 229.945 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.234171438312, Press = 1.08890744076168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -194.02447 -194.02447 -325.97613 -325.97613 255.26943 255.26943 416224.54 416224.54 -23.738547 -23.738547 21000 -192.41164 -192.41164 -323.97618 -323.97618 254.52053 254.52053 417329.79 417329.79 3.0395947 3.0395947 Loop time of 39.5157 on 1 procs for 1000 steps with 4000 atoms Performance: 2.186 ns/day, 10.977 hours/ns, 25.306 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.549 | 38.549 | 38.549 | 0.0 | 97.55 Neigh | 0.28573 | 0.28573 | 0.28573 | 0.0 | 0.72 Comm | 0.16948 | 0.16948 | 0.16948 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48992 | 0.48992 | 0.48992 | 0.0 | 1.24 Other | | 0.02122 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8957 ave 8957 max 8957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918324 ave 918324 max 918324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918324 Ave neighs/atom = 229.581 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.259586832394, Press = 1.09714044705136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -192.41164 -192.41164 -323.97618 -323.97618 254.52053 254.52053 417329.79 417329.79 3.0395947 3.0395947 22000 -189.18728 -189.18728 -318.48359 -318.48359 250.13248 250.13248 424033.37 424033.37 -32.391885 -32.391885 Loop time of 40.6216 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.284 hours/ns, 24.617 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.667 | 39.667 | 39.667 | 0.0 | 97.65 Neigh | 0.28393 | 0.28393 | 0.28393 | 0.0 | 0.70 Comm | 0.1487 | 0.1487 | 0.1487 | 0.0 | 0.37 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.4812 | 0.4812 | 0.4812 | 0.0 | 1.18 Other | | 0.04105 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8862 ave 8862 max 8862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 904810 ave 904810 max 904810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 904810 Ave neighs/atom = 226.202 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.254289791998, Press = 1.31869393873536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -189.18728 -189.18728 -318.48359 -318.48359 250.13248 250.13248 424033.37 424033.37 -32.391885 -32.391885 23000 -190.21065 -190.21065 -321.47444 -321.47444 253.93871 253.93871 420119.48 420119.48 -3.8338166 -3.8338166 Loop time of 39.7161 on 1 procs for 1000 steps with 4000 atoms Performance: 2.175 ns/day, 11.032 hours/ns, 25.179 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.853 | 38.853 | 38.853 | 0.0 | 97.83 Neigh | 0.24987 | 0.24987 | 0.24987 | 0.0 | 0.63 Comm | 0.10882 | 0.10882 | 0.10882 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45359 | 0.45359 | 0.45359 | 0.0 | 1.14 Other | | 0.05122 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8908 ave 8908 max 8908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 913022 ave 913022 max 913022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 913022 Ave neighs/atom = 228.256 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.201866147254, Press = 1.18385150077215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -190.21065 -190.21065 -321.47444 -321.47444 253.93871 253.93871 420119.48 420119.48 -3.8338166 -3.8338166 24000 -185.84148 -185.84148 -318.10484 -318.10484 255.87242 255.87242 424273.27 424273.27 -12.862778 -12.862778 Loop time of 38.1513 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.598 hours/ns, 26.211 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.373 | 37.373 | 37.373 | 0.0 | 97.96 Neigh | 0.26003 | 0.26003 | 0.26003 | 0.0 | 0.68 Comm | 0.13801 | 0.13801 | 0.13801 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32319 | 0.32319 | 0.32319 | 0.0 | 0.85 Other | | 0.05715 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8845 ave 8845 max 8845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 905272 ave 905272 max 905272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 905272 Ave neighs/atom = 226.318 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.1646609347, Press = 1.19339103907815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -185.84148 -185.84148 -318.10484 -318.10484 255.87242 255.87242 424273.27 424273.27 -12.862778 -12.862778 25000 -190.34178 -190.34178 -320.04702 -320.04702 250.92357 250.92357 420926.16 420926.16 6.4886609 6.4886609 Loop time of 37.3026 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.362 hours/ns, 26.808 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.681 | 36.681 | 36.681 | 0.0 | 98.33 Neigh | 0.25621 | 0.25621 | 0.25621 | 0.0 | 0.69 Comm | 0.077646 | 0.077646 | 0.077646 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24659 | 0.24659 | 0.24659 | 0.0 | 0.66 Other | | 0.04103 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8820 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 907394 ave 907394 max 907394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 907394 Ave neighs/atom = 226.849 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.15768710825, Press = 0.986324968507098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -190.34178 -190.34178 -320.04702 -320.04702 250.92357 250.92357 420926.16 420926.16 6.4886609 6.4886609 26000 -184.73613 -184.73613 -318.21079 -318.21079 258.21578 258.21578 423630.62 423630.62 23.662159 23.662159 Loop time of 37.4786 on 1 procs for 1000 steps with 4000 atoms Performance: 2.305 ns/day, 10.411 hours/ns, 26.682 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.794 | 36.794 | 36.794 | 0.0 | 98.17 Neigh | 0.3086 | 0.3086 | 0.3086 | 0.0 | 0.82 Comm | 0.091636 | 0.091636 | 0.091636 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24395 | 0.24395 | 0.24395 | 0.0 | 0.65 Other | | 0.04089 