# 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 ${latticeconst_converted} lattice fcc 6.14384298026562 Lattice spacing in x,y,z = 6.14384 6.14384 6.14384 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.4384 61.4384 61.4384) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0204909 secs variable mass_converted equal 131.293*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -493.68906 -493.68906 -665.89806 -665.89806 333.15 333.15 231910.45 231910.45 793.149 793.149 1000 -297.56787 -297.56787 -458.98338 -458.98338 312.26924 312.26924 296589.79 296589.79 781.39873 781.39873 Loop time of 67.9841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.884 hours/ns, 14.709 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.467 | 66.467 | 66.467 | 0.0 | 97.77 Neigh | 1.0944 | 1.0944 | 1.0944 | 0.0 | 1.61 Comm | 0.15184 | 0.15184 | 0.15184 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22951 | 0.22951 | 0.22951 | 0.0 | 0.34 Other | | 0.04167 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10878 ave 10878 max 10878 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: 1.32036e+06 ave 1.32036e+06 max 1.32036e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1320356 Ave neighs/atom = 330.089 Neighbor list builds = 11 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -297.56787 -297.56787 -458.98338 -458.98338 312.26924 312.26924 296589.79 296589.79 781.39873 781.39873 2000 -186.97526 -186.97526 -357.80512 -357.80512 330.48194 330.48194 366683.28 366683.28 403.04364 403.04364 Loop time of 53.9879 on 1 procs for 1000 steps with 4000 atoms Performance: 1.600 ns/day, 14.997 hours/ns, 18.523 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.412 | 52.412 | 52.412 | 0.0 | 97.08 Neigh | 0.90067 | 0.90067 | 0.90067 | 0.0 | 1.67 Comm | 0.1653 | 0.1653 | 0.1653 | 0.0 | 0.31 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.46882 | 0.46882 | 0.46882 | 0.0 | 0.87 Other | | 0.04123 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9727 ave 9727 max 9727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.05656e+06 ave 1.05656e+06 max 1.05656e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1056564 Ave neighs/atom = 264.141 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -186.97526 -186.97526 -357.80512 -357.80512 330.48194 330.48194 366683.28 366683.28 403.04364 403.04364 3000 -142.44491 -142.44491 -313.12048 -313.12048 330.18348 330.18348 419951.22 419951.22 197.91272 197.91272 Loop time of 45.6896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.891 ns/day, 12.692 hours/ns, 21.887 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.552 | 44.552 | 44.552 | 0.0 | 97.51 Neigh | 0.55702 | 0.55702 | 0.55702 | 0.0 | 1.22 Comm | 0.080533 | 0.080533 | 0.080533 | 0.0 | 0.18 Output | 0.020082 | 0.020082 | 0.020082 | 0.0 | 0.04 Modify | 0.41944 | 0.41944 | 0.41944 | 0.0 | 0.92 Other | | 0.06089 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9166 ave 9166 max 9166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916624 ave 916624 max 916624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916624 Ave neighs/atom = 229.156 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -142.44491 -142.44491 -313.12048 -313.12048 330.18348 330.18348 419951.22 419951.22 197.91272 197.91272 4000 -109.41196 -109.41196 -278.62291 -278.62291 327.35007 327.35007 471123.82 471123.82 116.10111 116.10111 Loop time of 39.8255 on 1 procs for 1000 steps with 4000 atoms Performance: 2.169 ns/day, 11.063 hours/ns, 25.110 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.798 | 38.798 | 38.798 | 0.0 | 97.42 Neigh | 0.48272 | 0.48272 | 0.48272 | 0.0 | 1.21 Comm | 0.13652 | 0.13652 | 0.13652 | 0.0 | 0.34 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.34799 | 0.34799 | 0.34799 | 0.0 | 0.87 Other | | 0.0604 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8617 ave 8617 max 8617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 821142 ave 821142 max 821142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 821142 Ave neighs/atom = 205.286 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -109.41196 -109.41196 -278.62291 -278.62291 327.35007 327.35007 471123.82 471123.82 116.10111 116.10111 5000 -79.168299 -79.168299 -253.68952 -253.68952 337.62313 337.62313 519270.53 519270.53 100.70549 100.70549 Loop time of 35.0132 on 1 procs for 1000 steps with 4000 atoms Performance: 2.468 ns/day, 9.726 hours/ns, 28.561 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.106 | 34.106 | 34.106 | 0.0 | 97.41 Neigh | 0.46358 | 0.46358 | 0.46358 | 0.0 | 1.32 Comm | 0.11448 | 0.11448 | 0.11448 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30948 | 0.30948 | 0.30948 | 0.0 | 0.88 Other | | 0.02014 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8264 ave 8264 max 8264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 741772 ave 741772 max 741772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 741772 Ave neighs/atom = 185.443 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 336.543542964677, Press = 108.192612071433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -79.168299 -79.168299 -253.68952 -253.68952 337.62313 337.62313 519270.53 519270.53 100.70549 100.70549 6000 -60.427432 -60.427432 -231.93721 -231.93721 331.7973 331.7973 570505.05 570505.05 94.63913 94.63913 Loop time of 33.343 on 1 procs for 1000 steps with 4000 atoms Performance: 2.591 ns/day, 9.262 hours/ns, 29.991 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.556 | 32.556 | 32.556 | 0.0 | 97.64 Neigh | 0.36969 | 0.36969 | 0.36969 | 0.0 | 1.11 Comm | 0.053608 | 0.053608 | 0.053608 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3433 | 0.3433 | 0.3433 | 0.0 | 1.03 Other | | 0.02002 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7989 ave 7989 max 7989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 676422 ave 676422 max 676422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676422 Ave neighs/atom = 169.106 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.436252973073, Press = 99.355872930617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -60.427432 -60.427432 -231.93721 -231.93721 331.7973 331.7973 570505.05 570505.05 94.63913 94.63913 7000 -39.752136 -39.752136 -212.61352 -212.61352 334.41207 334.41207 624069.7 624069.7 82.101857 82.101857 Loop time of 30.2469 on 1 procs for 1000 steps with 4000 atoms Performance: 2.856 ns/day, 8.402 hours/ns, 33.061 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.435 | 29.435 | 29.435 | 0.0 | 97.32 Neigh | 0.32703 | 0.32703 | 0.32703 | 0.0 | 1.08 Comm | 0.071601 | 0.071601 | 0.071601 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35239 | 0.35239 | 0.35239 | 0.0 | 1.17 Other | | 0.06045 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7724 ave 7724 max 7724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622282 ave 622282 max 622282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622282 Ave neighs/atom = 155.571 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.303998487465, Press = 91.3106331145853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -39.752136 -39.752136 -212.61352 -212.61352 334.41207 334.41207 624069.7 624069.7 82.101857 82.101857 8000 -23.194033 -23.194033 -194.69424 -194.69424 331.77877 331.77877 685991.55 685991.55 82.003515 82.003515 Loop time of 24.4756 on 1 procs for 1000 steps with 4000 atoms Performance: 3.530 ns/day, 6.799 hours/ns, 40.857 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.555 | 23.555 | 23.555 | 0.0 | 96.24 Neigh | 0.33878 | 0.33878 | 0.33878 | 0.0 | 1.38 Comm | 0.089489 | 0.089489 | 0.089489 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43265 | 0.43265 | 0.43265 | 0.0 | 1.77 Other | | 0.05974 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7493 ave 7493 max 7493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566884 ave 566884 max 566884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566884 Ave neighs/atom = 141.721 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.333434565433, Press = 88.45976455771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -23.194033 -23.194033 -194.69424 -194.69424 331.77877 331.77877 685991.55 685991.55 82.003515 82.003515 9000 -4.2244816 -4.2244816 -177.5291 -177.5291 335.26954 335.26954 758211.27 758211.27 87.869583 87.869583 Loop time of 22.6541 on 1 procs for 1000 steps with 4000 atoms Performance: 3.814 ns/day, 6.293 hours/ns, 44.142 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.815 | 21.815 | 21.815 | 0.0 | 96.29 Neigh | 0.27155 | 0.27155 | 0.27155 | 0.0 | 1.20 Comm | 0.088002 | 0.088002 | 0.088002 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42074 | 0.42074 | 0.42074 | 0.0 | 1.86 Other | | 0.05928 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510970 ave 510970 max 510970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510970 Ave neighs/atom = 127.743 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.248714153911, Press = 86.8125479841156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.444 | 9.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -4.2244816 -4.2244816 -177.5291 -177.5291 335.26954 335.26954 758211.27 758211.27 87.869583 87.869583 10000 9.7802398 9.7802398 -162.55735 -162.55735 333.39875 333.39875 837261.44 837261.44 80.85153 80.85153 Loop time of 20.4884 on 1 procs for 1000 steps with 4000 atoms Performance: 4.217 ns/day, 5.691 hours/ns, 48.808 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.726 | 19.726 | 19.726 | 0.0 | 96.28 Neigh | 0.27461 | 0.27461 | 0.27461 | 0.0 | 1.34 Comm | 0.10588 | 0.10588 | 0.10588 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32231 | 0.32231 | 0.32231 | 0.0 | 1.57 Other | | 0.05926 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6809 ave 6809 max 6809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466566 ave 466566 max 466566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466566 Ave neighs/atom = 116.641 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.210404215662, Press = 84.4214632120615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.444 | 9.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 9.7802398 9.7802398 -162.55735 -162.55735 333.39875 333.39875 837261.44 837261.44 80.85153 80.85153 11000 25.767339 25.767339 -148.16493 -148.16493 336.48377 336.48377 934723.72 934723.72 87.671458 87.671458 Loop time of 18.6523 on 1 procs for 1000 steps with 4000 atoms Performance: 4.632 ns/day, 5.181 hours/ns, 53.613 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.877 | 17.877 | 17.877 | 0.0 | 95.85 Neigh | 0.24958 | 0.24958 | 0.24958 | 0.0 | 1.34 Comm | 0.10448 | 0.10448 | 0.10448 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38185 | 0.38185 | 0.38185 | 0.0 | 2.05 Other | | 0.03903 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6537 ave 6537 max 6537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 419486 ave 419486 max 419486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419486 Ave neighs/atom = 104.871 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.123582439749, Press = 83.4325337360184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.444 | 9.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 25.767339 25.767339 -148.16493 -148.16493 336.48377 336.48377 934723.72 934723.72 87.671458 87.671458 12000 38.394406 38.394406 -134.54545 -134.54545 334.56387 334.56387 1046568.9 1046568.9 70.943882 70.943882 Loop time of 16.8256 on 1 procs for 1000 steps with 4000 atoms Performance: 5.135 ns/day, 4.674 hours/ns, 59.433 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.105 | 16.105 | 16.105 | 0.0 | 95.72 Neigh | 0.2794 | 0.2794 | 0.2794 | 0.0 | 1.66 Comm | 0.062018 | 0.062018 | 0.062018 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36065 | 0.36065 | 0.36065 | 0.0 | 2.14 Other | | 0.01867 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6161 ave 6161 max 6161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374030 ave 374030 max 374030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374030 Ave neighs/atom = 93.5075 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140756753261, Press = 82.1917967339725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.447 | 9.447 | 9.