# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855324625968933*${_u_distance} variable latticeconst_converted equal 2.855324625968933*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532462596893 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000258207 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23279.1153807964 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*1*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1153807964*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1153807964 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8174.2907 -8174.2907 -8244.8702 -8244.8702 273.15 273.15 23279.115 23279.115 3238.3928 3238.3928 1000 -8099.708 -8099.708 -8164.741 -8164.741 251.68434 251.68434 23390.613 23390.613 -2461.3062 -2461.3062 Loop time of 25.6079 on 1 procs for 1000 steps with 2000 atoms Performance: 3.374 ns/day, 7.113 hours/ns, 39.050 timesteps/s 22.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.194 | 25.194 | 25.194 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065164 | 0.065164 | 0.065164 | 0.0 | 0.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27596 | 0.27596 | 0.27596 | 0.0 | 1.08 Other | | 0.07321 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8099.708 -8099.708 -8164.741 -8164.741 251.68434 251.68434 23390.613 23390.613 -2461.3062 -2461.3062 2000 -8099.5294 -8099.5294 -8172.5194 -8172.5194 282.47916 282.47916 23393.17 23393.17 -3126.3006 -3126.3006 Loop time of 26.6015 on 1 procs for 1000 steps with 2000 atoms Performance: 3.248 ns/day, 7.389 hours/ns, 37.592 timesteps/s 23.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.828 | 25.828 | 25.828 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076343 | 0.076343 | 0.076343 | 0.0 | 0.29 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.51369 | 0.51369 | 0.51369 | 0.0 | 1.93 Other | | 0.1837 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277656 ave 277656 max 277656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277656 Ave neighs/atom = 138.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8099.5294 -8099.5294 -8172.5194 -8172.5194 282.47916 282.47916 23393.17 23393.17 -3126.3006 -3126.3006 3000 -8100.4561 -8100.4561 -8165.8063 -8165.8063 252.91208 252.91208 23356.227 23356.227 18.115666 18.115666 Loop time of 27.5501 on 1 procs for 1000 steps with 2000 atoms Performance: 3.136 ns/day, 7.653 hours/ns, 36.298 timesteps/s 22.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.913 | 26.913 | 26.913 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2939 | 0.2939 | 0.2939 | 0.0 | 1.07 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.32954 | 0.32954 | 0.32954 | 0.0 | 1.20 Other | | 0.01367 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276566 ave 276566 max 276566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276566 Ave neighs/atom = 138.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8100.4561 -8100.4561 -8165.8063 -8165.8063 252.91208 252.91208 23356.227 23356.227 18.115666 18.115666 4000 -8098.8367 -8098.8367 -8169.6473 -8169.6473 274.04445 274.04445 23382.028 23382.028 -2020.2486 -2020.2486 Loop time of 24.5943 on 1 procs for 1000 steps with 2000 atoms Performance: 3.513 ns/day, 6.832 hours/ns, 40.660 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.159 | 24.159 | 24.159 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095921 | 0.095921 | 0.095921 | 0.0 | 0.39 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.32647 | 0.32647 | 0.32647 | 0.0 | 1.33 Other | | 0.01319 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277206 ave 277206 max 277206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277206 Ave neighs/atom = 138.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8098.8367 -8098.8367 -8169.6473 -8169.6473 274.04445 274.04445 23382.028 23382.028 -2020.2486 -2020.2486 5000 -8101.2871 -8101.2871 -8169.1609 -8169.1609 262.67869 262.67869 23363.083 23363.083 -306.33043 -306.33043 Loop time of 25.6307 on 1 procs for 1000 steps with 2000 atoms Performance: 3.371 ns/day, 7.120 hours/ns, 39.016 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.053 | 25.053 | 25.053 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13784 | 0.13784 | 0.13784 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.36583 | 0.36583 | 0.36583 | 0.0 | 1.43 Other | | 0.07378 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276788 ave 276788 max 276788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276788 Ave neighs/atom = 138.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.858804084036, Press = 316.092592839238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8101.2871 -8101.2871 -8169.1609 -8169.1609 262.67869 262.67869 23363.083 23363.083 -306.33043 -306.33043 6000 -8098.6066 -8098.6066 -8170.4441 -8170.4441 278.01861 278.01861 23369.812 23369.812 -979.4255 -979.4255 Loop time of 25.3424 on 1 procs for 1000 steps with 2000 atoms Performance: 3.409 ns/day, 7.040 hours/ns, 39.460 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.932 | 24.932 | 24.932 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065938 | 0.065938 | 0.065938 | 0.0 | 0.26 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.26061 | 0.26061 | 0.26061 | 0.0 | 1.03 Other | | 0.08344 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276564 ave 276564 max 276564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276564 Ave neighs/atom = 138.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.225565743184, Press = 38.0962872623848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8098.6066 -8098.6066 -8170.4441 -8170.4441 278.01861 278.01861 23369.812 23369.812 -979.4255 -979.4255 7000 -8102.6444 -8102.6444 -8173.6103 -8173.6103 274.64503 274.64503 23384.869 23384.869 -1993.8433 -1993.8433 Loop time of 24.8208 on 1 procs for 1000 steps with 2000 atoms Performance: 3.481 ns/day, 6.895 hours/ns, 40.289 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.11 | 24.11 | 24.11 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19551 | 0.19551 | 0.19551 | 0.0 | 0.79 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.41205 | 0.41205 | 0.41205 | 0.0 | 1.66 Other | | 0.1032 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277050 ave 277050 max 277050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277050 Ave neighs/atom = 138.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.059216625056, Press = -0.968511389060649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8102.6444 -8102.6444 -8173.6103 -8173.6103 274.64503 274.64503 23384.869 23384.869 -1993.8433 -1993.8433 8000 -8099.9802 -8099.9802 -8170.3954 -8170.3954 272.51419 272.51419 23378.116 23378.116 -1561.8703 -1561.8703 Loop time of 24.923 on 1 procs for 1000 steps with 2000 atoms Performance: 3.467 ns/day, 6.923 hours/ns, 40.124 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.241 | 24.241 | 24.241 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21607 | 0.21607 | 0.21607 | 0.0 | 0.87 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.39228 | 0.39228 | 0.39228 | 0.0 | 1.57 Other | | 0.07344 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276052 ave 276052 max 276052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276052 Ave neighs/atom = 138.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.442716078338, Press = -18.4216922939394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8099.9802 -8099.9802 -8170.3954 -8170.3954 272.51419 272.51419 23378.116 23378.116 -1561.8703 -1561.8703 9000 -8096.9366 -8096.9366 -8171.0968 -8171.0968 287.00773 287.00773 23342.48 23342.48 734.84168 734.84168 Loop time of 23.688 on 1 procs for 1000 steps with 2000 atoms Performance: 3.647 ns/day, 6.580 hours/ns, 42.215 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.918 | 22.918 | 22.918 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31656 | 0.31656 | 0.31656 | 0.0 | 1.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34979 | 0.34979 | 0.34979 | 0.0 | 1.48 Other | | 0.1032 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276746 ave 276746 max 276746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276746 Ave neighs/atom = 138.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.82859711257, Press = -4.59772970997923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8096.9366 -8096.9366 -8171.0968 -8171.0968 287.00773 287.00773 23342.48 23342.48 734.84168 734.84168 10000 -8100.7696 -8100.7696 -8170.6776 -8170.6776 270.55121 270.55121 23310.919 23310.919 2967.2066 2967.2066 Loop time of 23.4153 on 1 procs for 1000 steps with 2000 atoms Performance: 3.690 ns/day, 6.504 hours/ns, 42.707 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.085 | 23.085 | 23.085 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11643 | 0.11643 | 0.11643 | 0.0 | 0.50 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.17055 | 0.17055 | 0.17055 | 0.0 | 0.73 Other | | 0.04343 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277046 ave 277046 max 277046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277046 Ave neighs/atom = 138.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.68192561851, Press = 15.1648076984852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8100.7696 -8100.7696 -8170.6776 -8170.6776 270.55121 270.55121 23310.919 23310.919 2967.2066 2967.2066 11000 -8098.671 -8098.671 -8170.3705 -8170.3705 277.48417 277.48417 23332.155 23332.155 1365.4404 1365.4404 Loop time of 23.8344 on 1 procs for 1000 steps with 2000 atoms Performance: 3.625 ns/day, 6.621 hours/ns, 41.956 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.244 | 23.244 | 23.244 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15626 | 0.15626 | 0.15626 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30046 | 0.30046 | 0.30046 | 0.0 | 1.26 Other | | 0.1335 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277470 ave 277470 max 277470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277470 Ave neighs/atom = 138.735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.813889833417, Press = 15.4985703624841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8098.671 -8098.671 -8170.3705 -8170.3705 277.48417 277.48417 23332.155 23332.155 1365.4404 1365.4404 12000 -8098.1933 -8098.1933 -8171.3551 -8171.3551 283.14371 283.14371 23352.829 23352.829 -72.537899 -72.537899 Loop time of 24.7718 on 1 procs for 1000 steps with 2000 atoms Performance: 3.488 ns/day, 6.881 hours/ns, 40.369 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.346 | 24.346 | 24.346 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14688 | 0.14688 | 0.14688 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23471 | 0.23471 | 0.23471 | 0.0 | 0.95 Other | | 0.04409 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277212 ave 277212 max 277212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277212 Ave neighs/atom = 138.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.968389255315, Press = 11.6373230204853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8098.1933 -8098.1933 -8171.3551 -8171.3551 283.14371 283.14371 23352.829 23352.829 -72.537899 -72.537899 13000 -8099.2053 -8099.2053 -8170.1013 -8170.1013 274.37516 274.37516 23351.545 23351.545 231.8544 231.8544 Loop time of 25.4721 on 1 procs for 1000 steps with 2000 atoms Performance: 3.392 ns/day, 7.076 hours/ns, 39.259 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.033 | 25.033 | 25.033 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076022 | 0.076022 | 0.076022 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30999 | 0.30999 | 0.30999 | 0.0 | 1.22 Other | | 0.05339 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276990 ave 276990 max 276990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276990 Ave neighs/atom = 138.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.349562046734, Press = 8.42368301313611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8099.2053 -8099.2053 -8170.1013 -8170.1013 274.37516 274.37516 23351.545 23351.545 231.8544 231.8544 14000 -8098.0184 -8098.0184 -8168.8109 -8168.8109 273.9743 273.9743 23355.653 23355.653 -10.050156 -10.050156 Loop time of 25.8104 on 1 procs for 1000 steps with 2000 atoms Performance: 3.347 ns/day, 7.170 hours/ns, 38.744 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.366 | 25.366 | 25.366 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1867 | 0.1867 | 0.1867 | 0.0 | 0.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24403 | 0.24403 | 0.24403 | 0.0 | 0.95 Other | | 0.01353 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276974 ave 276974 max 276974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276974 Ave neighs/atom = 138.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.407848451302, Press = 5.87731227941998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8098.0184 -8098.0184 -8168.8109 -8168.8109 273.9743 273.9743 23355.653 23355.653 -10.050156 -10.050156 15000 -8099.5934 -8099.5934 -8168.9659 -8168.9659 268.47887 268.47887 23369.993 23369.993 -936.02391 -936.02391 Loop time of 25.4003 on 1 procs for 1000 steps with 2000 atoms Performance: 3.402 ns/day, 7.056 hours/ns, 39.370 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.736 | 24.736 | 24.736 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16604 | 0.16604 | 0.16604 | 0.0 | 0.65 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.45514 | 0.45514 | 0.45514 | 0.0 | 1.79 Other | | 0.04356 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277152 ave 277152 max 277152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277152 Ave neighs/atom = 138.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.639330307952, Press = 6.8916548856189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8099.5934 -8099.5934 -8168.9659 -8168.9659 268.47887 268.47887 23369.993 23369.993 -936.02391 -936.02391 16000 -8099.9317 -8099.9317 -8168.5032 -8168.5032 265.37905 265.37905 23393.281 23393.281 -2606.911 -2606.911 Loop time of 24.6275 on 1 procs for 1000 steps with 2000 atoms Performance: 3.508 ns/day, 6.841 hours/ns, 40.605 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.968 | 23.968 | 23.968 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16567 | 0.16567 | 0.16567 | 0.0 | 0.67 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33008 | 0.33008 | 0.33008 | 0.0 | 1.34 Other | | 0.1634 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276910 ave 276910 max 276910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276910 Ave neighs/atom = 138.