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8876 ave 8876 max 8876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 903798 ave 903798 max 903798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 903798 Ave neighs/atom = 225.95 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.140706372778, Press = 1.03455119994888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -184.73613 -184.73613 -318.21079 -318.21079 258.21578 258.21578 423630.62 423630.62 23.662159 23.662159 27000 -188.84212 -188.84212 -318.61691 -318.61691 251.05813 251.05813 424062.77 424062.77 -3.9517174 -3.9517174 Loop time of 37.7446 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.485 hours/ns, 26.494 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.96 | 36.96 | 36.96 | 0.0 | 97.92 Neigh | 0.30915 | 0.30915 | 0.30915 | 0.0 | 0.82 Comm | 0.097953 | 0.097953 | 0.097953 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33418 | 0.33418 | 0.33418 | 0.0 | 0.89 Other | | 0.0429 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8815 ave 8815 max 8815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 902116 ave 902116 max 902116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 902116 Ave neighs/atom = 225.529 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188454946588, Press = 0.613671810277841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -188.84212 -188.84212 -318.61691 -318.61691 251.05813 251.05813 424062.77 424062.77 -3.9517174 -3.9517174 28000 -187.64611 -187.64611 -318.82975 -318.82975 253.78364 253.78364 423492.07 423492.07 7.6870634 7.6870634 Loop time of 36.8918 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.248 hours/ns, 27.106 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.238 | 36.238 | 36.238 | 0.0 | 98.23 Neigh | 0.28925 | 0.28925 | 0.28925 | 0.0 | 0.78 Comm | 0.099084 | 0.099084 | 0.099084 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24409 | 0.24409 | 0.24409 | 0.0 | 0.66 Other | | 0.02099 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8861 ave 8861 max 8861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 909070 ave 909070 max 909070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 909070 Ave neighs/atom = 227.268 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.197121503599, Press = 1.26178657740484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -187.64611 -187.64611 -318.82975 -318.82975 253.78364 253.78364 423492.07 423492.07 7.6870634 7.6870634 29000 -182.15027 -182.15027 -313.59148 -313.59148 254.28194 254.28194 430422.68 430422.68 -15.465268 -15.465268 Loop time of 37.0025 on 1 procs for 1000 steps with 4000 atoms Performance: 2.335 ns/day, 10.278 hours/ns, 27.025 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.214 | 36.214 | 36.214 | 0.0 | 97.87 Neigh | 0.3036 | 0.3036 | 0.3036 | 0.0 | 0.82 Comm | 0.12816 | 0.12816 | 0.12816 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31415 | 0.31415 | 0.31415 | 0.0 | 0.85 Other | | 0.04304 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8792 ave 8792 max 8792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892988 ave 892988 max 892988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892988 Ave neighs/atom = 223.247 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.210308283489, Press = 0.989639773360291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -182.15027 -182.15027 -313.59148 -313.59148 254.28194 254.28194 430422.68 430422.68 -15.465268 -15.465268 30000 -186.47409 -186.47409 -316.81274 -316.81274 252.14897 252.14897 424178.65 424178.65 20.815539 20.815539 Loop time of 39.357 on 1 procs for 1000 steps with 4000 atoms Performance: 2.195 ns/day, 10.933 hours/ns, 25.408 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.578 | 38.578 | 38.578 | 0.0 | 98.02 Neigh | 0.27161 | 0.27161 | 0.27161 | 0.0 | 0.69 Comm | 0.15774 | 0.15774 | 0.15774 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28832 | 0.28832 | 0.28832 | 0.0 | 0.73 Other | | 0.06089 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8840 ave 8840 max 8840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 903780 ave 903780 max 903780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 903780 Ave neighs/atom = 225.945 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.225001759087, Press = 0.925824982757765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -186.47409 -186.47409 -316.81274 -316.81274 252.14897 252.14897 424178.65 424178.65 20.815539 20.815539 31000 -189.88986 -189.88986 -319.53455 -319.53455 250.80646 250.80646 422927.23 422927.23 -13.418734 -13.418734 Loop time of 38.0398 on 1 procs for 1000 steps with 4000 atoms Performance: 2.271 ns/day, 10.567 hours/ns, 26.288 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.16 | 37.16 | 37.16 | 0.0 | 97.69 Neigh | 0.36329 | 0.36329 | 0.36329 | 0.0 | 0.96 Comm | 0.11338 | 0.11338 | 0.11338 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.36218 | 0.36218 | 0.36218 | 0.0 | 0.95 Other | | 0.04084 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8826 ave 8826 max 8826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 906768 ave 906768 max 906768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 906768 Ave neighs/atom = 226.692 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.205946597828, Press = 0.843411045738403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -189.88986 -189.88986 -319.53455 -319.53455 250.80646 250.80646 422927.23 422927.23 -13.418734 -13.418734 32000 -187.51994 -187.51994 -317.76178 -317.76178 251.96166 251.96166 424528.49 424528.49 16.578734 16.578734 Loop time of 35.8489 on 1 procs for 1000 steps with 4000 atoms Performance: 2.410 ns/day, 9.958 hours/ns, 27.895 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.131 | 35.131 | 35.131 | 0.0 | 98.00 Neigh | 0.24415 | 0.24415 | 0.24415 | 0.0 | 0.68 Comm | 0.10727 | 0.10727 | 0.10727 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34615 | 0.34615 | 0.34615 | 0.0 | 0.97 Other | | 0.02079 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8853 ave 8853 max 8853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 904364 ave 904364 max 904364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 904364 Ave neighs/atom = 226.091 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.207919331592, Press = 0.930512167598272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -187.51994 -187.51994 -317.76178 -317.76178 251.96166 251.96166 424528.49 424528.49 16.578734 16.578734 33000 -181.94261 -181.94261 -313.64113 -313.64113 254.77971 254.77971 431899.14 431899.14 -32.104169 -32.104169 Loop time of 29.3004 on 1 procs for 1000 steps with 4000 atoms Performance: 2.949 ns/day, 8.139 hours/ns, 34.129 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.635 | 28.635 | 28.635 | 0.0 | 97.73 Neigh | 0.23759 | 0.23759 | 0.23759 | 0.0 | 0.81 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.34 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.29809 | 0.29809 | 0.29809 | 0.0 | 1.02 Other | | 0.02909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8765 ave 8765 max 8765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887246 ave 887246 max 887246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887246 Ave neighs/atom = 221.811 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.182610413696, Press = 0.696093452147491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -181.94261 -181.94261 -313.64113 -313.64113 254.77971 254.77971 431899.14 431899.14 -32.104169 -32.104169 34000 -181.06277 -181.06277 -312.46959 -312.46959 254.2154 254.2154 429392.51 429392.51 58.843447 58.843447 Loop time of 35.484 on 1 procs for 1000 steps with 4000 atoms Performance: 2.435 ns/day, 9.857 hours/ns, 28.182 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.787 | 34.787 | 34.787 | 0.0 | 98.04 Neigh | 0.22695 | 0.22695 | 0.22695 | 0.0 | 0.64 Comm | 0.093462 | 0.093462 | 0.093462 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33901 | 0.33901 | 0.33901 | 0.0 | 0.96 Other | | 0.03729 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8806 ave 8806 max 8806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888232 ave 888232 max 888232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888232 Ave neighs/atom = 222.058 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180023937669, Press = 0.755080932035052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -181.06277 -181.06277 -312.46959 -312.46959 254.2154 254.2154 429392.51 429392.51 58.843447 58.843447 35000 -183.2762 -183.2762 -314.07495 -314.07495 253.03906 253.03906 430159.34 430159.34 3.9025372 3.9025372 Loop time of 31.6136 on 1 procs for 1000 steps with 4000 atoms Performance: 2.733 ns/day, 8.782 hours/ns, 31.632 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.912 | 30.912 | 30.912 | 0.0 | 97.78 Neigh | 0.22985 | 0.22985 | 0.22985 | 0.0 | 0.73 Comm | 0.07815 | 0.07815 | 0.07815 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31233 | 0.31233 | 0.31233 | 0.0 | 0.99 Other | | 0.08098 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8825 ave 8825 max 8825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892544 ave 892544 max 892544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892544 Ave neighs/atom = 223.136 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169200949535, Press = 0.85015871373944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -183.2762 -183.2762 -314.07495 -314.07495 253.03906 253.03906 430159.34 430159.34 3.9025372 3.9025372 36000 -181.1475 -181.1475 -312.09856 -312.09856 253.3337 253.3337 432797.9 432797.9 -8.3913981 -8.3913981 Loop time of 36.631 on 1 procs for 1000 steps with 4000 atoms Performance: 2.359 ns/day, 10.175 hours/ns, 27.299 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.964 | 35.964 | 35.964 | 0.0 | 98.18 Neigh | 0.22254 | 0.22254 | 0.22254 | 0.0 | 0.61 Comm | 0.10436 | 0.10436 | 0.10436 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30208 | 0.30208 | 0.30208 | 0.0 | 0.82 Other | | 0.0381 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8760 ave 8760 max 8760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 886168 ave 886168 max 886168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 886168 Ave neighs/atom = 221.542 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.149078977868, Press = 0.737506407528813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -181.1475 -181.1475 -312.09856 -312.09856 253.3337 253.3337 432797.9 432797.9 -8.3913981 -8.3913981 37000 -182.37677 -182.37677 -311.73542 -311.73542 250.25309 250.25309 433141.54 433141.54 0.16470216 0.16470216 Loop time of 47.4743 on 1 procs for 1000 steps with 4000 atoms Performance: 1.820 ns/day, 13.187 hours/ns, 21.064 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.44 | 46.44 | 46.44 | 0.0 | 97.82 Neigh | 0.32266 | 0.32266 | 0.32266 | 0.0 | 0.68 Comm | 0.12208 | 0.12208 | 0.12208 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52905 | 0.52905 | 0.52905 | 0.0 | 1.11 Other | | 0.06046 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8793 ave 8793 max 8793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887312 ave 887312 max 887312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887312 Ave neighs/atom = 221.828 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.140480525886, Press = 0.752931854256581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -182.37677 -182.37677 -311.73542 -311.73542 250.25309 250.25309 433141.54 433141.54 0.16470216 0.16470216 38000 -180.88866 -180.88866 -312.82482 -312.82482 255.23945 255.23945 432991.78 432991.78 -17.245634 -17.245634 Loop time of 48.5393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.780 ns/day, 13.483 hours/ns, 20.602 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.542 | 47.542 | 47.542 | 0.0 | 97.95 Neigh | 0.31824 | 0.31824 | 0.31824 | 0.0 | 0.66 Comm | 0.1752 | 0.1752 | 0.1752 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.44946 | 0.44946 | 0.44946 | 0.0 | 0.93 Other | | 0.05402 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8809 ave 8809 max 8809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 885320 ave 885320 max 885320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 885320 Ave neighs/atom = 221.33 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.157128688411, Press = 0.62260485142922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -180.88866 -180.88866 -312.82482 -312.82482 255.23945 255.23945 432991.78 432991.78 -17.245634 -17.245634 39000 -182.9489 -182.9489 -313.37955 -313.37955 252.32694 252.32694 431572.92 431572.92 2.1331302 2.1331302 Loop time of 44.2234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.284 hours/ns, 22.612 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.224 | 43.224 | 43.224 | 0.0 | 97.74 Neigh | 0.32047 | 0.32047 | 0.32047 | 0.0 | 0.72 Comm | 0.167 | 0.167 | 0.167 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42564 | 0.42564 | 0.42564 | 0.0 | 0.96 Other | | 0.08645 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8883 ave 8883 max 8883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888824 ave 888824 max 888824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888824 Ave neighs/atom = 222.206 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.167647560358, Press = 0.621804787532568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -182.9489 -182.9489 -313.37955 -313.37955 252.32694 252.32694 431572.92 431572.92 2.1331302 2.1331302 40000 -182.09744 -182.09744 -310.99056 -310.99056 249.35247 249.35247 434092.71 434092.71 -15.229061 -15.229061 Loop time of 46.425 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.896 hours/ns, 21.540 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.51 | 45.51 | 45.51 | 0.0 | 98.03 Neigh | 0.32968 | 0.32968 | 0.32968 | 0.0 | 0.71 Comm | 0.13282 | 0.13282 | 0.13282 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41264 | 0.41264 | 0.41264 | 0.0 | 0.89 Other | | 0.04009 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8872 ave 8872 max 8872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 884362 ave 884362 max 884362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 884362 Ave neighs/atom = 221.09 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.142768736227, Press = 0.58092645107674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -182.09744 -182.09744 -310.99056 -310.99056 249.35247 249.35247 434092.71 434092.71 -15.229061 -15.229061 41000 -184.75188 -184.75188 -314.76744 -314.76744 251.52393 251.52393 430863.92 430863.92 -15.028011 -15.028011 Loop time of 49.9723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.729 ns/day, 13.881 hours/ns, 20.011 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.991 | 48.991 | 48.991 | 0.0 | 98.04 Neigh | 0.36245 | 0.36245 | 0.36245 | 0.0 | 0.73 Comm | 0.095889 | 0.095889 | 0.095889 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.50237 | 0.50237 | 0.50237 | 0.0 | 1.01 Other | | 0.02021 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8866 ave 8866 max 8866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893052 ave 893052 max 893052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893052 Ave neighs/atom = 223.263 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.132138573972, Press = 0.701347285100129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -184.75188 -184.75188 -314.76744 -314.76744 251.52393 251.52393 430863.92 430863.92 -15.028011 -15.028011 42000 -181.22808 -181.22808 -310.91882 -310.91882 250.89553 250.89553 435152.62 435152.62 -18.382703 -18.382703 Loop time of 40.1997 on 1 procs for 1000 steps with 4000 atoms Performance: 2.149 ns/day, 11.167 hours/ns, 24.876 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.471 | 39.471 | 39.471 | 0.0 | 98.19 Neigh | 0.26499 | 0.26499 | 0.26499 | 0.0 | 0.66 Comm | 0.14903 | 0.14903 | 0.14903 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27392 | 0.27392 | 0.27392 | 0.0 | 0.68 Other | | 0.04064 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8875 ave 8875 max 8875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888186 ave 888186 max 888186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888186 Ave neighs/atom = 222.047 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.133833300391, Press = 0.74138769905093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -181.22808 -181.22808 -310.91882 -310.91882 250.89553 250.89553 435152.62 435152.62 -18.382703 -18.382703 43000 -183.4456 -183.4456 -315.54868 -315.54868 255.56236 255.56236 427366.4 427366.4 29.897521 29.897521 Loop time of 46.0632 on 1 procs for 1000 steps with 4000 atoms Performance: 1.876 ns/day, 12.795 hours/ns, 21.709 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.208 | 45.208 | 45.208 | 0.0 | 98.14 Neigh | 0.37761 | 0.37761 | 0.37761 | 0.0 | 0.82 Comm | 0.12632 | 0.12632 | 0.12632 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.30445 | 0.30445 | 0.30445 | 0.0 | 0.66 Other | | 0.04707 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8895 ave 8895 max 8895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895776 ave 895776 max 895776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895776 Ave neighs/atom = 223.944 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.137391152593, Press = 0.380530510157034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -183.4456 -183.4456 -315.54868 -315.54868 255.56236 255.56236 427366.4 427366.4 29.897521 29.897521 44000 -185.15451 -185.15451 -318.3928 -318.3928 257.75852 257.75852 424904.86 424904.86 -15.34386 -15.34386 Loop time of 47.3251 on 1 procs for 1000 steps with 4000 atoms Performance: 1.826 ns/day, 13.146 hours/ns, 21.130 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.359 | 46.359 | 46.359 | 0.0 | 97.96 Neigh | 0.3776 | 0.3776 | 0.3776 | 0.0 | 0.80 Comm | 0.095534 | 0.095534 | 0.095534 | 0.0 | 0.20 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.4192 | 0.4192 | 0.4192 | 0.0 | 0.89 Other | | 0.07424 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8958 ave 8958 max 8958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 903726 ave 903726 max 903726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 903726 Ave neighs/atom = 225.931 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.120692200067, Press = 0.577553052383882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -185.15451 -185.15451 -318.3928 -318.3928 257.75852 257.75852 424904.86 424904.86 -15.34386 -15.34386 45000 -189.80143 -189.80143 -321.60786 -321.60786 254.98846 254.98846 419960.04 419960.04 19.302259 19.302259 Loop time of 45.737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.705 hours/ns, 21.864 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.619 | 44.619 | 44.619 | 0.0 | 97.56 Neigh | 0.39865 | 0.39865 | 0.39865 | 0.0 | 0.87 Comm | 0.17469 | 0.17469 | 0.17469 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48219 | 0.48219 | 0.48219 | 0.0 | 1.05 Other | | 0.0624 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8992 ave 8992 max 8992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 914840 ave 914840 max 914840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 914840 Ave neighs/atom = 228.71 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.086740925236, Press = 0.670938733054653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -189.80143 -189.80143 -321.60786 -321.60786 254.98846 254.98846 419960.04 419960.04 19.302259 19.302259 46000 -182.68379 -182.68379 -316.08368 -316.08368 258.07114 258.07114 427649.53 427649.53 -22.558424 -22.558424 Loop time of 39.6195 on 1 procs for 1000 steps with 4000 atoms Performance: 2.181 ns/day, 11.005 hours/ns, 25.240 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.728 | 38.728 | 38.728 | 0.0 | 97.75 Neigh | 0.32569 | 0.32569 | 0.32569 | 0.0 | 0.82 Comm | 0.091482 | 0.091482 | 0.091482 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41377 | 0.41377 | 0.41377 | 0.0 | 1.04 Other | | 0.06061 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8899 ave 8899 max 8899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896464 ave 896464 max 896464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896464 Ave neighs/atom = 224.116 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.080806275606, Press = 0.582021936639292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -182.68379 -182.68379 -316.08368 -316.08368 258.07114 258.07114 427649.53 427649.53 -22.558424 -22.558424 47000 -187.32082 -187.32082 -318.50548 -318.50548 253.78564 253.78564 423323.66 423323.66 30.470221 30.470221 Loop time of 46.6726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.965 hours/ns, 21.426 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.716 | 45.716 | 45.716 | 0.0 | 97.95 Neigh | 0.34211 | 0.34211 | 0.34211 | 0.0 | 0.73 Comm | 0.19949 | 0.19949 | 0.19949 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39442 | 0.39442 | 0.39442 | 0.0 | 0.85 Other | | 0.02023 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8906 ave 8906 max 8906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 906084 ave 906084 max 906084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 906084 Ave neighs/atom = 226.521 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.076939816615, Press = 0.598333190402723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -187.32082 -187.32082 -318.50548 -318.50548 253.78564 253.78564 423323.66 423323.66 30.470221 30.470221 48000 -186.72108 -186.72108 -317.99327 -317.99327 253.95495 253.95495 425735.68 425735.68 -10.251994 -10.251994 Loop time of 43.3878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.991 ns/day, 12.052 hours/ns, 23.048 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.571 | 42.571 | 42.571 | 0.0 | 98.12 Neigh | 0.35843 | 0.35843 | 0.35843 | 0.0 | 0.83 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29433 | 0.29433 | 0.29433 | 0.0 | 0.68 Other | | 0.0512 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901254 ave 901254 max 901254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901254 Ave neighs/atom = 225.314 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.064627566662, Press = 0.573258745185277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -186.72108 -186.72108 -317.99327 -317.99327 253.95495 253.95495 425735.68 425735.68 -10.251994 -10.251994 49000 -188.0339 -188.0339 -318.89916 -318.89916 253.16772 253.16772 422242.77 422242.77 40.816667 40.816667 Loop time of 41.3488 on 1 procs for 1000 steps with 4000 atoms Performance: 2.090 ns/day, 11.486 hours/ns, 24.184 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.536 | 40.536 | 40.536 | 0.0 | 98.03 Neigh | 0.23531 | 0.23531 | 0.23531 | 0.0 | 0.57 Comm | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42355 | 0.42355 | 0.42355 | 0.0 | 1.02 Other | | 0.03127 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8835 ave 8835 max 8835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 905712 ave 905712 max 905712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 905712 Ave