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 38.394406 38.394406 -134.54545 -134.54545 334.56387 334.56387 1046568.9 1046568.9 70.943882 70.943882 13000 53.910736 53.910736 -121.22809 -121.22809 338.81794 338.81794 1180659.8 1180659.8 72.553535 72.553535 Loop time of 14.9919 on 1 procs for 1000 steps with 4000 atoms Performance: 5.763 ns/day, 4.164 hours/ns, 66.703 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.401 | 14.401 | 14.401 | 0.0 | 96.06 Neigh | 0.25083 | 0.25083 | 0.25083 | 0.0 | 1.67 Comm | 0.060081 | 0.060081 | 0.060081 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22178 | 0.22178 | 0.22178 | 0.0 | 1.48 Other | | 0.05837 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334312 ave 334312 max 334312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334312 Ave neighs/atom = 83.578 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.110851521629, Press = 81.2115944780544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.447 | 9.447 | 9.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 53.910736 53.910736 -121.22809 -121.22809 338.81794 338.81794 1180659.8 1180659.8 72.553535 72.553535 14000 57.19049 57.19049 -107.52377 -107.52377 318.6509 318.6509 1336911.3 1336911.3 71.732635 71.732635 Loop time of 13.6902 on 1 procs for 1000 steps with 4000 atoms Performance: 6.311 ns/day, 3.803 hours/ns, 73.045 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.077 | 13.077 | 13.077 | 0.0 | 95.52 Neigh | 0.19517 | 0.19517 | 0.19517 | 0.0 | 1.43 Comm | 0.05828 | 0.05828 | 0.05828 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32107 | 0.32107 | 0.32107 | 0.0 | 2.35 Other | | 0.03835 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5544 ave 5544 max 5544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297782 ave 297782 max 297782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297782 Ave neighs/atom = 74.4455 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.070810022428, Press = 79.998932238566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.45 | 9.45 | 9.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 57.19049 57.19049 -107.52377 -107.52377 318.6509 318.6509 1336911.3 1336911.3 71.732635 71.732635 15000 70.91666 70.91666 -97.299912 -97.299912 325.42636 325.42636 1524713.5 1524713.5 61.518748 61.518748 Loop time of 12.3096 on 1 procs for 1000 steps with 4000 atoms Performance: 7.019 ns/day, 3.419 hours/ns, 81.238 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.69 | 11.69 | 11.69 | 0.0 | 94.97 Neigh | 0.22134 | 0.22134 | 0.22134 | 0.0 | 1.80 Comm | 0.057144 | 0.057144 | 0.057144 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32294 | 0.32294 | 0.32294 | 0.0 | 2.62 Other | | 0.01825 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5234 ave 5234 max 5234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260980 ave 260980 max 260980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260980 Ave neighs/atom = 65.245 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.89205161811, Press = 78.7943764970438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.45 | 9.45 | 9.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 70.91666 70.91666 -97.299912 -97.299912 325.42636 325.42636 1524713.5 1524713.5 61.518748 61.518748 16000 85.381756 85.381756 -87.522571 -87.522571 334.49515 334.49515 1750489.3 1750489.3 64.839108 64.839108 Loop time of 11.0535 on 1 procs for 1000 steps with 4000 atoms Performance: 7.817 ns/day, 3.070 hours/ns, 90.469 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.28 | 10.28 | 10.28 | 0.0 | 93.00 Neigh | 0.20895 | 0.20895 | 0.20895 | 0.0 | 1.89 Comm | 0.095122 | 0.095122 | 0.095122 | 0.0 | 0.86 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43202 | 0.43202 | 0.43202 | 0.0 | 3.91 Other | | 0.03764 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4834 ave 4834 max 4834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227698 ave 227698 max 227698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227698 Ave neighs/atom = 56.9245 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.967117220563, Press = 77.6151811192521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.454 | 9.454 | 9.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 85.381756 85.381756 -87.522571 -87.522571 334.49515 334.49515 1750489.3 1750489.3 64.839108 64.839108 17000 94.657774 94.657774 -76.904744 -76.904744 331.89932 331.89932 2018906.8 2018906.8 61.869369 61.869369 Loop time of 9.60563 on 1 procs for 1000 steps with 4000 atoms Performance: 8.995 ns/day, 2.668 hours/ns, 104.106 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9059 | 8.9059 | 8.9059 | 0.0 | 92.72 Neigh | 0.26592 | 0.26592 | 0.26592 | 0.0 | 2.77 Comm | 0.073316 | 0.073316 | 0.073316 | 0.0 | 0.76 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34297 | 0.34297 | 0.34297 | 0.0 | 3.57 Other | | 0.01749 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4587 ave 4587 max 4587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199360 ave 199360 max 199360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199360 Ave neighs/atom = 49.84 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.979454714376, Press = 76.2406111928031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.458 | 9.458 | 9.458 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 94.657774 94.657774 -76.904744 -76.904744 331.89932 331.89932 2018906.8 2018906.8 61.869369 61.869369 18000 104.02138 104.02138 -69.122838 -69.122838 334.95922 334.95922 2332601.7 2332601.7 50.760966 50.760966 Loop time of 8.53415 on 1 procs for 1000 steps with 4000 atoms Performance: 10.124 ns/day, 2.371 hours/ns, 117.176 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8806 | 7.8806 | 7.8806 | 0.0 | 92.34 Neigh | 0.24252 | 0.24252 | 0.24252 | 0.0 | 2.84 Comm | 0.091437 | 0.091437 | 0.091437 | 0.0 | 1.