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.569334325826, Press = 7.64055127813727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8099.9317 -8099.9317 -8168.5032 -8168.5032 265.37905 265.37905 23393.281 23393.281 -2606.911 -2606.911 17000 -8100.4248 -8100.4248 -8170.8978 -8170.8978 272.73771 272.73771 23407.181 23407.181 -3519.879 -3519.879 Loop time of 24.7484 on 1 procs for 1000 steps with 2000 atoms Performance: 3.491 ns/day, 6.875 hours/ns, 40.407 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.212 | 24.212 | 24.212 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070603 | 0.070603 | 0.070603 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.36193 | 0.36193 | 0.36193 | 0.0 | 1.46 Other | | 0.1038 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276498 ave 276498 max 276498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276498 Ave neighs/atom = 138.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.500012692427, Press = 0.149204746402538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8100.4248 -8100.4248 -8170.8978 -8170.8978 272.73771 272.73771 23407.181 23407.181 -3519.879 -3519.879 18000 -8099.3531 -8099.3531 -8169.7858 -8169.7858 272.58176 272.58176 23366.994 23366.994 -881.55294 -881.55294 Loop time of 23.4309 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.509 hours/ns, 42.679 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.91 | 22.91 | 22.91 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14644 | 0.14644 | 0.14644 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27073 | 0.27073 | 0.27073 | 0.0 | 1.16 Other | | 0.1034 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276248 ave 276248 max 276248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276248 Ave neighs/atom = 138.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.468728123108, Press = -1.1584444969825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8099.3531 -8099.3531 -8169.7858 -8169.7858 272.58176 272.58176 23366.994 23366.994 -881.55294 -881.55294 19000 -8102.1514 -8102.1514 -8170.9102 -8170.9102 266.10385 266.10385 23339.847 23339.847 869.02061 869.02061 Loop time of 24.1754 on 1 procs for 1000 steps with 2000 atoms Performance: 3.574 ns/day, 6.715 hours/ns, 41.364 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.555 | 23.555 | 23.555 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17563 | 0.17563 | 0.17563 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38114 | 0.38114 | 0.38114 | 0.0 | 1.58 Other | | 0.06384 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276756 ave 276756 max 276756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276756 Ave neighs/atom = 138.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.4468662541, Press = -0.560157289474172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8102.1514 -8102.1514 -8170.9102 -8170.9102 266.10385 266.10385 23339.847 23339.847 869.02061 869.02061 20000 -8098.2093 -8098.2093 -8170.4546 -8170.4546 279.59667 279.59667 23342.294 23342.294 543.86599 543.86599 Loop time of 25.766 on 1 procs for 1000 steps with 2000 atoms Performance: 3.353 ns/day, 7.157 hours/ns, 38.811 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.296 | 25.296 | 25.296 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10536 | 0.10536 | 0.10536 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3112 | 0.3112 | 0.3112 | 0.0 | 1.21 Other | | 0.05337 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277084 ave 277084 max 277084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277084 Ave neighs/atom = 138.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.333168319554, Press = 0.22729713449106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8098.2093 -8098.2093 -8170.4546 -8170.4546 279.59667 279.59667 23342.294 23342.294 543.86599 543.86599 21000 -8102.562 -8102.562 -8172.4821 -8172.4821 270.59797 270.59797 23327.331 23327.331 1597.6151 1597.6151 Loop time of 25.9145 on 1 procs for 1000 steps with 2000 atoms Performance: 3.334 ns/day, 7.198 hours/ns, 38.589 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.366 | 25.366 | 25.366 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14798 | 0.14798 | 0.14798 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38603 | 0.38603 | 0.38603 | 0.0 | 1.49 Other | | 0.01392 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277130 ave 277130 max 277130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277130 Ave neighs/atom = 138.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.245982808293, Press = 1.64070084415336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8102.562 -8102.562 -8172.4821 -8172.4821 270.59797 270.59797 23327.331 23327.331 1597.6151 1597.6151 22000 -8098.3384 -8098.3384 -8168.048 -8168.048 269.78336 269.78336 23346.561 23346.561 821.73872 821.73872 Loop time of 24.0946 on 1 procs for 1000 steps with 2000 atoms Performance: 3.586 ns/day, 6.693 hours/ns, 41.503 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.543 | 23.543 | 23.543 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18623 | 0.18623 | 0.18623 | 0.0 | 0.77 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35184 | 0.35184 | 0.35184 | 0.0 | 1.46 Other | | 0.01332 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277036 ave 277036 max 277036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277036 Ave neighs/atom = 138.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.134813413209, Press = 0.9734657733951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8098.3384 -8098.3384 -8168.048 -8168.048 269.78336 269.78336 23346.561 23346.561 821.73872 821.73872 23000 -8098.8247 -8098.8247 -8167.9325 -8167.9325 267.45412 267.45412 23356.921 23356.921 45.553783 45.553783 Loop time of 23.2196 on 1 procs for 1000 steps with 2000 atoms Performance: 3.721 ns/day, 6.450 hours/ns, 43.067 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.81 | 22.81 | 22.81 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1557 | 0.1557 | 0.1557 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21093 | 0.21093 | 0.21093 | 0.0 | 0.91 Other | | 0.0431 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277064 ave 277064 max 277064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277064 Ave neighs/atom = 138.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.089836826688, Press = 1.51374856022044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8098.8247 -8098.8247 -8167.9325 -8167.9325 267.45412 267.45412 23356.921 23356.921 45.553783 45.553783 24000 -8101.0511 -8101.0511 -8170.5528 -8170.5528 268.97904 268.97904 23364.78 23364.78 -709.45664 -709.45664 Loop time of 22.0429 on 1 procs for 1000 steps with 2000 atoms Performance: 3.920 ns/day, 6.123 hours/ns, 45.366 timesteps/s 27.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.634 | 21.634 | 21.634 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095264 | 0.095264 | 0.095264 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27031 | 0.27031 | 0.27031 | 0.0 | 1.23 Other | | 0.04327 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277210 ave 277210 max 277210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277210 Ave neighs/atom = 138.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.119465426651, Press = 0.607723187551346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8101.0511 -8101.0511 -8170.5528 -8170.5528 268.97904 268.97904 23364.78 23364.78 -709.45664 -709.45664 25000 -8099.2368 -8099.2368 -8168.545 -8168.545 268.23002 268.23002 23367.508 23367.508 -793.37249 -793.37249 Loop time of 22.1642 on 1 procs for 1000 steps with 2000 atoms Performance: 3.898 ns/day, 6.157 hours/ns, 45.118 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.759 | 21.759 | 21.759 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057838 | 0.057838 | 0.057838 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2941 | 0.2941 | 0.2941 | 0.0 | 1.33 Other | | 0.05364 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277062 ave 277062 max 277062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277062 Ave neighs/atom = 138.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.986254565362, Press = -0.757063884143368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8099.2368 -8099.2368 -8168.545 -8168.545 268.23002 268.23002 23367.508 23367.508 -793.37249 -793.37249 26000 -8101.8568 -8101.8568 -8170.8198 -8170.8198 266.89426 266.89426 23360.309 23360.309 -592.15067 -592.15067 Loop time of 21.4555 on 1 procs for 1000 steps with 2000 atoms Performance: 4.027 ns/day, 5.960 hours/ns, 46.608 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.984 | 20.984 | 20.984 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11599 | 0.11599 | 0.11599 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30202 | 0.30202 | 0.30202 | 0.0 | 1.41 Other | | 0.05338 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276932 ave 276932 max 276932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276932 Ave neighs/atom = 138.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.971693102586, Press = -1.6819005415957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8101.8568 -8101.8568 -8170.8198 -8170.8198 266.89426 266.89426 23360.309 23360.309 -592.15067 -592.15067 27000 -8095.0025 -8095.0025 -8167.3715 -8167.3715 280.07556 280.07556 23352.106 23352.106 835.13848 835.13848 Loop time of 21.2214 on 1 procs for 1000 steps with 2000 atoms Performance: 4.071 ns/day, 5.895 hours/ns, 47.122 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.56 | 20.56 | 20.56 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04491 | 0.04491 | 0.04491 | 0.0 | 0.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.49097 | 0.49097 | 0.49097 | 0.0 | 2.31 Other | | 0.1251 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276884 ave 276884 max 276884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276884 Ave neighs/atom = 138.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.032819608209, Press = -2.29079432513651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8095.0025 -8095.0025 -8167.3715 -8167.3715 280.07556 280.07556 23352.106 23352.106 835.13848 835.13848 28000 -8100.6732 -8100.6732 -8170.8035 -8170.8035 271.4113 271.4113 23307.884 23307.884 3367.8528 3367.8528 Loop time of 20.6397 on 1 procs for 1000 steps with 2000 atoms Performance: 4.186 ns/day, 5.733 hours/ns, 48.450 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.241 | 20.241 | 20.241 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10537 | 0.10537 | 0.10537 | 0.0 | 0.51 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.28011 | 0.28011 | 0.28011 | 0.0 | 1.36 Other | | 0.01307 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277146 ave 277146 max 277146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277146 Ave neighs/atom = 138.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.099449311732, Press = -1.71170421989699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8100.6732 -8100.6732 -8170.8035 -8170.8035 271.4113 271.4113 23307.884 23307.884 3367.8528 3367.8528 29000 -8103.6878 -8103.6878 -8171.5979 -8171.5979 262.8191 262.8191 23325.477 23325.477 1918.3029 1918.3029 Loop time of 19.9866 on 1 procs for 1000 steps with 2000 atoms Performance: 4.323 ns/day, 5.552 hours/ns, 50.034 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.435 | 19.435 | 19.435 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065887 | 0.065887 | 0.065887 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.43248 | 0.43248 | 0.43248 | 0.0 | 2.16 Other | | 0.05353 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277268 ave 277268 max 277268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277268 Ave neighs/atom = 138.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.089825144267, Press = 1.4890652276301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8103.6878 -8103.6878 -8171.5979 -8171.5979 262.8191 262.8191 23325.477 23325.477 1918.3029 1918.3029 30000 -8098.2098 -8098.2098 -8170.0091 -8170.0091 277.87051 277.87051 23372.377 23372.377 -942.33251 -942.33251 Loop time of 20.5469 on 1 procs for 1000 steps with 2000 atoms Performance: 4.205 ns/day, 5.707 hours/ns, 48.669 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.206 | 20.206 | 20.206 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099241 | 0.099241 | 0.099241 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20721 | 0.20721 | 0.20721 | 0.0 | 1.01 Other | | 0.03424 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277144 ave 277144 max 277144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277144 Ave neighs/atom = 138.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.026096477415, Press = 0.501137296846091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8098.2098 -8098.2098 -8170.0091 -8170.0091 277.87051 277.87051 23372.377 23372.377 -942.33251 -942.33251 31000 -8098.6897 -8098.6897 -8169.2993 -8169.2993 273.26643 273.26643 23368.06 23368.06 -810.41213 -810.41213 Loop time of 20.6156 on 1 procs for 1000 steps with 2000 atoms Performance: 4.191 ns/day, 5.727 hours/ns, 48.507 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.043 | 20.043 | 20.043 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12653 | 0.12653 | 0.12653 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37238 | 0.37238 | 0.37238 | 0.0 | 1.81 Other | | 0.0736 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276912 ave 276912 max 276912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276912 Ave neighs/atom = 138.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.956788825038, Press = 0.802530715256473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8098.6897 -8098.6897 -8169.2993 -8169.2993 273.26643 273.26643 23368.06 23368.06 -810.41213 -810.41213 32000 -8101.06 -8101.06 -8172.68 -8172.68 277.17677 277.17677 23388.434 23388.434 -2417.9176 -2417.9176 Loop time of 20.4123 on 1 procs for 1000 steps with 2000 atoms Performance: 4.233 ns/day, 5.670 hours/ns, 48.990 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.797 | 19.797 | 19.797 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1199 | 0.1199 | 0.1199 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.46209 | 0.46209 | 0.46209 | 0.0 | 2.26 Other | | 0.03338 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276602 ave 276602 max 276602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276602 Ave neighs/atom = 138.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.905604556344, Press = 0.000422981708116959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8101.06 -8101.06 -8172.68 -8172.68 277.17677 277.17677 23388.434 23388.434 -2417.9176 -2417.9176 33000 -8099.8815 -8099.8815 -8170.9476 -8170.9476 275.03323 275.03323 23393.7 23393.7 -2760.0317 -2760.0317 Loop time of 18.6265 on 1 procs for 1000 steps with 2000 atoms Performance: 4.639 ns/day, 5.174 hours/ns, 53.687 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.128 | 18.128 | 18.128 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15501 | 0.15501 | 0.15501 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30026 | 0.30026 | 0.30026 | 0.0 | 1.61 Other | | 0.04318 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276308 ave 276308 max 276308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276308 Ave neighs/atom = 138.