neighs/atom = 226.428 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.09339606359, Press = 0.571811230780662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -188.0339 -188.0339 -318.89916 -318.89916 253.16772 253.16772 422242.77 422242.77 40.816667 40.816667 50000 -187.35671 -187.35671 -317.51749 -317.51749 251.80487 251.80487 423959.47 423959.47 21.238081 21.238081 Loop time of 42.4633 on 1 procs for 1000 steps with 4000 atoms Performance: 2.035 ns/day, 11.795 hours/ns, 23.550 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.763 | 41.763 | 41.763 | 0.0 | 98.35 Neigh | 0.25236 | 0.25236 | 0.25236 | 0.0 | 0.59 Comm | 0.065941 | 0.065941 | 0.065941 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34371 | 0.34371 | 0.34371 | 0.0 | 0.81 Other | | 0.03831 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8800 ave 8800 max 8800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 908022 ave 908022 max 908022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 908022 Ave neighs/atom = 227.006 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.07859748188, Press = 0.634920175328583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -187.35671 -187.35671 -317.51749 -317.51749 251.80487 251.80487 423959.47 423959.47 21.238081 21.238081 51000 -182.23065 -182.23065 -313.10654 -313.10654 253.18828 253.18828 432021.93 432021.93 -32.319311 -32.319311 Loop time of 44.3655 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.324 hours/ns, 22.540 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.409 | 43.409 | 43.409 | 0.0 | 97.84 Neigh | 0.33404 | 0.33404 | 0.33404 | 0.0 | 0.75 Comm | 0.20135 | 0.20135 | 0.20135 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3858 | 0.3858 | 0.3858 | 0.0 | 0.87 Other | | 0.03533 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8730 ave 8730 max 8730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887950 ave 887950 max 887950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887950 Ave neighs/atom = 221.988 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.087462581569, Press = 0.524967762833418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -182.23065 -182.23065 -313.10654 -313.10654 253.18828 253.18828 432021.93 432021.93 -32.319311 -32.319311 52000 -187.05258 -187.05258 -320.67166 -320.67166 258.49517 258.49517 421246.26 421246.26 18.864265 18.864265 Loop time of 40.8848 on 1 procs for 1000 steps with 4000 atoms Performance: 2.113 ns/day, 11.357 hours/ns, 24.459 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.073 | 40.073 | 40.073 | 0.0 | 98.01 Neigh | 0.28731 | 0.28731 | 0.28731 | 0.0 | 0.70 Comm | 0.12669 | 0.12669 | 0.12669 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33727 | 0.33727 | 0.33727 | 0.0 | 0.82 Other | | 0.0606 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8896 ave 8896 max 8896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 911664 ave 911664 max 911664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 911664 Ave neighs/atom = 227.916 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.09534915012, Press = 0.543785103282971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -187.05258 -187.05258 -320.67166 -320.67166 258.49517 258.49517 421246.26 421246.26 18.864265 18.864265 53000 -190.50241 -190.50241 -320.59938 -320.59938 251.6814 251.6814 422309.78 422309.78 -11.596144 -11.596144 Loop time of 29.332 on 1 procs for 1000 steps with 4000 atoms Performance: 2.946 ns/day, 8.148 hours/ns, 34.092 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.722 | 28.722 | 28.722 | 0.0 | 97.92 Neigh | 0.16588 | 0.16588 | 0.16588 | 0.0 | 0.57 Comm | 0.08934 | 0.08934 | 0.08934 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3137 | 0.3137 | 0.3137 | 0.0 | 1.07 Other | | 0.04103 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8830 ave 8830 max 8830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 909184 ave 909184 max 909184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 909184 Ave neighs/atom = 227.296 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.087956964025, Press = 0.50402471327739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -190.50241 -190.50241 -320.59938 -320.59938 251.6814 251.6814 422309.78 422309.78 -11.596144 -11.596144 54000 -184.62904 -184.62904 -318.08775 -318.08775 258.18491 258.18491 426660.56 426660.56 9.3095783 9.3095783 Loop time of 29.5633 on 1 procs for 1000 steps with 4000 atoms Performance: 2.923 ns/day, 8.212 hours/ns, 33.826 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.09 | 29.09 | 29.09 | 0.0 | 98.40 Neigh | 0.16957 | 0.16957 | 0.16957 | 0.0 | 0.57 Comm | 0.078622 | 0.078622 | 0.078622 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18333 | 0.18333 | 0.18333 | 0.0 | 0.62 Other | | 0.04124 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8816 ave 8816 max 8816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898620 ave 898620 max 898620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898620 Ave neighs/atom = 224.655 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.077411466717, Press = 0.478783569622657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -184.62904 -184.62904 -318.08775 -318.08775 258.18491 258.18491 426660.56 426660.56 9.3095783 9.3095783 55000 -181.45943 -181.45943 -311.83157 -311.83157 252.21374 252.21374 433999.33 433999.33 -23.420926 -23.420926 Loop time of 24.69 on 1 procs for 1000 steps with 4000 atoms Performance: 3.499 ns/day, 6.858 hours/ns, 40.502 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.183 | 24.183 | 24.183 | 0.0 | 97.95 Neigh | 0.19269 | 0.19269 | 0.19269 | 0.0 | 0.78 Comm | 0.089294 | 0.089294 | 0.089294 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20358 | 0.20358 | 0.20358 | 0.0 | 0.82 Other | | 0.02118 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8792 ave 8792 max 8792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887796 ave 887796 max 887796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887796 Ave neighs/atom = 221.949 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.08778109877, Press = 0.502603866374083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -181.45943 -181.45943 -311.83157 -311.83157 252.21374 252.21374 433999.33 433999.33 -23.420926 -23.420926 56000 -181.97699 -181.97699 -312.83857 -312.83857 253.16059 253.16059 431957.78 431957.78 23.327321 23.327321 Loop time of 24.9403 on 1 procs for 1000 steps with 4000 atoms Performance: 3.464 ns/day, 6.928 hours/ns, 40.096 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.474 | 24.474 | 24.474 | 0.0 | 98.13 Neigh | 0.14036 | 0.14036 | 0.14036 | 0.0 | 0.56 Comm | 0.057797 | 0.057797 | 0.057797 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20712 | 0.20712 | 0.20712 | 0.0 | 0.83 Other | | 0.06129 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8788 ave 8788 max 8788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 886366 ave 886366 max 886366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 886366 Ave neighs/atom = 221.591 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.090598671888, Press = 0.416323197350502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -181.97699 -181.97699 -312.83857 -312.83857 253.16059 253.16059 431957.78 431957.78 23.327321 23.327321 57000 -181.22771 -181.22771 -312.76197 -312.76197 254.46194 254.46194 433056.39 433056.39 -15.935063 -15.935063 Loop time of 26.4298 on 1 procs for 1000 steps with 4000 atoms Performance: 3.269 ns/day, 7.342 hours/ns, 37.836 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.91 | 25.91 | 25.91 | 0.0 | 98.03 Neigh | 0.17421 | 0.17421 | 0.17421 | 0.0 | 0.66 Comm | 0.11162 | 0.11162 | 0.11162 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21311 | 0.21311 | 0.21311 | 0.0 | 0.81 Other | | 0.0213 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8849 ave 8849 max 8849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888402 ave 888402 max 888402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888402 Ave neighs/atom = 222.101 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.087397314052, Press = 0.433995446262496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -181.22771 -181.22771 -312.76197 -312.76197 254.46194 254.46194 433056.39 433056.39 -15.935063 -15.935063 58000 -185.60005 -185.60005 -315.97186 -315.97186 252.21312 252.21312 427153.49 427153.49 43.829025 43.829025 Loop time of 24.3797 on 1 procs for 1000 steps with 4000 atoms Performance: 3.544 ns/day, 6.772 hours/ns, 41.018 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.931 | 23.931 | 23.931 | 0.0 | 98.16 Neigh | 0.12662 | 0.12662 | 0.12662 | 0.0 | 0.52 Comm | 0.05818 | 0.05818 | 0.05818 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24247 | 0.24247 | 0.24247 | 0.0 | 0.99 Other | | 0.02132 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8874 ave 8874 max 8874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894060 ave 894060 max 894060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894060 Ave neighs/atom = 223.515 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.080525053055, Press = 0.384430797555985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -185.60005 -185.60005 -315.97186 -315.97186 252.21312 252.21312 427153.49 427153.49 43.829025 43.829025 59000 -183.01968 -183.01968 -311.97527 -311.97527 249.47333 249.47333 432444.64 432444.64 2.3363248 2.3363248 Loop time of 25.9439 on 1 procs for 1000 steps with 4000 atoms Performance: 3.330 ns/day, 7.207 hours/ns, 38.545 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.45 | 25.45 | 25.45 | 0.0 | 98.10 Neigh | 0.21354 | 0.21354 | 0.21354 | 0.0 | 0.82 Comm | 0.07843 | 0.07843 | 0.07843 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18109 | 0.18109 | 0.18109 | 0.0 | 0.70 Other | | 0.02073 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8807 ave 8807 max 8807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 887212 ave 887212 max 887212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887212 Ave neighs/atom = 221.803 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.073086916161, Press = 0.331783855618216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -183.01968 -183.01968 -311.97527 -311.97527 249.47333 249.47333 432444.64 432444.64 2.3363248 2.3363248 60000 -184.35543 -184.35543 -315.05493 -315.05493 252.84704 252.84704 429148.48 429148.48 26.612018 26.612018 Loop time of 26.6414 on 1 procs for 1000 steps with 4000 atoms Performance: 3.243 ns/day, 7.400 hours/ns, 37.536 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.098 | 26.098 | 26.098 | 0.0 | 97.96 Neigh | 0.21807 | 0.21807 | 0.21807 | 0.0 | 0.82 Comm | 0.14 | 0.14 | 0.14 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16376 | 0.16376 | 0.16376 | 0.0 | 0.61 Other | | 0.02105 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8902 ave 8902 max 8902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892328 ave 892328 max 892328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892328 Ave neighs/atom = 223.082 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.077023207006, Press = 0.339909310094873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -184.35543 -184.35543 -315.05493 -315.05493 252.84704 252.84704 429148.48 429148.48 26.612018 26.612018 61000 -184.48024 -184.48024 -312.74166 -312.74166 248.1304 248.1304 431519.15 431519.15 5.4499748 5.4499748 Loop time of 26.7066 on 1 procs for 1000 steps with 4000 atoms Performance: 3.235 ns/day, 7.418 hours/ns, 37.444 