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28197 | 0.28197 | 0.28197 | 0.0 | 3.30 Other | | 0.03758 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173468 ave 173468 max 173468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173468 Ave neighs/atom = 43.367 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.004599883683, Press = 74.5714058919191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.458 | 9.458 | 9.458 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 104.02138 104.02138 -69.122838 -69.122838 334.95922 334.95922 2332601.7 2332601.7 50.760966 50.760966 19000 112.40098 112.40098 -60.552289 -60.552289 334.58984 334.58984 2707013.7 2707013.7 46.01793 46.01793 Loop time of 7.73617 on 1 procs for 1000 steps with 4000 atoms Performance: 11.168 ns/day, 2.149 hours/ns, 129.263 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0931 | 7.0931 | 7.0931 | 0.0 | 91.69 Neigh | 0.23716 | 0.23716 | 0.23716 | 0.0 | 3.07 Comm | 0.049948 | 0.049948 | 0.049948 | 0.0 | 0.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31907 | 0.31907 | 0.31907 | 0.0 | 4.12 Other | | 0.0369 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151000 ave 151000 max 151000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151000 Ave neighs/atom = 37.75 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.976451264346, Press = 72.8126787124679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.463 | 9.463 | 9.463 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 112.40098 112.40098 -60.552289 -60.552289 334.58984 334.58984 2707013.7 2707013.7 46.01793 46.01793 20000 119.28537 119.28537 -52.712221 -52.712221 332.74099 332.74099 3147556.3 3147556.3 42.617888 42.617888 Loop time of 6.77451 on 1 procs for 1000 steps with 4000 atoms Performance: 12.754 ns/day, 1.882 hours/ns, 147.612 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1654 | 6.1654 | 6.1654 | 0.0 | 91.01 Neigh | 0.18358 | 0.18358 | 0.18358 | 0.0 | 2.71 Comm | 0.028114 | 0.028114 | 0.028114 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30072 | 0.30072 | 0.30072 | 0.0 | 4.44 Other | | 0.09671 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3866 ave 3866 max 3866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130774 ave 130774 max 130774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130774 Ave neighs/atom = 32.6935 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.893999608533, Press = 70.9482993657482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.469 | 9.469 | 9.469 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 119.28537 119.28537 -52.712221 -52.712221 332.74099 332.74099 3147556.3 3147556.3 42.617888 42.617888 21000 122.93154 122.93154 -46.502998 -46.502998 327.7826 327.7826 3680746.8 3680746.8 40.27405 40.27405 Loop time of 5.9837 on 1 procs for 1000 steps with 4000 atoms Performance: 14.439 ns/day, 1.662 hours/ns, 167.121 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3317 | 5.3317 | 5.3317 | 0.0 | 89.10 Neigh | 0.20977 | 0.20977 | 0.20977 | 0.0 | 3.51 Comm | 0.067027 | 0.067027 | 0.067027 | 0.0 | 1.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33886 | 0.33886 | 0.33886 | 0.0 | 5.66 Other | | 0.03631 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111832 ave 111832 max 111832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111832 Ave neighs/atom = 27.958 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.888707322455, Press = 69.087961554148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.474 | 9.474 | 9.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 122.93154 122.93154 -46.502998 -46.502998 327.7826 327.7826 3680746.8 3680746.8 40.27405 40.27405 22000 131.23101 131.23101 -40.980098 -40.980098 333.15407 333.15407 4309877.8 4309877.8 33.014258 33.014258 Loop time of 5.30195 on 1 procs for 1000 steps with 4000 atoms Performance: 16.296 ns/day, 1.473 hours/ns, 188.610 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6135 | 4.6135 | 4.6135 | 0.0 | 87.02 Neigh | 0.20817 | 0.20817 | 0.20817 | 0.0 | 3.93 Comm | 0.085876 | 0.085876 | 0.085876 | 0.0 | 1.62 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.3784 | 0.3784 | 0.3784 | 0.0 | 7.14 Other | | 0.01595 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3445 ave 3445 max 3445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96830 ave 96830 max 96830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96830 Ave neighs/atom = 24.2075 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84387891176, Press = 67.1617081065764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.481 | 9.481 | 9.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 131.23101 131.23101 -40.980098 -40.980098 333.15407 333.15407 4309877.8 4309877.8 33.014258 33.014258 23000 135.00897 135.00897 -36.220188 -36.220188 331.25441 331.25441 5062301.9 5062301.9 29.803067 29.803067 Loop time of 4.71986 on 1 procs for 1000 steps with 4000 atoms Performance: 18.306 ns/day, 1.311 hours/ns, 211.871 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1714 | 4.1714 | 4.1714 | 0.0 | 88.38 Neigh | 0.19196 | 0.19196 | 0.19196 | 0.0 | 4.07 Comm | 0.024786 | 0.024786 | 0.024786 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31616 | 0.31616 | 0.31616 | 0.0 | 6.70 Other | | 0.01547 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3258 ave 3258 max 3258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82832 ave 82832 max 82832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82832 Ave neighs/atom = 20.708 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.759377757338, Press = 65.2238352880595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.488 | 9.488 | 9.488 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 135.00897 135.00897 -36.220188 -36.220188 331.25441 331.25441 5062301.9 5062301.9 29.803067 29.803067 24000 140.66422 140.66422 -30.480243 -30.480243 331.09057 331.09057 5958456.5 5958456.5 25.706553 25.706553 Loop time of 4.20546 on 1 procs for 1000 steps with 4000 atoms Performance: 20.545 ns/day, 1.168 hours/ns, 237.786 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6073 | 3.6073 | 3.6073 | 0.0 | 85.78 Neigh | 0.1816 | 0.1816 | 0.1816 | 0.0 | 4.32 Comm | 0.063979 | 0.063979 | 0.063979 | 0.0 | 1.