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.904984673884, Press = -2.91358560584723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8099.8815 -8099.8815 -8170.9476 -8170.9476 275.03323 275.03323 23393.7 23393.7 -2760.0317 -2760.0317 34000 -8102.1585 -8102.1585 -8170.7059 -8170.7059 265.28532 265.28532 23338.923 23338.923 979.10033 979.10033 Loop time of 19.2438 on 1 procs for 1000 steps with 2000 atoms Performance: 4.490 ns/day, 5.345 hours/ns, 51.965 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.805 | 18.805 | 18.805 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11495 | 0.11495 | 0.11495 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25955 | 0.25955 | 0.25955 | 0.0 | 1.35 Other | | 0.06377 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276492 ave 276492 max 276492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276492 Ave neighs/atom = 138.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.820090316162, Press = -1.41721641320213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8102.1585 -8102.1585 -8170.7059 -8170.7059 265.28532 265.28532 23338.923 23338.923 979.10033 979.10033 35000 -8099.4504 -8099.4504 -8170.1174 -8170.1174 273.48859 273.48859 23337.396 23337.396 1557.3253 1557.3253 Loop time of 19.3116 on 1 procs for 1000 steps with 2000 atoms Performance: 4.474 ns/day, 5.364 hours/ns, 51.782 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.861 | 18.861 | 18.861 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20595 | 0.20595 | 0.20595 | 0.0 | 1.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21217 | 0.21217 | 0.21217 | 0.0 | 1.10 Other | | 0.03283 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276944 ave 276944 max 276944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276944 Ave neighs/atom = 138.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.806087045787, Press = -0.203088145299433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8099.4504 -8099.4504 -8170.1174 -8170.1174 273.48859 273.48859 23337.396 23337.396 1557.3253 1557.3253 36000 -8101.1551 -8101.1551 -8172.1801 -8172.1801 274.87403 274.87403 23344.769 23344.769 605.40924 605.40924 Loop time of 19.1732 on 1 procs for 1000 steps with 2000 atoms Performance: 4.506 ns/day, 5.326 hours/ns, 52.156 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.697 | 18.697 | 18.697 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13855 | 0.13855 | 0.13855 | 0.0 | 0.72 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.231 | 0.231 | 0.231 | 0.0 | 1.20 Other | | 0.1068 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276948 ave 276948 max 276948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276948 Ave neighs/atom = 138.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.734186915558, Press = 1.40064649538929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8101.1551 -8101.1551 -8172.1801 -8172.1801 274.87403 274.87403 23344.769 23344.769 605.40924 605.40924 37000 -8101.6221 -8101.6221 -8170.3656 -8170.3656 266.04455 266.04455 23349.798 23349.798 269.66336 269.66336 Loop time of 19.205 on 1 procs for 1000 steps with 2000 atoms Performance: 4.499 ns/day, 5.335 hours/ns, 52.070 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.803 | 18.803 | 18.803 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10524 | 0.10524 | 0.10524 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22271 | 0.22271 | 0.22271 | 0.0 | 1.16 Other | | 0.0737 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276712 ave 276712 max 276712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276712 Ave neighs/atom = 138.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.737939754981, Press = 2.28653791413321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8101.6221 -8101.6221 -8170.3656 -8170.3656 266.04455 266.04455 23349.798 23349.798 269.66336 269.66336 38000 -8098.6522 -8098.6522 -8170.253 -8170.253 277.10231 277.10231 23372.672 23372.672 -1204.2512 -1204.2512 Loop time of 18.3731 on 1 procs for 1000 steps with 2000 atoms Performance: 4.703 ns/day, 5.104 hours/ns, 54.427 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.915 | 17.915 | 17.915 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10509 | 0.10509 | 0.10509 | 0.0 | 0.57 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27973 | 0.27973 | 0.27973 | 0.0 | 1.52 Other | | 0.07317 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276826 ave 276826 max 276826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276826 Ave neighs/atom = 138.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.688838903085, Press = 2.33787095330189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8098.6522 -8098.6522 -8170.253 -8170.253 277.10231 277.10231 23372.672 23372.672 -1204.2512 -1204.2512 39000 -8100.3489 -8100.3489 -8170.1102 -8170.1102 269.98359 269.98359 23403.975 23403.975 -3366.7534 -3366.7534 Loop time of 18.0405 on 1 procs for 1000 steps with 2000 atoms Performance: 4.789 ns/day, 5.011 hours/ns, 55.431 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.6 | 17.6 | 17.6 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095958 | 0.095958 | 0.095958 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27027 | 0.27027 | 0.27027 | 0.0 | 1.50 Other | | 0.07441 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276348 ave 276348 max 276348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276348 Ave neighs/atom = 138.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.666052461967, Press = 1.54116318544046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8100.3489 -8100.3489 -8170.1102 -8170.1102 269.98359 269.98359 23403.975 23403.975 -3366.7534 -3366.7534 40000 -8100.5803 -8100.5803 -8170.7062 -8170.7062 271.39458 271.39458 23391.014 23391.014 -2681.462 -2681.462 Loop time of 17.9396 on 1 procs for 1000 steps with 2000 atoms Performance: 4.816 ns/day, 4.983 hours/ns, 55.743 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.549 | 17.549 | 17.549 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19799 | 0.19799 | 0.19799 | 0.0 | 1.10 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15984 | 0.15984 | 0.15984 | 0.0 | 0.89 Other | | 0.03309 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276182 ave 276182 max 276182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276182 Ave neighs/atom = 138.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.616349269164, Press = 0.127525489299651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8100.5803 -8100.5803 -8170.7062 -8170.7062 271.39458 271.39458 23391.014 23391.014 -2681.462 -2681.462 41000 -8101.4087 -8101.4087 -8170.7961 -8170.7961 268.53605 268.53605 23375.972 23375.972 -1537.5827 -1537.5827 Loop time of 17.9666 on 1 procs for 1000 steps with 2000 atoms Performance: 4.809 ns/day, 4.991 hours/ns, 55.659 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.518 | 17.518 | 17.518 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07507 | 0.07507 | 0.07507 | 0.0 | 0.42 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.32007 | 0.32007 | 0.32007 | 0.0 | 1.78 Other | | 0.05313 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276384 ave 276384 max 276384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276384 Ave neighs/atom = 138.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.609099882551, Press = -0.799771762626673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8101.4087 -8101.4087 -8170.7961 -8170.7961 268.53605 268.53605 23375.972 23375.972 -1537.5827 -1537.5827 42000 -8100.1733 -8100.1733 -8171.6658 -8171.6658 276.68329 276.68329 23355.056 23355.056 -53.158666 -53.158666 Loop time of 18.6019 on 1 procs for 1000 steps with 2000 atoms Performance: 4.645 ns/day, 5.167 hours/ns, 53.758 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.132 | 18.132 | 18.132 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11561 | 0.11561 | 0.11561 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29081 | 0.29081 | 0.29081 | 0.0 | 1.56 Other | | 0.06318 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276392 ave 276392 max 276392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276392 Ave neighs/atom = 138.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.581452313659, Press = -0.911176947862947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8100.1733 -8100.1733 -8171.6658 -8171.6658 276.68329 276.68329 23355.056 23355.056 -53.158666 -53.158666 43000 -8100.4866 -8100.4866 -8169.837 -8169.837 268.39321 268.39321 23346.663 23346.663 999.45117 999.45117 Loop time of 19.864 on 1 procs for 1000 steps with 2000 atoms Performance: 4.350 ns/day, 5.518 hours/ns, 50.342 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.446 | 19.446 | 19.446 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095541 | 0.095541 | 0.095541 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22938 | 0.22938 | 0.22938 | 0.0 | 1.15 Other | | 0.09323 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276626 ave 276626 max 276626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276626 Ave neighs/atom = 138.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.582917253151, Press = 0.353216731273172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8100.4866 -8100.4866 -8169.837 -8169.837 268.39321 268.39321 23346.663 23346.663 999.45117 999.45117 44000 -8097.1215 -8097.1215 -8169.5555 -8169.5555 280.32715 280.32715 23349.674 23349.674 533.27333 533.27333 Loop time of 21.3378 on 1 procs for 1000 steps with 2000 atoms Performance: 4.049 ns/day, 5.927 hours/ns, 46.865 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.771 | 20.771 | 20.771 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10542 | 0.10542 | 0.10542 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38265 | 0.38265 | 0.38265 | 0.0 | 1.79 Other | | 0.07825 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276954 ave 276954 max 276954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276954 Ave neighs/atom = 138.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.598961640787, Press = 0.335793157516384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8097.1215 -8097.1215 -8169.5555 -8169.5555 280.32715 280.32715 23349.674 23349.674 533.27333 533.27333 45000 -8100.483 -8100.483 -8172.4237 -8172.4237 278.41795 278.41795 23331.875 23331.875 1647.3608 1647.3608 Loop time of 19.0546 on 1 procs for 1000 steps with 2000 atoms Performance: 4.534 ns/day, 5.293 hours/ns, 52.481 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.545 | 18.545 | 18.545 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17551 | 0.17551 | 0.17551 | 0.0 | 0.92 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.32079 | 0.32079 | 0.32079 | 0.0 | 1.68 Other | | 0.01306 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276868 ave 276868 max 276868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276868 Ave neighs/atom = 138.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.612999048907, Press = 2.60913992120325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8100.483 -8100.483 -8172.4237 -8172.4237 278.41795 278.41795 23331.875 23331.875 1647.3608 1647.3608 46000 -8098.5712 -8098.5712 -8170.1876 -8170.1876 277.16268 277.16268 23374.868 23374.868 -1175.9272 -1175.9272 Loop time of 17.5408 on 1 procs for 1000 steps with 2000 atoms Performance: 4.926 ns/day, 4.872 hours/ns, 57.010 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.017 | 17.017 | 17.017 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095118 | 0.095118 | 0.095118 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28544 | 0.28544 | 0.28544 | 0.0 | 1.63 Other | | 0.1432 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5470 ave 5470 max 5470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276846 ave 276846 max 276846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276846 Ave neighs/atom = 138.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.627657536757, Press = 2.50994704606895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8098.5712 -8098.5712 -8170.1876 -8170.1876 277.16268 277.16268 23374.868 23374.868 -1175.9272 -1175.9272 47000 -8101.9075 -8101.9075 -8170.3618 -8170.3618 264.92532 264.92532 23373.79 23373.79 -1405.0005 -1405.0005 Loop time of 19.0845 on 1 procs for 1000 steps with 2000 atoms Performance: 4.527 ns/day, 5.301 hours/ns, 52.399 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.752 | 18.752 | 18.752 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14515 | 0.14515 | 0.14515 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17428 | 0.17428 | 0.17428 | 0.0 | 0.91 Other | | 0.0133 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276568 ave 276568 max 276568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276568 Ave neighs/atom = 138.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.638600669914, Press = 0.841750987824065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8101.9075 -8101.9075 -8170.3618 -8170.3618 264.92532 264.92532 23373.79 23373.79 -1405.0005 -1405.0005 48000 -8099.3354 -8099.3354 -8169.2062 -8169.2062 270.40758 270.40758 23384.452 23384.452 -1989.8378 -1989.8378 Loop time of 18.8631 on 1 procs for 1000 steps with 2000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.013 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.474 | 18.474 | 18.474 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10545 | 0.10545 | 0.10545 | 0.0 | 0.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2611 | 0.2611 | 0.2611 | 0.0 | 1.38 Other | | 0.02218 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276654 ave 276654 max 276654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276654 Ave neighs/atom = 138.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.592992070218, Press = 0.785904719839803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8099.3354 -8099.3354 -8169.2062 -8169.2062 270.40758 270.40758 23384.452 23384.452 -1989.8378 -1989.8378 49000 -8100.6125 -8100.6125 -8170.8618 -8170.8618 271.87173 271.87173 23400.621 23400.621 -3140.8603 -3140.8603 Loop time of 18.6463 on 1 procs for 1000 steps with 2000 atoms Performance: 4.634 ns/day, 5.180 hours/ns, 53.630 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.2 | 18.2 | 18.2 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10577 | 0.10577 | 0.10577 | 0.0 | 0.57 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29721 | 0.29721 | 0.29721 | 0.0 | 1.59 Other | | 0.04339 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276634 ave 276634 max 276634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276634 Ave neighs/atom = 138.