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.234 | 26.234 | 26.234 | 0.0 | 98.23 Neigh | 0.1406 | 0.1406 | 0.1406 | 0.0 | 0.53 Comm | 0.087422 | 0.087422 | 0.087422 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2032 | 0.2032 | 0.2032 | 0.0 | 0.76 Other | | 0.04139 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8884 ave 8884 max 8884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889244 ave 889244 max 889244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889244 Ave neighs/atom = 222.311 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.075332363612, Press = 0.403645387219983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -184.48024 -184.48024 -312.74166 -312.74166 248.1304 248.1304 431519.15 431519.15 5.4499748 5.4499748 62000 -186.4286 -186.4286 -317.27214 -317.27214 253.1257 253.1257 426594.39 426594.39 20.22051 20.22051 Loop time of 23.9765 on 1 procs for 1000 steps with 4000 atoms Performance: 3.604 ns/day, 6.660 hours/ns, 41.707 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.46 | 23.46 | 23.46 | 0.0 | 97.84 Neigh | 0.19155 | 0.19155 | 0.19155 | 0.0 | 0.80 Comm | 0.088288 | 0.088288 | 0.088288 | 0.0 | 0.37 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.19583 | 0.19583 | 0.19583 | 0.0 | 0.82 Other | | 0.04123 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8930 ave 8930 max 8930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899138 ave 899138 max 899138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899138 Ave neighs/atom = 224.785 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.073953247336, Press = 0.392269228981364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -186.4286 -186.4286 -317.27214 -317.27214 253.1257 253.1257 426594.39 426594.39 20.22051 20.22051 63000 -182.59275 -182.59275 -313.17231 -313.17231 252.61501 252.61501 433734.54 433734.54 -40.478642 -40.478642 Loop time of 23.4088 on 1 procs for 1000 steps with 4000 atoms Performance: 3.691 ns/day, 6.502 hours/ns, 42.719 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.901 | 22.901 | 22.901 | 0.0 | 97.83 Neigh | 0.14735 | 0.14735 | 0.14735 | 0.0 | 0.63 Comm | 0.098168 | 0.098168 | 0.098168 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22147 | 0.22147 | 0.22147 | 0.0 | 0.95 Other | | 0.04093 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8887 ave 8887 max 8887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 886622 ave 886622 max 886622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 886622 Ave neighs/atom = 221.655 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.071285109141, Press = 0.363923079674074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -182.59275 -182.59275 -313.17231 -313.17231 252.61501 252.61501 433734.54 433734.54 -40.478642 -40.478642 64000 -175.00788 -175.00788 -306.47298 -306.47298 254.32814 254.32814 440041.45 440041.45 7.0210169 7.0210169 Loop time of 24.7652 on 1 procs for 1000 steps with 4000 atoms Performance: 3.489 ns/day, 6.879 hours/ns, 40.379 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.265 | 24.265 | 24.265 | 0.0 | 97.98 Neigh | 0.19367 | 0.19367 | 0.19367 | 0.0 | 0.78 Comm | 0.099333 | 0.099333 | 0.099333 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18541 | 0.18541 | 0.18541 | 0.0 | 0.75 Other | | 0.02141 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8953 ave 8953 max 8953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 870268 ave 870268 max 870268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870268 Ave neighs/atom = 217.567 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.067811075992, Press = 0.359463314249451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -175.00788 -175.00788 -306.47298 -306.47298 254.32814 254.32814 440041.45 440041.45 7.0210169 7.0210169 65000 -178.24001 -178.24001 -309.23061 -309.23061 253.41021 253.41021 437409.99 437409.99 -0.9542822 -0.9542822 Loop time of 25.4466 on 1 procs for 1000 steps with 4000 atoms Performance: 3.395 ns/day, 7.068 hours/ns, 39.298 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.895 | 24.895 | 24.895 | 0.0 | 97.83 Neigh | 0.2042 | 0.2042 | 0.2042 | 0.0 | 0.80 Comm | 0.060992 | 0.060992 | 0.060992 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26485 | 0.26485 | 0.26485 | 0.0 | 1.04 Other | | 0.02109 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8968 ave 8968 max 8968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 875218 ave 875218 max 875218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875218 Ave neighs/atom = 218.804 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.056791626169, Press = 0.282357162581007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -178.24001 -178.24001 -309.23061 -309.23061 253.41021 253.41021 437409.99 437409.99 -0.9542822 -0.9542822 66000 -185.12393 -185.12393 -317.81824 -317.81824 256.70614 256.70614 427466.44 427466.44 2.3685675 2.3685675 Loop time of 23.4748 on 1 procs for 1000 steps with 4000 atoms Performance: 3.681 ns/day, 6.521 hours/ns, 42.599 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.041 | 23.041 | 23.041 | 0.0 | 98.15 Neigh | 0.19034 | 0.19034 | 0.19034 | 0.0 | 0.81 Comm | 0.059431 | 0.059431 | 0.059431 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16268 | 0.16268 | 0.16268 | 0.0 | 0.69 Other | | 0.02134 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9012 ave 9012 max 9012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894996 ave 894996 max 894996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894996 Ave neighs/atom = 223.749 Neighbor list builds = 6 Dangerous builds = 0 if "${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" 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 424924.110182355 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0