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33746 | 0.33746 | 0.33746 | 0.0 | 8.02 Other | | 0.01509 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3079 ave 3079 max 3079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71026 ave 71026 max 71026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71026 Ave neighs/atom = 17.7565 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798279373766, Press = 63.293155239202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.495 | 9.495 | 9.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 140.66422 140.66422 -30.480243 -30.480243 331.09057 331.09057 5958456.5 5958456.5 25.706553 25.706553 25000 150.66453 150.66453 -26.088163 -26.088163 341.94006 341.94006 7004228.5 7004228.5 23.602762 23.602762 Loop time of 3.78224 on 1 procs for 1000 steps with 4000 atoms Performance: 22.844 ns/day, 1.051 hours/ns, 264.393 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1529 | 3.1529 | 3.1529 | 0.0 | 83.36 Neigh | 0.15441 | 0.15441 | 0.15441 | 0.0 | 4.08 Comm | 0.06303 | 0.06303 | 0.06303 | 0.0 | 1.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35677 | 0.35677 | 0.35677 | 0.0 | 9.43 Other | | 0.05514 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2843 ave 2843 max 2843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60610 ave 60610 max 60610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60610 Ave neighs/atom = 15.1525 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.820131239747, Press = 61.3400444761483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.503 | 9.503 | 9.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 150.66453 150.66453 -26.088163 -26.088163 341.94006 341.94006 7004228.5 7004228.5 23.602762 23.602762 26000 147.9164 147.9164 -22.217461 -22.217461 329.1355 329.1355 8260242.5 8260242.5 19.39702 19.39702 Loop time of 3.38327 on 1 procs for 1000 steps with 4000 atoms Performance: 25.537 ns/day, 0.940 hours/ns, 295.572 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8614 | 2.8614 | 2.8614 | 0.0 | 84.57 Neigh | 0.20724 | 0.20724 | 0.20724 | 0.0 | 6.13 Comm | 0.06177 | 0.06177 | 0.06177 | 0.0 | 1.83 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19782 | 0.19782 | 0.19782 | 0.0 | 5.85 Other | | 0.05503 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2692 ave 2692 max 2692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51830 ave 51830 max 51830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51830 Ave neighs/atom = 12.9575 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.888950398162, Press = 59.4409643690415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.512 | 9.512 | 9.512 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 147.9164 147.9164 -22.217461 -22.217461 329.1355 329.1355 8260242.5 8260242.5 19.39702 19.39702 27000 152.74508 152.74508 -18.981041 -18.981041 332.21583 332.21583 9735969.8 9735969.8 16.977926 16.977926 Loop time of 3.05918 on 1 procs for 1000 steps with 4000 atoms Performance: 28.243 ns/day, 0.850 hours/ns, 326.885 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5831 | 2.5831 | 2.5831 | 0.0 | 84.44 Neigh | 0.15374 | 0.15374 | 0.15374 | 0.0 | 5.03 Comm | 0.0208 | 0.0208 | 0.0208 | 0.0 | 0.68 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2866 | 0.2866 | 0.2866 | 0.0 | 9.37 Other | | 0.01494 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2534 ave 2534 max 2534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43958 ave 43958 max 43958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43958 Ave neighs/atom = 10.9895 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.872631159975, Press = 57.5743091277689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.521 | 9.521 | 9.521 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 152.74508 152.74508 -18.981041 -18.981041 332.21583 332.21583 9735969.8 9735969.8 16.977926 16.977926 28000 156.79137 156.79137 -16.483023 -16.483023 335.21107 335.21107 11484469 11484469 14.750495 14.750495 Loop time of 2.71969 on 1 procs for 1000 steps with 4000 atoms Performance: 31.768 ns/day, 0.755 hours/ns, 367.689 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.194 | 2.194 | 2.194 | 0.0 | 80.67 Neigh | 0.15636 | 0.15636 | 0.15636 | 0.0 | 5.75 Comm | 0.039401 | 0.039401 | 0.039401 | 0.0 | 1.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31575 | 0.31575 | 0.31575 | 0.0 | 11.61 Other | | 0.01411 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2391 ave 2391 max 2391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37344 ave 37344 max 37344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37344 Ave neighs/atom = 9.336 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.873731684646, Press = 55.761235771855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.542 | 9.542 | 9.542 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 156.79137 156.79137 -16.483023 -16.483023 335.21107 335.21107 11484469 11484469 14.750495 14.750495 29000 158.13113 158.13113 -14.115326 -14.115326 333.22244 333.22244 13559894 13559894 12.684603 12.684603 Loop time of 2.43386 on 1 procs for 1000 steps with 4000 atoms Performance: 35.499 ns/day, 0.676 hours/ns, 410.871 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9596 | 1.9596 | 1.9596 | 0.0 | 80.52 Neigh | 0.1055 | 0.1055 | 0.1055 | 0.0 | 4.33 Comm | 0.018455 | 0.018455 | 0.018455 | 0.0 | 0.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33583 | 0.33583 | 0.33583 | 0.0 | 13.80 Other | | 0.01441 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2237 ave 2237 max 2237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31562 ave 31562 max 31562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31562 Ave neighs/atom = 7.8905 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.858865619381, Press = 54.0096717089276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.553 | 9.553 | 9.553 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 158.13113 158.13113 -14.115326 -14.115326 333.22244 333.22244 13559894 13559894 12.684603 12.684603 30000 161.63621 161.63621 -12.214648 -12.214648 336.32627 336.32627 16021434 16021434 10.776298 10.776298 Loop time of 2.25627 on 1 procs for 1000 steps with 4000 atoms Performance: 38.293 ns/day, 0.627 hours/ns, 443.210 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.866 | 1.866 | 1.866 | 0.0 | 82.70 Neigh | 0.10209 | 0.10209 | 0.10209 | 0.0 | 4.52 Comm | 0.037782 | 0.037782 | 0.037782 | 0.0 | 1.