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.60866029938, Press = 0.160799135597028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8100.6125 -8100.6125 -8170.8618 -8170.8618 271.87173 271.87173 23400.621 23400.621 -3140.8603 -3140.8603 50000 -8100.411 -8100.411 -8170.576 -8170.576 271.54569 271.54569 23368.017 23368.017 -638.58882 -638.58882 Loop time of 19.7886 on 1 procs for 1000 steps with 2000 atoms Performance: 4.366 ns/day, 5.497 hours/ns, 50.534 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.33 | 19.33 | 19.33 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085602 | 0.085602 | 0.085602 | 0.0 | 0.43 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.31009 | 0.31009 | 0.31009 | 0.0 | 1.57 Other | | 0.06321 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276366 ave 276366 max 276366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276366 Ave neighs/atom = 138.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.565102300558, Press = 0.156379396584276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8100.411 -8100.411 -8170.576 -8170.576 271.54569 271.54569 23368.017 23368.017 -638.58882 -638.58882 51000 -8101.2745 -8101.2745 -8171.0282 -8171.0282 269.95406 269.95406 23362.266 23362.266 -478.37079 -478.37079 Loop time of 21.3949 on 1 procs for 1000 steps with 2000 atoms Performance: 4.038 ns/day, 5.943 hours/ns, 46.740 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.042 | 21.042 | 21.042 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17624 | 0.17624 | 0.17624 | 0.0 | 0.82 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16287 | 0.16287 | 0.16287 | 0.0 | 0.76 Other | | 0.01346 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276744 ave 276744 max 276744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276744 Ave neighs/atom = 138.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.562314400771, Press = 0.356982807423275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8101.2745 -8101.2745 -8171.0282 -8171.0282 269.95406 269.95406 23362.266 23362.266 -478.37079 -478.37079 52000 -8099.7958 -8099.7958 -8169.9724 -8169.9724 271.59079 271.59079 23360.84 23360.84 -458.20479 -458.20479 Loop time of 22.4427 on 1 procs for 1000 steps with 2000 atoms Performance: 3.850 ns/day, 6.234 hours/ns, 44.558 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.886 | 21.886 | 21.886 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17813 | 0.17813 | 0.17813 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36401 | 0.36401 | 0.36401 | 0.0 | 1.62 Other | | 0.01454 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276572 ave 276572 max 276572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276572 Ave neighs/atom = 138.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.529528290116, Press = 0.454596116394352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8099.7958 -8099.7958 -8169.9724 -8169.9724 271.59079 271.59079 23360.84 23360.84 -458.20479 -458.20479 53000 -8104.3175 -8104.3175 -8173.4671 -8173.4671 267.61642 267.61642 23345.563 23345.563 435.71888 435.71888 Loop time of 21.9942 on 1 procs for 1000 steps with 2000 atoms Performance: 3.928 ns/day, 6.110 hours/ns, 45.467 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.501 | 21.501 | 21.501 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14643 | 0.14643 | 0.14643 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30291 | 0.30291 | 0.30291 | 0.0 | 1.38 Other | | 0.04348 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276848 ave 276848 max 276848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276848 Ave neighs/atom = 138.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.546281368147, Press = 0.440939779521162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8104.3175 -8104.3175 -8173.4671 -8173.4671 267.61642 267.61642 23345.563 23345.563 435.71888 435.71888 54000 -8099.3523 -8099.3523 -8170.2856 -8170.2856 274.51932 274.51932 23349.577 23349.577 366.99424 366.99424 Loop time of 22.2772 on 1 procs for 1000 steps with 2000 atoms Performance: 3.878 ns/day, 6.188 hours/ns, 44.889 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.698 | 21.698 | 21.698 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11907 | 0.11907 | 0.11907 | 0.0 | 0.53 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.41614 | 0.41614 | 0.41614 | 0.0 | 1.87 Other | | 0.04396 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276658 ave 276658 max 276658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276658 Ave neighs/atom = 138.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.52239770364, Press = 1.3562816764519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8099.3523 -8099.3523 -8170.2856 -8170.2856 274.51932 274.51932 23349.577 23349.577 366.99424 366.99424 55000 -8103.0889 -8103.0889 -8171.7647 -8171.7647 265.78239 265.78239 23373.081 23373.081 -1558.3678 -1558.3678 Loop time of 21.1218 on 1 procs for 1000 steps with 2000 atoms Performance: 4.091 ns/day, 5.867 hours/ns, 47.345 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.261 | 20.261 | 20.261 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21788 | 0.21788 | 0.21788 | 0.0 | 1.03 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.56925 | 0.56925 | 0.56925 | 0.0 | 2.70 Other | | 0.07378 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276972 ave 276972 max 276972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276972 Ave neighs/atom = 138.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.488146537705, Press = 1.14007530011758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8103.0889 -8103.0889 -8171.7647 -8171.7647 265.78239 265.78239 23373.081 23373.081 -1558.3678 -1558.3678 56000 -8101.1436 -8101.1436 -8170.4247 -8170.4247 268.12519 268.12519 23376.3 23376.3 -1374.1902 -1374.1902 Loop time of 21.4358 on 1 procs for 1000 steps with 2000 atoms Performance: 4.031 ns/day, 5.954 hours/ns, 46.651 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.034 | 21.034 | 21.034 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085973 | 0.085973 | 0.085973 | 0.0 | 0.40 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.28236 | 0.28236 | 0.28236 | 0.0 | 1.32 Other | | 0.03364 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276480 ave 276480 max 276480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276480 Ave neighs/atom = 138.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.498661507355, Press = 1.00234656997138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8101.1436 -8101.1436 -8170.4247 -8170.4247 268.12519 268.12519 23376.3 23376.3 -1374.1902 -1374.1902 57000 -8099.2813 -8099.2813 -8169.1429 -8169.1429 270.37179 270.37179 23400.102 23400.102 -2903.9483 -2903.9483 Loop time of 22.122 on 1 procs for 1000 steps with 2000 atoms Performance: 3.906 ns/day, 6.145 hours/ns, 45.204 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.56 | 21.56 | 21.56 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14563 | 0.14563 | 0.14563 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.40286 | 0.40286 | 0.40286 | 0.0 | 1.82 Other | | 0.01325 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276532 ave 276532 max 276532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276532 Ave neighs/atom = 138.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.469974765965, Press = -0.102690594496765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8099.2813 -8099.2813 -8169.1429 -8169.1429 270.37179 270.37179 23400.102 23400.102 -2903.9483 -2903.9483 58000 -8102.8696 -8102.8696 -8171.136 -8171.136 264.19783 264.19783 23375.626 23375.626 -1559.4812 -1559.4812 Loop time of 21.009 on 1 procs for 1000 steps with 2000 atoms Performance: 4.113 ns/day, 5.836 hours/ns, 47.599 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.55 | 20.55 | 20.55 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31989 | 0.31989 | 0.31989 | 0.0 | 1.52 Other | | 0.01326 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276388 ave 276388 max 276388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276388 Ave neighs/atom = 138.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.459245478334, Press = -0.820988772415982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8102.8696 -8102.8696 -8171.136 -8171.136 264.19783 264.19783 23375.626 23375.626 -1559.4812 -1559.4812 59000 -8098.3731 -8098.3731 -8169.3032 -8169.3032 274.50675 274.50675 23350.589 23350.589 404.14818 404.14818 Loop time of 20.0258 on 1 procs for 1000 steps with 2000 atoms Performance: 4.314 ns/day, 5.563 hours/ns, 49.935 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.456 | 19.456 | 19.456 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20571 | 0.20571 | 0.20571 | 0.0 | 1.03 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.3009 | 0.3009 | 0.3009 | 0.0 | 1.50 Other | | 0.06362 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276500 ave 276500 max 276500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276500 Ave neighs/atom = 138.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.45792682114, Press = -0.166380833414149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8098.3731 -8098.3731 -8169.3032 -8169.3032 274.50675 274.50675 23350.589 23350.589 404.14818 404.14818 60000 -8099.7058 -8099.7058 -8170.2485 -8170.2485 273.00733 273.00733 23347.703 23347.703 622.45873 622.45873 Loop time of 19.715 on 1 procs for 1000 steps with 2000 atoms Performance: 4.382 ns/day, 5.476 hours/ns, 50.723 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.078 | 19.078 | 19.078 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14972 | 0.14972 | 0.14972 | 0.0 | 0.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.40355 | 0.40355 | 0.40355 | 0.0 | 2.05 Other | | 0.08336 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276842 ave 276842 max 276842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276842 Ave neighs/atom = 138.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.460974391797, Press = 0.490686048082975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8099.7058 -8099.7058 -8170.2485 -8170.2485 273.00733 273.00733 23347.703 23347.703 622.45873 622.45873 61000 -8101.8048 -8101.8048 -8171.9471 -8171.9471 271.45816 271.45816 23337.523 23337.523 929.62657 929.62657 Loop time of 19.1419 on 1 procs for 1000 steps with 2000 atoms Performance: 4.514 ns/day, 5.317 hours/ns, 52.242 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.661 | 18.661 | 18.661 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11661 | 0.11661 | 0.11661 | 0.0 | 0.61 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.29105 | 0.29105 | 0.29105 | 0.0 | 1.52 Other | | 0.07356 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276690 ave 276690 max 276690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276690 Ave neighs/atom = 138.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.483175880955, Press = 0.752703634771602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8101.8048 -8101.8048 -8171.9471 -8171.9471 271.45816 271.45816 23337.523 23337.523 929.62657 929.62657 62000 -8099.8782 -8099.8782 -8170.4818 -8170.4818 273.24304 273.24304 23322.648 23322.648 2195.085 2195.085 Loop time of 19.1296 on 1 procs for 1000 steps with 2000 atoms Performance: 4.517 ns/day, 5.314 hours/ns, 52.275 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.726 | 18.726 | 18.726 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11641 | 0.11641 | 0.11641 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25342 | 0.25342 | 0.25342 | 0.0 | 1.32 Other | | 0.03368 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276694 ave 276694 max 276694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276694 Ave neighs/atom = 138.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.491663574821, Press = 1.90670935703188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8099.8782 -8099.8782 -8170.4818 -8170.4818 273.24304 273.24304 23322.648 23322.648 2195.085 2195.085 63000 -8099.8564 -8099.8564 -8171.1224 -8171.1224 275.8071 275.8071 23363.51 23363.51 -720.8837 -720.8837 Loop time of 18.4653 on 1 procs for 1000 steps with 2000 atoms Performance: 4.679 ns/day, 5.129 hours/ns, 54.156 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.067 | 18.067 | 18.067 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075137 | 0.075137 | 0.075137 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25035 | 0.25035 | 0.25035 | 0.0 | 1.36 Other | | 0.07313 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277122 ave 277122 max 277122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277122 Ave neighs/atom = 138.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.454796539722, Press = 1.81911932895833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8099.8564 -8099.8564 -8171.1224 -8171.1224 275.8071 275.8071 23363.51 23363.51 -720.8837 -720.8837 64000 -8101.1199 -8101.1199 -8172.2168 -8172.2168 275.15251 275.15251 23374.738 23374.738 -1626.5759 -1626.5759 Loop time of 18.6752 on 1 procs for 1000 steps with 2000 atoms Performance: 4.626 ns/day, 5.188 hours/ns, 53.547 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.254 | 18.254 | 18.254 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11606 | 0.11606 | 0.11606 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23177 | 0.23177 | 0.23177 | 0.0 | 1.24 Other | | 0.07352 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276794 ave 276794 max 276794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276794 Ave neighs/atom = 138.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.456981839439, Press = 0.647659798835428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8101.1199 -8101.1199 -8172.2168 -8172.2168 275.15251 275.15251 23374.738 23374.738 -1626.5759 -1626.5759 65000 -8100.9673 -8100.9673 -8169.9291 -8169.9291 266.88938 266.88938 23367.122 23367.122 -1049.9605 -1049.9605 Loop time of 18.1925 on 1 procs for 1000 steps with 2000 atoms Performance: 4.749 ns/day, 5.053 hours/ns, 54.968 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.76 | 17.76 | 17.76 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055807 | 0.055807 | 0.055807 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32302 | 0.32302 | 0.32302 | 0.0 | 1.78 Other | | 0.05378 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276422 ave 276422 max 276422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276422 Ave neighs/atom = 138.211 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.420985557077, Press = 0.221066322491325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8100.9673 -8100.9673 -8169.9291 -8169.9291 266.88938 266.88938 23367.122 23367.122 -1049.9605 -1049.9605 66000 -8100.8393 -8100.8393 -8171.4238 -8171.4238 273.16931 273.16931 23383.208 23383.208 -2159.312 -2159.312 Loop time of 17.8464 on 1 procs for 1000 steps with 2000 atoms Performance: 4.841 ns/day, 4.957 hours/ns, 56.034 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.489 | 17.489 | 17.489 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034746 | 0.034746 | 0.034746 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26936 | 0.26936 | 0.26936 | 0.0 | 1.51 Other | | 0.05306 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276732 ave 276732 max 276732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276732 Ave neighs/atom = 138.