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23611 | 0.23611 | 0.23611 | 0.0 | 10.46 Other | | 0.01422 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2081 ave 2081 max 2081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26652 ave 26652 max 26652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26652 Ave neighs/atom = 6.663 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.903991950422, Press = 52.3227189765059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.578 | 9.578 | 9.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 161.63621 161.63621 -12.214648 -12.214648 336.32627 336.32627 16021434 16021434 10.776298 10.776298 31000 159.62265 159.62265 -10.424907 -10.424907 328.96854 328.96854 18953752 18953752 9.2774198 9.2774198 Loop time of 2.00391 on 1 procs for 1000 steps with 4000 atoms Performance: 43.116 ns/day, 0.557 hours/ns, 499.023 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6219 | 1.6219 | 1.6219 | 0.0 | 80.94 Neigh | 0.099435 | 0.099435 | 0.099435 | 0.0 | 4.96 Comm | 0.016761 | 0.016761 | 0.016761 | 0.0 | 0.84 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25214 | 0.25214 | 0.25214 | 0.0 | 12.58 Other | | 0.01368 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1973 ave 1973 max 1973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 5.6105 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.918777178236, Press = 50.7035935263848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.592 | 9.592 | 9.592 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 159.62265 159.62265 -10.424907 -10.424907 328.96854 328.96854 18953752 18953752 9.2774198 9.2774198 32000 162.30612 162.30612 -8.7595194 -8.7595194 330.93808 330.93808 22393970 22393970 7.8894811 7.8894811 Loop time of 1.89494 on 1 procs for 1000 steps with 4000 atoms Performance: 45.595 ns/day, 0.526 hours/ns, 527.720 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4121 | 1.4121 | 1.4121 | 0.0 | 74.52 Neigh | 0.097924 | 0.097924 | 0.097924 | 0.0 | 5.17 Comm | 0.036271 | 0.036271 | 0.036271 | 0.0 | 1.91 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29475 | 0.29475 | 0.29475 | 0.0 | 15.55 Other | | 0.05388 | | | 2.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1878 ave 1878 max 1878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19052 ave 19052 max 19052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19052 Ave neighs/atom = 4.763 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.93353387412, Press = 49.1463129448197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.621 | 9.621 | 9.621 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 162.30612 162.30612 -8.7595194 -8.7595194 330.93808 330.93808 22393970 22393970 7.8894811 7.8894811 33000 164.87414 164.87414 -7.5565212 -7.5565212 333.57881 333.57881 26475228 26475228 6.7414994 6.7414994 Loop time of 1.74149 on 1 procs for 1000 steps with 4000 atoms Performance: 49.613 ns/day, 0.484 hours/ns, 574.220 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3829 | 1.3829 | 1.3829 | 0.0 | 79.41 Neigh | 0.07741 | 0.07741 | 0.07741 | 0.0 | 4.45 Comm | 0.015445 | 0.015445 | 0.015445 | 0.0 | 0.89 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.21254 | 0.21254 | 0.21254 | 0.0 | 12.20 Other | | 0.05314 | | | 3.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1750 ave 1750 max 1750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16064 ave 16064 max 16064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16064 Ave neighs/atom = 4.016 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905160837365, Press = 47.6566543749693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.654 | 9.654 | 9.654 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 164.87414 164.87414 -7.5565212 -7.5565212 333.57881 333.57881 26475228 26475228 6.7414994 6.7414994 34000 169.76436 169.76436 -6.7815062 -6.7815062 341.53995 341.53995 31251515 31251515 5.7833377 5.7833377 Loop time of 1.64099 on 1 procs for 1000 steps with 4000 atoms Performance: 52.651 ns/day, 0.456 hours/ns, 609.388 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1788 | 1.1788 | 1.1788 | 0.0 | 71.83 Neigh | 0.081083 | 0.081083 | 0.081083 | 0.0 | 4.94 Comm | 0.055269 | 0.055269 | 0.055269 | 0.0 | 3.37 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29223 | 0.29223 | 0.29223 | 0.0 | 17.81 Other | | 0.03361 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13570 ave 13570 max 13570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13570 Ave neighs/atom = 3.3925 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.927971882463, Press = 46.2294220187682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.691 | 9.691 | 9.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 169.76436 169.76436 -6.7815062 -6.7815062 341.53995 341.53995 31251515 31251515 5.7833377 5.7833377 35000 168.06491 168.06491 -6.1193397 -6.1193397 336.97124 336.97124 36884551 36884551 4.8135512 4.8135512 Loop time of 1.5056 on 1 procs for 1000 steps with 4000 atoms Performance: 57.386 ns/day, 0.418 hours/ns, 664.189 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0314 | 1.0314 | 1.0314 | 0.0 | 68.50 Neigh | 0.11423 | 0.11423 | 0.11423 | 0.0 | 7.59 Comm | 0.094248 | 0.094248 | 0.094248 | 0.0 | 6.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24841 | 0.24841 | 0.24841 | 0.0 | 16.50 Other | | 0.01726 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1525 ave 1525 max 1525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11692 ave 11692 max 11692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11692 Ave neighs/atom = 2.923 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.918745568071, Press = 44.8668556895084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.731 | 9.731 | 9.731 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 168.06491 168.06491 -6.1193397 -6.1193397 336.97124 336.97124 36884551 36884551 4.8135512 4.8135512 36000 164.72061 164.72061 -5.1840828 -5.1840828 328.69214 328.69214 43529709 43529709 4.0465814 4.0465814 Loop time of 1.44702 on 1 procs for 1000 steps with 4000 atoms Performance: 59.709 ns/day, 0.402 hours/ns, 691.076 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.035 | 1.035 | 1.035 | 0.0 | 71.53 Neigh | 0.11468 | 0.11468 | 0.11468 | 0.0 | 7.93 Comm | 0.033824 | 0.033824 | 0.033824 | 0.0 | 2.