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.449147086679, Press = 0.19327058787077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8100.8393 -8100.8393 -8171.4238 -8171.4238 273.16931 273.16931 23383.208 23383.208 -2159.312 -2159.312 67000 -8096.6432 -8096.6432 -8167.7033 -8167.7033 275.00992 275.00992 23376 23376 -1400.9551 -1400.9551 Loop time of 17.032 on 1 procs for 1000 steps with 2000 atoms Performance: 5.073 ns/day, 4.731 hours/ns, 58.713 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.692 | 16.692 | 16.692 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1159 | 0.1159 | 0.1159 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21126 | 0.21126 | 0.21126 | 0.0 | 1.24 Other | | 0.01325 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276504 ave 276504 max 276504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276504 Ave neighs/atom = 138.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.497046124885, Press = -1.0567187660556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8096.6432 -8096.6432 -8167.7033 -8167.7033 275.00992 275.00992 23376 23376 -1400.9551 -1400.9551 68000 -8097.7178 -8097.7178 -8171.1947 -8171.1947 284.36311 284.36311 23342.1 23342.1 811.84997 811.84997 Loop time of 17.3471 on 1 procs for 1000 steps with 2000 atoms Performance: 4.981 ns/day, 4.819 hours/ns, 57.647 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.924 | 16.924 | 16.924 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076139 | 0.076139 | 0.076139 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31314 | 0.31314 | 0.31314 | 0.0 | 1.81 Other | | 0.03364 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276896 ave 276896 max 276896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276896 Ave neighs/atom = 138.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.510698384442, Press = -0.503835663340321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8097.7178 -8097.7178 -8171.1947 -8171.1947 284.36311 284.36311 23342.1 23342.1 811.84997 811.84997 69000 -8100.1894 -8100.1894 -8168.8447 -8168.8447 265.70308 265.70308 23326.02 23326.02 1863.2272 1863.2272 Loop time of 16.4056 on 1 procs for 1000 steps with 2000 atoms Performance: 5.267 ns/day, 4.557 hours/ns, 60.955 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.045 | 16.045 | 16.045 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075488 | 0.075488 | 0.075488 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27138 | 0.27138 | 0.27138 | 0.0 | 1.65 Other | | 0.01336 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276896 ave 276896 max 276896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276896 Ave neighs/atom = 138.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.555365632082, Press = -0.412023105681463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8100.1894 -8100.1894 -8168.8447 -8168.8447 265.70308 265.70308 23326.02 23326.02 1863.2272 1863.2272 70000 -8102.1238 -8102.1238 -8171.3302 -8171.3302 267.83594 267.83594 23317.372 23317.372 2480.295 2480.295 Loop time of 16.0934 on 1 procs for 1000 steps with 2000 atoms Performance: 5.369 ns/day, 4.470 hours/ns, 62.137 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.764 | 15.764 | 15.764 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035432 | 0.035432 | 0.035432 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25039 | 0.25039 | 0.25039 | 0.0 | 1.56 Other | | 0.04332 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277304 ave 277304 max 277304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277304 Ave neighs/atom = 138.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.570275715175, Press = 0.351641679379631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8102.1238 -8102.1238 -8171.3302 -8171.3302 267.83594 267.83594 23317.372 23317.372 2480.295 2480.295 71000 -8099.1218 -8099.1218 -8170.3705 -8170.3705 275.73957 275.73957 23339.451 23339.451 952.6349 952.6349 Loop time of 15.6603 on 1 procs for 1000 steps with 2000 atoms Performance: 5.517 ns/day, 4.350 hours/ns, 63.856 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.297 | 15.297 | 15.297 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14044 | 0.14044 | 0.14044 | 0.0 | 0.90 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19011 | 0.19011 | 0.19011 | 0.0 | 1.21 Other | | 0.03313 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277186 ave 277186 max 277186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277186 Ave neighs/atom = 138.593 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.569526195844, Press = 0.7925875699826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8099.1218 -8099.1218 -8170.3705 -8170.3705 275.73957 275.73957 23339.451 23339.451 952.6349 952.6349 72000 -8100.8064 -8100.8064 -8170.8866 -8170.8866 271.21753 271.21753 23348.272 23348.272 231.00564 231.00564 Loop time of 15.1763 on 1 procs for 1000 steps with 2000 atoms Performance: 5.693 ns/day, 4.216 hours/ns, 65.892 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.838 | 14.838 | 14.838 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07594 | 0.07594 | 0.07594 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22981 | 0.22981 | 0.22981 | 0.0 | 1.51 Other | | 0.03305 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277156 ave 277156 max 277156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277156 Ave neighs/atom = 138.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.538995322501, Press = 0.994876373089535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8100.8064 -8100.8064 -8170.8866 -8170.8866 271.21753 271.21753 23348.272 23348.272 231.00564 231.00564 73000 -8099.304 -8099.304 -8170.3515 -8170.3515 274.96119 274.96119 23361.523 23361.523 -224.24399 -224.24399 Loop time of 15.928 on 1 procs for 1000 steps with 2000 atoms Performance: 5.424 ns/day, 4.424 hours/ns, 62.782 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.608 | 15.608 | 15.608 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11611 | 0.11611 | 0.11611 | 0.0 | 0.73 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.19085 | 0.19085 | 0.19085 | 0.0 | 1.20 Other | | 0.0132 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276832 ave 276832 max 276832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276832 Ave neighs/atom = 138.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.544868470384, Press = 0.760647604215907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8099.304 -8099.304 -8170.3515 -8170.3515 274.96119 274.96119 23361.523 23361.523 -224.24399 -224.24399 74000 -8102.703 -8102.703 -8171.2966 -8171.2966 265.46442 265.46442 23379.615 23379.615 -1996.6362 -1996.6362 Loop time of 15.7339 on 1 procs for 1000 steps with 2000 atoms Performance: 5.491 ns/day, 4.371 hours/ns, 63.557 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.351 | 15.351 | 15.351 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096704 | 0.096704 | 0.096704 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19253 | 0.19253 | 0.19253 | 0.0 | 1.22 Other | | 0.09358 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276938 ave 276938 max 276938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276938 Ave neighs/atom = 138.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.506805761558, Press = 1.20272689231292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8102.703 -8102.703 -8171.2966 -8171.2966 265.46442 265.46442 23379.615 23379.615 -1996.6362 -1996.6362 75000 -8097.6772 -8097.6772 -8171.6071 -8171.6071 286.11628 286.11628 23401.398 23401.398 -3418.0246 -3418.0246 Loop time of 15.9384 on 1 procs for 1000 steps with 2000 atoms Performance: 5.421 ns/day, 4.427 hours/ns, 62.742 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.674 | 15.674 | 15.674 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10653 | 0.10653 | 0.10653 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14388 | 0.14388 | 0.14388 | 0.0 | 0.90 Other | | 0.0139 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276604 ave 276604 max 276604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276604 Ave neighs/atom = 138.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.495415914565, Press = 0.154030501153857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8097.6772 -8097.6772 -8171.6071 -8171.6071 286.11628 286.11628 23401.398 23401.398 -3418.0246 -3418.0246 76000 -8098.6349 -8098.6349 -8170.7633 -8170.7633 279.14433 279.14433 23359.462 23359.462 -378.41264 -378.41264 Loop time of 14.0871 on 1 procs for 1000 steps with 2000 atoms Performance: 6.133 ns/day, 3.913 hours/ns, 70.987 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.724 | 13.724 | 13.724 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036201 | 0.036201 | 0.036201 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.31385 | 0.31385 | 0.31385 | 0.0 | 2.23 Other | | 0.01329 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276404 ave 276404 max 276404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276404 Ave neighs/atom = 138.202 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.467237911244, Press = -0.263228922620822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8098.6349 -8098.6349 -8170.7633 -8170.7633 279.14433 279.14433 23359.462 23359.462 -378.41264 -378.41264 77000 -8102.815 -8102.815 -8171.7001 -8171.7001 266.59238 266.59238 23336.111 23336.111 1075.2285 1075.2285 Loop time of 14.6089 on 1 procs for 1000 steps with 2000 atoms Performance: 5.914 ns/day, 4.058 hours/ns, 68.452 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.236 | 14.236 | 14.236 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13661 | 0.13661 | 0.13661 | 0.0 | 0.94 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20224 | 0.20224 | 0.20224 | 0.0 | 1.38 Other | | 0.03374 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276732 ave 276732 max 276732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276732 Ave neighs/atom = 138.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.449190496066, Press = 0.226839520973599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8102.815 -8102.815 -8171.7001 -8171.7001 266.59238 266.59238 23336.111 23336.111 1075.2285 1075.2285 78000 -8101.485 -8101.485 -8170.312 -8170.312 266.36744 266.36744 23341.946 23341.946 621.235 621.235 Loop time of 13.3399 on 1 procs for 1000 steps with 2000 atoms Performance: 6.477 ns/day, 3.706 hours/ns, 74.963 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.971 | 12.971 | 12.971 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075567 | 0.075567 | 0.075567 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2403 | 0.2403 | 0.2403 | 0.0 | 1.80 Other | | 0.05337 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277194 ave 277194 max 277194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277194 Ave neighs/atom = 138.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.451041040058, Press = -0.0738533240735157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8101.485 -8101.485 -8170.312 -8170.312 266.36744 266.36744 23341.946 23341.946 621.235 621.235 79000 -8097.9539 -8097.9539 -8170.3566 -8170.3566 280.20599 280.20599 23330.852 23330.852 1695.4431 1695.4431 Loop time of 13.8456 on 1 procs for 1000 steps with 2000 atoms Performance: 6.240 ns/day, 3.846 hours/ns, 72.225 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.598 | 13.598 | 13.598 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075296 | 0.075296 | 0.075296 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13916 | 0.13916 | 0.13916 | 0.0 | 1.01 Other | | 0.03357 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277018 ave 277018 max 277018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277018 Ave neighs/atom = 138.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.459896018773, Press = 0.28618380969256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8097.9539 -8097.9539 -8170.3566 -8170.3566 280.20599 280.20599 23330.852 23330.852 1695.4431 1695.4431 80000 -8101.1732 -8101.1732 -8170.4858 -8170.4858 268.24685 268.24685 23319.732 23319.732 2006.9723 2006.9723 Loop time of 14.5062 on 1 procs for 1000 steps with 2000 atoms Performance: 5.956 ns/day, 4.029 hours/ns, 68.936 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.165 | 14.165 | 14.165 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075767 | 0.075767 | 0.075767 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2521 | 0.2521 | 0.2521 | 0.0 | 1.74 Other | | 0.01362 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277416 ave 277416 max 277416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277416 Ave neighs/atom = 138.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.505190730408, Press = 0.725263069747313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8101.1732 -8101.1732 -8170.4858 -8170.4858 268.24685 268.24685 23319.732 23319.732 2006.9723 2006.9723 81000 -8096.6876 -8096.6876 -8169.5998 -8169.5998 282.17764 282.17764 23339.931 23339.931 675.39029 675.39029 Loop time of 13.7476 on 1 procs for 1000 steps with 2000 atoms Performance: 6.285 ns/day, 3.819 hours/ns, 72.740 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.408 | 13.408 | 13.408 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06534 | 0.06534 | 0.06534 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24061 | 0.24061 | 0.24061 | 0.0 | 1.75 Other | | 0.03333 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277492 ave 277492 max 277492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277492 Ave neighs/atom = 138.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.533326024946, Press = 0.435369063531384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8096.6876 -8096.6876 -8169.5998 -8169.5998 282.17764 282.17764 23339.931 23339.931 675.39029 675.39029 82000 -8100.0477 -8100.0477 -8169.6042 -8169.6042 269.19082 269.19082 23342.314 23342.314 814.03119 814.03119 Loop time of 14.056 on 1 procs for 1000 steps with 2000 atoms Performance: 6.147 ns/day, 3.904 hours/ns, 71.144 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.667 | 13.667 | 13.667 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034821 | 0.034821 | 0.034821 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32062 | 0.32062 | 0.32062 | 0.0 | 2.28 Other | | 0.03377 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277478 ave 277478 max 277478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277478 Ave neighs/atom = 138.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.544941051362, Press = 0.516210601067226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8100.0477 -8100.0477 -8169.6042 -8169.6042 269.19082 269.19082 23342.314 23342.314 814.03119 814.03119 83000 -8100.868 -8100.868 -8170.9776 -8170.9776 271.33151 271.33151 23357.7 23357.7 -513.65153 -513.65153 Loop time of 13.7443 on 1 procs for 1000 steps with 2000 atoms Performance: 6.286 ns/day, 3.818 hours/ns, 72.757 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.374 | 13.374 | 13.374 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11634 | 0.11634 | 0.11634 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20107 | 0.20107 | 0.20107 | 0.0 | 1.46 Other | | 0.05336 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277168 ave 277168 max 277168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277168 Ave neighs/atom = 138.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.541036140488, Press = 0.0810830186993009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8100.868 -8100.868 -8170.9776 -8170.9776 271.33151 271.33151 23357.7 23357.7 -513.65153 -513.65153 84000 -8100.1497 -8100.1497 -8170.6326 -8170.6326 272.77607 272.77607 23345.168 23345.168 597.56049 597.56049 Loop time of 12.9569 on 1 procs for 1000 steps with 2000 atoms Performance: 6.668 ns/day, 3.599 hours/ns, 77.179 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.608 | 12.608 | 12.608 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055266 | 0.055266 | 0.055266 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2605 | 0.2605 | 0.2605 | 0.0 | 2.01 Other | | 0.03314 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277030 ave 277030 max 277030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277030 Ave neighs/atom = 138.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.512365456322, Press = -0.305443653014507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8100.1497 -8100.1497 -8170.6326 -8170.6326 272.77607 272.77607 23345.168 23345.168 597.56049 597.56049 85000 -8100.3852 -8100.3852 -8171.8118 -8171.8118 276.42835 276.42835 23308.261 23308.261 2970.3135 2970.3135 Loop time of 13.3072 on 1 procs for 1000 steps with 2000 atoms Performance: 6.493 ns/day, 3.696 hours/ns, 75.147 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.047 | 13.047 | 13.047 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056269 | 0.056269 | 0.056269 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19075 | 0.19075 | 0.19075 | 0.0 | 1.43 Other | | 0.01301 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277108 ave 277108 max 277108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277108 Ave neighs/atom = 138.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.521080501133, Press = -0.0945699639210816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8100.3852 -8100.3852 -8171.8118 -8171.8118 276.42835 276.42835 23308.261 23308.261 2970.3135 2970.3135 86000 -8099.4972 -8099.4972 -8171.1535 -8171.1535 277.31717 277.31717 23321.608 23321.608 1949.1846 1949.1846 Loop time of 14.0609 on 1 procs for 1000 steps with 2000 atoms Performance: 6.145 ns/day, 3.906 hours/ns, 71.119 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.677 | 13.677 | 13.677 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17732 | 0.17732 | 0.17732 | 0.0 | 1.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19274 | 0.19274 | 0.19274 | 0.0 | 1.37 Other | | 0.01393 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277474 ave 277474 max 277474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277474 Ave neighs/atom = 138.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.518202887786, Press = 0.44601611688105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8099.4972 -8099.4972 -8171.1535 -8171.1535 277.31717 277.31717 23321.608 23321.608 1949.1846 1949.1846 87000 -8100.9631 -8100.9631 -8169.3952 -8169.3952 264.83932 264.83932 23311.188 23311.188 2908.2406 2908.2406 Loop time of 13.7159 on 1 procs for 1000 steps with 2000 atoms Performance: 6.299 ns/day, 3.810 hours/ns, 72.908 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.475 | 13.475 | 13.475 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035128 | 0.035128 | 0.035128 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17149 | 0.17149 | 0.17149 | 0.0 | 1.25 Other | | 0.03453 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277304 ave 277304 max 277304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277304 Ave neighs/atom = 138.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.539427778341, Press = 0.914416857533346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8100.9631 -8100.9631 -8169.3952 -8169.3952 264.83932 264.83932 23311.188 23311.188 2908.2406 2908.2406 88000 -8096.6868 -8096.6868 -8169.6567 -8169.6567 282.40117 282.40117 23352.778 23352.778 -129.82864 -129.82864 Loop time of 14.1336 on 1 procs for 1000 steps with 2000 atoms Performance: 6.113 ns/day, 3.926 hours/ns, 70.753 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.808 | 13.808 | 13.808 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036291 | 0.036291 | 0.036291 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27591 | 0.27591 | 0.27591 | 0.0 | 1.95 Other | | 0.01339 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277652 ave 277652 max 277652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277652 Ave neighs/atom = 138.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.573336552569, Press = 0.7749170334608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8096.6868 -8096.6868 -8169.6567 -8169.6567 282.40117 282.40117 23352.778 23352.778 -129.82864 -129.82864 89000 -8100.4903 -8100.4903 -8169.4956 -8169.4956 267.05761 267.05761 23373.805 23373.805 -1812.6031 -1812.6031 Loop time of 13.1274 on 1 procs for 1000 steps with 2000 atoms Performance: 6.582 ns/day, 3.647 hours/ns, 76.176 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.885 | 12.885 | 12.885 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057192 | 0.057192 | 0.057192 | 0.0 | 0.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17191 | 0.17191 | 0.17191 | 0.0 | 1.31 Other | | 0.01351 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277302 ave 277302 max 277302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277302 Ave neighs/atom = 138.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.599170451087, Press = 0.0802784461220603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8100.4903 -8100.4903 -8169.4956 -8169.4956 267.05761 267.05761 23373.805 23373.805 -1812.6031 -1812.6031 90000 -8096.975 -8096.975 -8168.9787 -8168.9787 278.66193 278.66193 23350.953 23350.953 142.74353 142.74353 Loop time of 12.7418 on 1 procs for 1000 steps with 2000 atoms Performance: 6.781 ns/day, 3.539 hours/ns, 78.482 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.434 | 12.434 | 12.434 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11862 | 0.11862 | 0.11862 | 0.0 | 0.93 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17477 | 0.17477 | 0.17477 | 0.0 | 1.37 Other | | 0.01438 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276944 ave 276944 max 276944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276944 Ave neighs/atom = 138.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.619072566134, Press = -0.56239373660742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8096.975 -8096.975 -8168.9787 -8168.9787 278.66193 278.66193 23350.953 23350.953 142.74353 142.74353 91000 -8100.4498 -8100.4498 -8171.7957 -8171.7957 276.11606 276.11606 23341.054 23341.054 643.47136 643.47136 Loop time of 14.389 on 1 procs for 1000 steps with 2000 atoms Performance: 6.005 ns/day, 3.997 hours/ns, 69.498 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.08 | 14.08 | 14.08 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09912 | 0.09912 | 0.09912 | 0.0 | 0.69 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15502 | 0.15502 | 0.15502 | 0.0 | 1.08 Other | | 0.05438 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277344 ave 277344 max 277344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277344 Ave neighs/atom = 138.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.631603584452, Press = 0.0252599702912966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8100.4498 -8100.4498 -8171.7957 -8171.7957 276.11606 276.11606 23341.054 23341.054 643.47136 643.47136 92000 -8094.739 -8094.739 -8167.645 -8167.645 282.1537 282.1537 23352.813 23352.813 110.93735 110.93735 Loop time of 16.5289 on 1 procs for 1000 steps with 2000 atoms Performance: 5.227 ns/day, 4.591 hours/ns, 60.500 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.096 | 16.096 | 16.096 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099497 | 0.099497 | 0.099497 | 0.0 | 0.60 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.29798 | 0.29798 | 0.29798 | 0.0 | 1.80 Other | | 0.035 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277018 ave 277018 max 277018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277018 Ave neighs/atom = 138.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.659561463888, Press = -0.00916558201867582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8094.739 -8094.739 -8167.645 -8167.645 282.1537 282.1537 23352.813 23352.813 110.93735 110.93735 93000 -8101.2831 -8101.2831 -8170.6979 -8170.6979 268.6424 268.6424 23340.21 23340.21 759.90816 759.90816 Loop time of 15.8335 on 1 procs for 1000 steps with 2000 atoms Performance: 5.457 ns/day, 4.398 hours/ns, 63.157 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.504 | 15.504 | 15.504 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057509 | 0.057509 | 0.057509 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21705 | 0.21705 | 0.21705 | 0.0 | 1.37 Other | | 0.0544 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277354 ave 277354 max 277354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277354 Ave neighs/atom = 138.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.67672222431, Press = 0.350924435207959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8101.2831 -8101.2831 -8170.6979 -8170.6979 268.6424 268.6424 23340.21 23340.21 759.90816 759.90816 94000 -8099.0789 -8099.0789 -8168.6603 -8168.6603 269.28734 269.28734 23352.71 23352.71 16.586914 16.586914 Loop time of 16.3722 on 1 procs for 1000 steps with 2000 atoms Performance: 5.277 ns/day, 4.548 hours/ns, 61.079 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.874 | 15.874 | 15.874 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2085 | 0.2085 | 0.2085 | 0.0 | 1.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23504 | 0.23504 | 0.23504 | 0.0 | 1.44 Other | | 0.05443 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277006 ave 277006 max 277006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277006 Ave neighs/atom = 138.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.68747584829, Press = 0.171815225877397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8099.0789 -8099.0789 -8168.6603 -8168.6603 269.28734 269.28734 23352.71 23352.71 16.586914 16.586914 95000 -8100.9966 -8100.9966 -8169.9888 -8169.9888 267.00706 267.00706 23360.432 23360.432 -672.49009 -672.49009 Loop time of 15.849 on 1 procs for 1000 steps with 2000 atoms Performance: 5.451 ns/day, 4.403 hours/ns, 63.095 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.546 | 15.546 | 15.546 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077022 | 0.077022 | 0.077022 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1918 | 0.1918 | 0.1918 | 0.0 | 1.21 Other | | 0.03387 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277372 ave 277372 max 277372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277372 Ave neighs/atom = 138.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.706741411707, Press = 0.212040543463025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8100.9966 -8100.9966 -8169.9888 -8169.9888 267.00706 267.00706 23360.432 23360.432 -672.49009 -672.49009 96000 -8098.8153 -8098.8153 -8168.9436 -8168.9436 271.40381 271.40381 23371.619 23371.619 -1722.4352 -1722.4352 Loop time of 15.331 on 1 procs for 1000 steps with 2000 atoms Performance: 5.636 ns/day, 4.259 hours/ns, 65.227 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.037 | 15.037 | 15.037 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047231 | 0.047231 | 0.047231 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21214 | 0.21214 | 0.21214 | 0.0 | 1.38 Other | | 0.03464 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277116 ave 277116 max 277116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277116 Ave neighs/atom = 138.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.7388505482, Press = -0.118772772195011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8098.8153 -8098.8153 -8168.9436 -8168.9436 271.40381 271.40381 23371.619 23371.619 -1722.4352 -1722.4352 97000 -8097.6968 -8097.6968 -8170.2883 -8170.2883 280.93634 280.93634 23391.752 23391.752 -2570.5926 -2570.5926 Loop time of 15.7474 on 1 procs for 1000 steps with 2000 atoms Performance: 5.487 ns/day, 4.374 hours/ns, 63.503 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.36 | 15.36 | 15.36 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077993 | 0.077993 | 0.077993 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25501 | 0.25501 | 0.25501 | 0.0 | 1.62 Other | | 0.05445 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276862 ave 276862 max 276862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276862 Ave neighs/atom = 138.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.750750853845, Press = -1.19954729290267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8097.6968 -8097.6968 -8170.2883 -8170.2883 280.93634 280.93634 23391.752 23391.752 -2570.5926 -2570.5926 98000 -8101.9249 -8101.9249 -8172.8832 -8172.8832 274.61602 274.61602 23347.452 23347.452 388.65547 388.65547 Loop time of 14.72 on 1 procs for 1000 steps with 2000 atoms Performance: 5.870 ns/day, 4.089 hours/ns, 67.935 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.336 | 14.336 | 14.336 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15777 | 0.15777 | 0.15777 | 0.0 | 1.