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25105 | 0.25105 | 0.25105 | 0.0 | 17.35 Other | | 0.01242 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1435 ave 1435 max 1435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9928 ave 9928 max 9928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9928 Ave neighs/atom = 2.482 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.901132581055, Press = 43.5670641145612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.776 | 9.776 | 9.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 164.72061 164.72061 -5.1840828 -5.1840828 328.69214 328.69214 43529709 43529709 4.0465814 4.0465814 37000 164.42047 164.42047 -4.5778729 -4.5778729 326.93876 326.93876 51344489 51344489 3.4258328 3.4258328 Loop time of 1.38533 on 1 procs for 1000 steps with 4000 atoms Performance: 62.368 ns/day, 0.385 hours/ns, 721.848 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85604 | 0.85604 | 0.85604 | 0.0 | 61.79 Neigh | 0.13377 | 0.13377 | 0.13377 | 0.0 | 9.66 Comm | 0.013138 | 0.013138 | 0.013138 | 0.0 | 0.95 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.37004 | 0.37004 | 0.37004 | 0.0 | 26.71 Other | | 0.01231 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8476 Ave neighs/atom = 2.119 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.865321683991, Press = 42.3274356950155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.824 | 9.824 | 9.824 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 164.42047 164.42047 -4.5778729 -4.5778729 326.93876 326.93876 51344489 51344489 3.4258328 3.4258328 38000 169.33176 169.33176 -3.694361 -3.694361 334.73077 334.73077 60568538 60568538 2.9729867 2.9729867 Loop time of 1.33007 on 1 procs for 1000 steps with 4000 atoms Performance: 64.959 ns/day, 0.369 hours/ns, 751.838 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91701 | 0.91701 | 0.91701 | 0.0 | 68.94 Neigh | 0.093597 | 0.093597 | 0.093597 | 0.0 | 7.04 Comm | 0.012903 | 0.012903 | 0.012903 | 0.0 | 0.97 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27395 | 0.27395 | 0.27395 | 0.0 | 20.60 Other | | 0.03259 | | | 2.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1254 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7276 ave 7276 max 7276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7276 Ave neighs/atom = 1.819 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.87899562715, Press = 41.1462458108238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.877 | 9.877 | 9.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 169.33176 169.33176 -3.694361 -3.694361 334.73077 334.73077 60568538 60568538 2.9729867 2.9729867 39000 169.84024 169.84024 -3.0857392 -3.0857392 334.53704 334.53704 71416211 71416211 2.5597188 2.5597188 Loop time of 1.24424 on 1 procs for 1000 steps with 4000 atoms Performance: 69.440 ns/day, 0.346 hours/ns, 803.702 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75423 | 0.75423 | 0.75423 | 0.0 | 60.62 Neigh | 0.094099 | 0.094099 | 0.094099 | 0.0 | 7.56 Comm | 0.012509 | 0.012509 | 0.012509 | 0.0 | 1.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.3312 | 0.3312 | 0.3312 | 0.0 | 26.62 Other | | 0.05216 | | | 4.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1162 ave 1162 max 1162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6212 ave 6212 max 6212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6212 Ave neighs/atom = 1.553 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.825215318623, Press = 40.0198430737772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.964 | 9.964 | 9.964 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 169.84024 169.84024 -3.0857392 -3.0857392 334.53704 334.53704 71416211 71416211 2.5597188 2.5597188 40000 170.12794 170.12794 -2.6334351 -2.6334351 334.2186 334.2186 84189655 84189655 2.1564417 2.1564417 Loop time of 1.1873 on 1 procs for 1000 steps with 4000 atoms Performance: 72.770 ns/day, 0.330 hours/ns, 842.250 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79717 | 0.79717 | 0.79717 | 0.0 | 67.14 Neigh | 0.075346 | 0.075346 | 0.075346 | 0.0 | 6.35 Comm | 0.012207 | 0.012207 | 0.012207 | 0.0 | 1.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2908 | 0.2908 | 0.2908 | 0.0 | 24.49 Other | | 0.01174 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5220 ave 5220 max 5220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5220 Ave neighs/atom = 1.305 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.806545467201, Press = 38.9460680817784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.03 | 10.03 | 10.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 170.12794 170.12794 -2.6334351 -2.6334351 334.2186 334.2186 84189655 84189655 2.1564417 2.1564417 41000 172.50529 172.50529 -2.2459299 -2.2459299 338.06808 338.06808 99221769 99221769 1.855772 1.855772 Loop time of 1.18443 on 1 procs for 1000 steps with 4000 atoms Performance: 72.946 ns/day, 0.329 hours/ns, 844.286 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70811 | 0.70811 | 0.70811 | 0.0 | 59.79 Neigh | 0.14139 | 0.14139 | 0.14139 | 0.0 | 11.94 Comm | 0.011699 | 0.011699 | 0.011699 | 0.0 | 0.99 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.31168 | 0.31168 | 0.31168 | 0.0 | 26.31 Other | | 0.01151 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1006 ave 1006 max 1006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4362 ave 4362 max 4362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4362 Ave neighs/atom = 1.0905 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.81820180568, Press = 37.9221747465371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.13 | 10.13 | 10.