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19184 | 0.19184 | 0.19184 | 0.0 | 1.30 Other | | 0.03408 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276558 ave 276558 max 276558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276558 Ave neighs/atom = 138.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.751339353694, Press = -0.649802176606776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8101.9249 -8101.9249 -8172.8832 -8172.8832 274.61602 274.61602 23347.452 23347.452 388.65547 388.65547 99000 -8098.6915 -8098.6915 -8171.2019 -8171.2019 280.62272 280.62272 23327.29 23327.29 1813.225 1813.225 Loop time of 14.6252 on 1 procs for 1000 steps with 2000 atoms Performance: 5.908 ns/day, 4.063 hours/ns, 68.375 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.396 | 14.396 | 14.396 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080065 | 0.080065 | 0.080065 | 0.0 | 0.55 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13423 | 0.13423 | 0.13423 | 0.0 | 0.92 Other | | 0.01442 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276830 ave 276830 max 276830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276830 Ave neighs/atom = 138.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.749792735742, Press = -0.354197540231737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8098.6915 -8098.6915 -8171.2019 -8171.2019 280.62272 280.62272 23327.29 23327.29 1813.225 1813.225 100000 -8099.5328 -8099.5328 -8171.2787 -8171.2787 277.66401 277.66401 23336.43 23336.43 1014.818 1014.818 Loop time of 15.1994 on 1 procs for 1000 steps with 2000 atoms Performance: 5.684 ns/day, 4.222 hours/ns, 65.792 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.911 | 14.911 | 14.911 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098313 | 0.098313 | 0.098313 | 0.0 | 0.65 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17551 | 0.17551 | 0.17551 | 0.0 | 1.15 Other | | 0.0142 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277046 ave 277046 max 277046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277046 Ave neighs/atom = 138.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.729045674905, Press = 0.211490110693238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8099.5328 -8099.5328 -8171.2787 -8171.2787 277.66401 277.66401 23336.43 23336.43 1014.818 1014.818 101000 -8101.1016 -8101.1016 -8169.5465 -8169.5465 264.88868 264.88868 23347.272 23347.272 212.8569 212.8569 Loop time of 14.7277 on 1 procs for 1000 steps with 2000 atoms Performance: 5.866 ns/day, 4.091 hours/ns, 67.899 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.225 | 14.225 | 14.225 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14691 | 0.14691 | 0.14691 | 0.0 | 1.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34178 | 0.34178 | 0.34178 | 0.0 | 2.32 Other | | 0.01378 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277036 ave 277036 max 277036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277036 Ave neighs/atom = 138.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.723011889621, Press = 0.148711321233658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8101.1016 -8101.1016 -8169.5465 -8169.5465 264.88868 264.88868 23347.272 23347.272 212.8569 212.8569 102000 -8098.1176 -8098.1176 -8169.9123 -8169.9123 277.853 277.853 23335.803 23335.803 1035.73 1035.73 Loop time of 14.2672 on 1 procs for 1000 steps with 2000 atoms Performance: 6.056 ns/day, 3.963 hours/ns, 70.091 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.959 | 13.959 | 13.959 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041498 | 0.041498 | 0.041498 | 0.0 | 0.29 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.21263 | 0.21263 | 0.21263 | 0.0 | 1.49 Other | | 0.05385 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277028 ave 277028 max 277028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277028 Ave neighs/atom = 138.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.725023392987, Press = 0.548824180370276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8098.1176 -8098.1176 -8169.9123 -8169.9123 277.853 277.853 23335.803 23335.803 1035.73 1035.73 103000 -8101.0001 -8101.0001 -8170.6004 -8170.6004 269.36016 269.36016 23374.529 23374.529 -1751.4142 -1751.4142 Loop time of 13.8678 on 1 procs for 1000 steps with 2000 atoms Performance: 6.230 ns/day, 3.852 hours/ns, 72.110 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.501 | 13.501 | 13.501 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098953 | 0.098953 | 0.098953 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25303 | 0.25303 | 0.25303 | 0.0 | 1.82 Other | | 0.01457 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277018 ave 277018 max 277018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277018 Ave neighs/atom = 138.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.746434923105, Press = 0.790268582488686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8101.0001 -8101.0001 -8170.6004 -8170.6004 269.36016 269.36016 23374.529 23374.529 -1751.4142 -1751.4142 104000 -8096.788 -8096.788 -8169.0317 -8169.0317 279.59059 279.59059 23392.015 23392.015 -2766.0282 -2766.0282 Loop time of 13.8058 on 1 procs for 1000 steps with 2000 atoms Performance: 6.258 ns/day, 3.835 hours/ns, 72.433 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.512 | 13.512 | 13.512 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056564 | 0.056564 | 0.056564 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18293 | 0.18293 | 0.18293 | 0.0 | 1.32 Other | | 0.05414 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276820 ave 276820 max 276820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276820 Ave neighs/atom = 138.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.768012457825, Press = 0.276009573029487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8096.788 -8096.788 -8169.0317 -8169.0317 279.59059 279.59059 23392.015 23392.015 -2766.0282 -2766.0282 105000 -8099.3575 -8099.3575 -8169.9679 -8169.9679 273.26952 273.26952 23371.205 23371.205 -1276.613 -1276.613 Loop time of 13.5639 on 1 procs for 1000 steps with 2000 atoms Performance: 6.370 ns/day, 3.768 hours/ns, 73.725 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.278 | 13.278 | 13.278 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13727 | 0.13727 | 0.13727 | 0.0 | 1.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13393 | 0.13393 | 0.13393 | 0.0 | 0.99 Other | | 0.0144 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276630 ave 276630 max 276630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276630 Ave neighs/atom = 138.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.762626135335, Press = -0.112589030529721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8099.3575 -8099.3575 -8169.9679 -8169.9679 273.26952 273.26952 23371.205 23371.205 -1276.613 -1276.613 106000 -8099.0798 -8099.0798 -8170.3234 -8170.3234 275.71986 275.71986 23348.093 23348.093 612.75551 612.75551 Loop time of 14.204 on 1 procs for 1000 steps with 2000 atoms Performance: 6.083 ns/day, 3.946 hours/ns, 70.403 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.821 | 13.821 | 13.821 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076555 | 0.076555 | 0.076555 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21272 | 0.21272 | 0.21272 | 0.0 | 1.50 Other | | 0.09392 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276796 ave 276796 max 276796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276796 Ave neighs/atom = 138.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.763247064847, Press = -0.101325795160873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8099.0798 -8099.0798 -8170.3234 -8170.3234 275.71986 275.71986 23348.093 23348.093 612.75551 612.75551 107000 -8101.3302 -8101.3302 -8171.3304 -8171.3304 270.90797 270.90797 23344.185 23344.185 239.41091 239.41091 Loop time of 13.1725 on 1 procs for 1000 steps with 2000 atoms Performance: 6.559 ns/day, 3.659 hours/ns, 75.916 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.888 | 12.888 | 12.888 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037281 | 0.037281 | 0.037281 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23254 | 0.23254 | 0.23254 | 0.0 | 1.77 Other | | 0.01421 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276924 ave 276924 max 276924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276924 Ave neighs/atom = 138.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.763661194231, Press = 0.194414947743998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8101.3302 -8101.3302 -8171.3304 -8171.3304 270.90797 270.90797 23344.185 23344.185 239.41091 239.41091 108000 -8097.7449 -8097.7449 -8168.9198 -8168.9198 275.454 275.454 23354.683 23354.683 -231.02368 -231.02368 Loop time of 13.2906 on 1 procs for 1000 steps with 2000 atoms Performance: 6.501 ns/day, 3.692 hours/ns, 75.241 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.921 | 12.921 | 12.921 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12505 | 0.12505 | 0.12505 | 0.0 | 0.94 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21313 | 0.21313 | 0.21313 | 0.0 | 1.60 Other | | 0.0315 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277056 ave 277056 max 277056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277056 Ave neighs/atom = 138.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.767809539128, Press = 0.0187696819624249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8097.7449 -8097.7449 -8168.9198 -8168.9198 275.454 275.454 23354.683 23354.683 -231.02368 -231.02368 109000 -8101.5416 -8101.5416 -8170.7329 -8170.7329 267.77767 267.77767 23354.146 23354.146 -287.0433 -287.0433 Loop time of 12.8214 on 1 procs for 1000 steps with 2000 atoms Performance: 6.739 ns/day, 3.562 hours/ns, 77.995 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.456 | 12.456 | 12.456 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057714 | 0.057714 | 0.057714 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25346 | 0.25346 | 0.25346 | 0.0 | 1.98 Other | | 0.05447 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277060 ave 277060 max 277060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277060 Ave neighs/atom = 138.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.775044710809, Press = 0.0342211498754298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8101.5416 -8101.5416 -8170.7329 -8170.7329 267.77767 267.77767 23354.146 23354.146 -287.0433 -287.0433 110000 -8099.5042 -8099.5042 -8170.4733 -8170.4733 274.65749 274.65749 23368.312 23368.312 -1124.9501 -1124.9501 Loop time of 13.6118 on 1 procs for 1000 steps with 2000 atoms Performance: 6.347 ns/day, 3.781 hours/ns, 73.465 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.403 | 13.403 | 13.403 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059008 | 0.059008 | 0.059008 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13518 | 0.13518 | 0.13518 | 0.0 | 0.99 Other | | 0.01431 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276980 ave 276980 max 276980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276980 Ave neighs/atom = 138.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.779058620167, Press = -0.00829612437001564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8099.5042 -8099.5042 -8170.4733 -8170.4733 274.65749 274.65749 23368.312 23368.312 -1124.9501 -1124.9501 111000 -8101.4396 -8101.4396 -8170.954 -8170.954 269.02808 269.02808 23355.211 23355.211 -608.79891 -608.79891 Loop time of 12.478 on 1 procs for 1000 steps with 2000 atoms Performance: 6.924 ns/day, 3.466 hours/ns, 80.141 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.304 | 12.304 | 12.304 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037239 | 0.037239 | 0.037239 | 0.0 | 0.30 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.10306 | 0.10306 | 0.10306 | 0.0 | 0.83 Other | | 0.03358 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276940 ave 276940 max 276940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276940 Ave neighs/atom = 138.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.783927467412, Press = -0.571665261957641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8101.4396 -8101.4396 -8170.954 -8170.954 269.02808 269.02808 23355.211 23355.211 -608.79891 -608.79891 112000 -8097.7358 -8097.7358 -8170.3636 -8170.3636 281.0772 281.0772 23322.784 23322.784 2103.5945 2103.5945 Loop time of 13.1817 on 1 procs for 1000 steps with 2000 atoms Performance: 6.555 ns/day, 3.662 hours/ns, 75.863 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.737 | 12.737 | 12.737 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10284 | 0.10284 | 0.10284 | 0.0 | 0.78 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29685 | 0.29685 | 0.29685 | 0.0 | 2.25 Other | | 0.04509 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277024 ave 277024 max 277024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277024 Ave neighs/atom = 138.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.800673779386, Press = -0.556302252755881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8097.7358 -8097.7358 -8170.3636 -8170.3636 281.0772 281.0772 23322.784 23322.784 2103.5945 2103.5945 113000 -8100.2176 -8100.2176 -8169.3983 -8169.3983 267.73615 267.73615 23323.214 23323.214 2086.761 2086.761 Loop time of 13.3101 on 1 procs for 1000 steps with 2000 atoms Performance: 6.491 ns/day, 3.697 hours/ns, 75.131 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.862 | 12.862 | 12.862 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069286 | 0.069286 | 0.069286 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33389 | 0.33389 | 0.33389 | 0.0 | 2.51 Other | | 0.04463 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277428 ave 277428 max 277428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277428 Ave neighs/atom = 138.