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 172.50529 172.50529 -2.2459299 -2.2459299 338.06808 338.06808 99221769 99221769 1.855772 1.855772 42000 171.77458 171.77458 -1.8914115 -1.8914115 335.96864 335.96864 1.169581e+08 1.169581e+08 1.5734772 1.5734772 Loop time of 1.1298 on 1 procs for 1000 steps with 4000 atoms Performance: 76.474 ns/day, 0.314 hours/ns, 885.114 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6502 | 0.6502 | 0.6502 | 0.0 | 57.55 Neigh | 0.062605 | 0.062605 | 0.062605 | 0.0 | 5.54 Comm | 0.031375 | 0.031375 | 0.031375 | 0.0 | 2.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37385 | 0.37385 | 0.37385 | 0.0 | 33.09 Other | | 0.01174 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 944 ave 944 max 944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3726 ave 3726 max 3726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3726 Ave neighs/atom = 0.9315 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840698739028, Press = 36.9456797893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 171.77458 171.77458 -1.8914115 -1.8914115 335.96864 335.96864 1.169581e+08 1.169581e+08 1.5734772 1.5734772 43000 169.02441 169.02441 -1.5216871 -1.5216871 329.93299 329.93299 1.3771154e+08 1.3771154e+08 1.3143437 1.3143437 Loop time of 1.06245 on 1 procs for 1000 steps with 4000 atoms Performance: 81.321 ns/day, 0.295 hours/ns, 941.219 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66486 | 0.66486 | 0.66486 | 0.0 | 62.58 Neigh | 0.085019 | 0.085019 | 0.085019 | 0.0 | 8.00 Comm | 0.010782 | 0.010782 | 0.010782 | 0.0 | 1.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.29079 | 0.29079 | 0.29079 | 0.0 | 27.37 Other | | 0.01098 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 874 ave 874 max 874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3144 ave 3144 max 3144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3144 Ave neighs/atom = 0.786 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.832351696576, Press = 36.0135320361266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.38 | 10.38 | 10.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 169.02441 169.02441 -1.5216871 -1.5216871 329.93299 329.93299 1.3771154e+08 1.3771154e+08 1.3143437 1.3143437 44000 170.15704 170.15704 -1.3988159 -1.3988159 331.88643 331.88643 1.6212872e+08 1.6212872e+08 1.1181753 1.1181753 Loop time of 1.07385 on 1 procs for 1000 steps with 4000 atoms Performance: 80.458 ns/day, 0.298 hours/ns, 931.225 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5724 | 0.5724 | 0.5724 | 0.0 | 53.30 Neigh | 0.16781 | 0.16781 | 0.16781 | 0.0 | 15.63 Comm | 0.010639 | 0.010639 | 0.010639 | 0.0 | 0.99 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.3117 | 0.3117 | 0.3117 | 0.0 | 29.03 Other | | 0.01128 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 814 ave 814 max 814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2698 ave 2698 max 2698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2698 Ave neighs/atom = 0.6745 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840984547557, Press = 35.1236697416447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 170.15704 170.15704 -1.3988159 -1.3988159 331.88643 331.88643 1.6212872e+08 1.6212872e+08 1.1181753 1.1181753 45000 170.78594 170.78594 -1.2603027 -1.2603027 332.83513 332.83513 1.9083218e+08 1.9083218e+08 0.95823618 0.95823618 Loop time of 1.0472 on 1 procs for 1000 steps with 4000 atoms Performance: 82.506 ns/day, 0.291 hours/ns, 954.927 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57995 | 0.57995 | 0.57995 | 0.0 | 55.38 Neigh | 0.11249 | 0.11249 | 0.11249 | 0.0 | 10.74 Comm | 0.010332 | 0.010332 | 0.010332 | 0.0 | 0.99 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33333 | 0.33333 | 0.33333 | 0.0 | 31.83 Other | | 0.01107 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 753 ave 753 max 753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2276 ave 2276 max 2276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2276 Ave neighs/atom = 0.569 Neighbor list builds = 52 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.867511832754, Press = 34.2736596632026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 170.78594 170.78594 -1.2603027 -1.2603027 332.83513 332.83513 1.9083218e+08 1.9083218e+08 0.95823618 0.95823618 46000 172.62946 172.62946 -1.1016855 -1.1016855 336.09468 336.09468 2.2451955e+08 2.2451955e+08 0.81973235 0.81973235 Loop time of 1.0083 on 1 procs for 1000 steps with 4000 atoms Performance: 85.689 ns/day, 0.280 hours/ns, 991.773 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53986 | 0.53986 | 0.53986 | 0.0 | 53.54 Neigh | 0.11645 | 0.11645 | 0.11645 | 0.0 | 11.55 Comm | 0.049902 | 0.049902 | 0.049902 | 0.0 | 4.95 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.2914 | 0.2914 | 0.2914 | 0.0 | 28.90 Other | | 0.01067 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 695 ave 695 max 695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1882 ave 1882 max 1882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1882 Ave neighs/atom = 0.4705 Neighbor list builds = 54 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.869057506189, Press = 33.4612245389046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.91 | 10.91 | 10.91 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 172.62946 172.62946 -1.1016855 -1.1016855 336.09468 336.09468 2.2451955e+08 2.2451955e+08 0.81973235 0.81973235 47000 173.50943 173.50943 -0.9281144 -0.9281144 337.46126 337.46126 2.6403592e+08 2.6403592e+08 0.70231595 0.70231595 Loop time of 0.988596 on 1 procs for 1000 steps with 4000 atoms Performance: 87.397 ns/day, 0.275 hours/ns, 1011.535 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42017 | 0.42017 | 0.42017 | 0.0 | 42.50 Neigh | 0.17988 | 0.17988 | 0.17988 | 0.0 | 18.20 Comm | 0.049672 | 0.049672 | 0.049672 | 0.0 | 5.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30859 | 0.30859 | 0.30859 | 0.0 | 31.21 Other | | 0.03026 | | | 3.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1568 ave 1568 max 1568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1568 Ave neighs/atom = 0.392 Neighbor list builds = 57 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 264035921.891445 A^3 has become larger than 231910452.548941 A^3. Aborting calculation. Total wall time: 0:09:16