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.81570530161, Press = -0.15620414747505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8100.2176 -8100.2176 -8169.3983 -8169.3983 267.73615 267.73615 23323.214 23323.214 2086.761 2086.761 114000 -8099.1743 -8099.1743 -8169.7998 -8169.7998 273.32815 273.32815 23328.737 23328.737 1922.0007 1922.0007 Loop time of 12.8378 on 1 procs for 1000 steps with 2000 atoms Performance: 6.730 ns/day, 3.566 hours/ns, 77.895 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.599 | 12.599 | 12.599 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088634 | 0.088634 | 0.088634 | 0.0 | 0.69 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13483 | 0.13483 | 0.13483 | 0.0 | 1.05 Other | | 0.01523 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277322 ave 277322 max 277322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277322 Ave neighs/atom = 138.661 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.810530948951, Press = 0.0611393859208414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8099.1743 -8099.1743 -8169.7998 -8169.7998 273.32815 273.32815 23328.737 23328.737 1922.0007 1922.0007 115000 -8099.7885 -8099.7885 -8171.5596 -8171.5596 277.76157 277.76157 23337.806 23337.806 927.79186 927.79186 Loop time of 12.1862 on 1 procs for 1000 steps with 2000 atoms Performance: 7.090 ns/day, 3.385 hours/ns, 82.060 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.922 | 11.922 | 11.922 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057502 | 0.057502 | 0.057502 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19262 | 0.19262 | 0.19262 | 0.0 | 1.58 Other | | 0.01411 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277330 ave 277330 max 277330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277330 Ave neighs/atom = 138.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.824143410948, Press = 0.460620264047256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8099.7885 -8099.7885 -8171.5596 -8171.5596 277.76157 277.76157 23337.806 23337.806 927.79186 927.79186 116000 -8097.4142 -8097.4142 -8167.6578 -8167.6578 271.84973 271.84973 23365.599 23365.599 -781.38771 -781.38771 Loop time of 12.2783 on 1 procs for 1000 steps with 2000 atoms Performance: 7.037 ns/day, 3.411 hours/ns, 81.445 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.043 | 12.043 | 12.043 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067349 | 0.067349 | 0.067349 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15419 | 0.15419 | 0.15419 | 0.0 | 1.26 Other | | 0.01414 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276906 ave 276906 max 276906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276906 Ave neighs/atom = 138.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.826056180998, Press = 0.265947148645154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8097.4142 -8097.4142 -8167.6578 -8167.6578 271.84973 271.84973 23365.599 23365.599 -781.38771 -781.38771 117000 -8100.1122 -8100.1122 -8171.9287 -8171.9287 277.93714 277.93714 23370.975 23370.975 -1241.5822 -1241.5822 Loop time of 12.3387 on 1 procs for 1000 steps with 2000 atoms Performance: 7.002 ns/day, 3.427 hours/ns, 81.046 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.094 | 12.094 | 12.094 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11703 | 0.11703 | 0.11703 | 0.0 | 0.95 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11363 | 0.11363 | 0.11363 | 0.0 | 0.92 Other | | 0.01395 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277128 ave 277128 max 277128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277128 Ave neighs/atom = 138.564 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.83670548822, Press = 0.197898410159119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8100.1122 -8100.1122 -8171.9287 -8171.9287 277.93714 277.93714 23370.975 23370.975 -1241.5822 -1241.5822 118000 -8098.5637 -8098.5637 -8170.5641 -8170.5641 278.64911 278.64911 23386.68 23386.68 -2310.6151 -2310.6151 Loop time of 12.1852 on 1 procs for 1000 steps with 2000 atoms Performance: 7.091 ns/day, 3.385 hours/ns, 82.067 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.882 | 11.882 | 11.882 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057401 | 0.057401 | 0.057401 | 0.0 | 0.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23195 | 0.23195 | 0.23195 | 0.0 | 1.90 Other | | 0.01405 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276580 ave 276580 max 276580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276580 Ave neighs/atom = 138.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.863426495804, Press = -0.129302076399433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8098.5637 -8098.5637 -8170.5641 -8170.5641 278.64911 278.64911 23386.68 23386.68 -2310.6151 -2310.6151 119000 -8098.9475 -8098.9475 -8170.6414 -8170.6414 277.463 277.463 23376.171 23376.171 -1701.0763 -1701.0763 Loop time of 12.3227 on 1 procs for 1000 steps with 2000 atoms Performance: 7.011 ns/day, 3.423 hours/ns, 81.151 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.078 | 12.078 | 12.078 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057616 | 0.057616 | 0.057616 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15308 | 0.15308 | 0.15308 | 0.0 | 1.24 Other | | 0.03426 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276494 ave 276494 max 276494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276494 Ave neighs/atom = 138.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.873950493227, Press = -0.423025599300126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8098.9475 -8098.9475 -8170.6414 -8170.6414 277.463 277.463 23376.171 23376.171 -1701.0763 -1701.0763 120000 -8101.8978 -8101.8978 -8172.3137 -8172.3137 272.51699 272.51699 23350.376 23350.376 -38.748875 -38.748875 Loop time of 12.2098 on 1 procs for 1000 steps with 2000 atoms Performance: 7.076 ns/day, 3.392 hours/ns, 81.902 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.947 | 11.947 | 11.947 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036588 | 0.036588 | 0.036588 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17195 | 0.17195 | 0.17195 | 0.0 | 1.41 Other | | 0.05388 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276642 ave 276642 max 276642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276642 Ave neighs/atom = 138.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.882148556919, Press = -0.214245774799162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8101.8978 -8101.8978 -8172.3137 -8172.3137 272.51699 272.51699 23350.376 23350.376 -38.748875 -38.748875 121000 -8098.5747 -8098.5747 -8169.2466 -8169.2466 273.50758 273.50758 23344.325 23344.325 639.73629 639.73629 Loop time of 12.2741 on 1 procs for 1000 steps with 2000 atoms Performance: 7.039 ns/day, 3.409 hours/ns, 81.473 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.969 | 11.969 | 11.969 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097585 | 0.097585 | 0.097585 | 0.0 | 0.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17301 | 0.17301 | 0.17301 | 0.0 | 1.41 Other | | 0.03409 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276720 ave 276720 max 276720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276720 Ave neighs/atom = 138.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.876635382419, Press = -0.229194545541523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8098.5747 -8098.5747 -8169.2466 -8169.2466 273.50758 273.50758 23344.325 23344.325 639.73629 639.73629 122000 -8103.8905 -8103.8905 -8173.6015 -8173.6015 269.78864 269.78864 23319.447 23319.447 1948.759 1948.759 Loop time of 12.0586 on 1 procs for 1000 steps with 2000 atoms Performance: 7.165 ns/day, 3.350 hours/ns, 82.928 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.784 | 11.784 | 11.784 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036963 | 0.036963 | 0.036963 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20371 | 0.20371 | 0.20371 | 0.0 | 1.69 Other | | 0.0341 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277156 ave 277156 max 277156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277156 Ave neighs/atom = 138.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.866753719774, Press = 0.129349472463468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8103.8905 -8103.8905 -8173.6015 -8173.6015 269.78864 269.78864 23319.447 23319.447 1948.759 1948.759 123000 -8098.2847 -8098.2847 -8169.0766 -8169.0766 273.97186 273.97186 23324.655 23324.655 2142.45 2142.45 Loop time of 12.2419 on 1 procs for 1000 steps with 2000 atoms Performance: 7.058 ns/day, 3.401 hours/ns, 81.687 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.009 | 12.009 | 12.009 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056797 | 0.056797 | 0.056797 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1623 | 0.1623 | 0.1623 | 0.0 | 1.33 Other | | 0.01385 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276946 ave 276946 max 276946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276946 Ave neighs/atom = 138.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.856904135198, Press = 0.827748898750737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8098.2847 -8098.2847 -8169.0766 -8169.0766 273.97186 273.97186 23324.655 23324.655 2142.45 2142.45 124000 -8102.0365 -8102.0365 -8172.6487 -8172.6487 273.27668 273.27668 23367.554 23367.554 -1275.4201 -1275.4201 Loop time of 10.9892 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.999 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.692 | 10.692 | 10.692 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077312 | 0.077312 | 0.077312 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18561 | 0.18561 | 0.18561 | 0.0 | 1.69 Other | | 0.03407 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277252 ave 277252 max 277252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277252 Ave neighs/atom = 138.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.842408358436, Press = 0.694621694453443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8102.0365 -8102.0365 -8172.6487 -8172.6487 273.27668 273.27668 23367.554 23367.554 -1275.4201 -1275.4201 125000 -8094.44 -8094.44 -8168.7147 -8168.7147 287.45062 287.45062 23379.37 23379.37 -1423.1275 -1423.1275 Loop time of 10.5196 on 1 procs for 1000 steps with 2000 atoms Performance: 8.213 ns/day, 2.922 hours/ns, 95.061 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.297 | 10.297 | 10.297 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056977 | 0.056977 | 0.056977 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13153 | 0.13153 | 0.13153 | 0.0 | 1.25 Other | | 0.03385 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276522 ave 276522 max 276522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276522 Ave neighs/atom = 138.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.857260305059, Press = 0.128203999429093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8094.44 -8094.44 -8168.7147 -8168.7147 287.45062 287.45062 23379.37 23379.37 -1423.1275 -1423.1275 126000 -8100.9806 -8100.9806 -8170.505 -8170.505 269.06654 269.06654 23363.106 23363.106 -796.05095 -796.05095 Loop time of 11.3215 on 1 procs for 1000 steps with 2000 atoms Performance: 7.631 ns/day, 3.145 hours/ns, 88.327 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.078 | 11.078 | 11.078 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057306 | 0.057306 | 0.057306 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17285 | 0.17285 | 0.17285 | 0.0 | 1.53 Other | | 0.01368 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276952 ave 276952 max 276952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276952 Ave neighs/atom = 138.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.869134117321, Press = 0.0464230157229457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8100.9806 -8100.9806 -8170.505 -8170.505 269.06654 269.06654 23363.106 23363.106 -796.05095 -796.05095 127000 -8098.156 -8098.156 -8170.11 -8170.11 278.46962 278.46962 23386.737 23386.737 -2117.843 -2117.843 Loop time of 10.9924 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.053 hours/ns, 90.972 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.728 | 10.728 | 10.728 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077597 | 0.077597 | 0.077597 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15348 | 0.15348 | 0.15348 | 0.0 | 1.40 Other | | 0.03376 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276854 ave 276854 max 276854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276854 Ave neighs/atom = 138.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.886280729698, Press = 0.1027595161852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8098.156 -8098.156 -8170.11 -8170.11 278.46962 278.46962 23386.737 23386.737 -2117.843 -2117.843 128000 -8102.2335 -8102.2335 -8171.7268 -8171.7268 268.9463 268.9463 23396.653 23396.653 -3190.5021 -3190.5021 Loop time of 10.478 on 1 procs for 1000 steps with 2000 atoms Performance: 8.246 ns/day, 2.911 hours/ns, 95.438 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.213 | 10.213 | 10.213 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057575 | 0.057575 | 0.057575 | 0.0 | 0.55 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19324 | 0.19324 | 0.19324 | 0.0 | 1.84 Other | | 0.01415 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276394 ave 276394 max 276394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276394 Ave neighs/atom = 138.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.892512286937, Press = -0.553835676312212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8102.2335 -8102.2335 -8171.7268 -8171.7268 268.9463 268.9463 23396.653 23396.653 -3190.5021 -3190.5021 129000 -8101.1411 -8101.1411 -8171.3271 -8171.3271 271.62707 271.62707 23348.485 23348.485 329.23005 329.23005 Loop time of 10.3725 on 1 procs for 1000 steps with 2000 atoms Performance: 8.330 ns/day, 2.881 hours/ns, 96.409 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.19 | 10.19 | 10.19 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036969 | 0.036969 | 0.036969 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13211 | 0.13211 | 0.13211 | 0.0 | 1.27 Other | | 0.01375 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276270 ave 276270 max 276270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276270 Ave neighs/atom = 138.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.894140598896, Press = -0.367849479566588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8101.1411 -8101.1411 -8171.3271 -8171.3271 271.62707 271.62707 23348.485 23348.485 329.23005 329.23005 130000 -8099.1308 -8099.1308 -8169.6152 -8169.6152 272.78164 272.78164 23339.268 23339.268 967.10232 967.10232 Loop time of 10.1618 on 1 procs for 1000 steps with 2000 atoms Performance: 8.502 ns/day, 2.823 hours/ns, 98.408 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9373 | 9.9373 | 9.9373 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057232 | 0.057232 | 0.057232 | 0.0 | 0.56 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13315 | 0.13315 | 0.13315 | 0.0 | 1.31 Other | | 0.03409 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276826 ave 276826 max 276826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276826 Ave neighs/atom = 138.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.893800953944, Press = -0.115704701160349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8099.1308 -8099.1308 -8169.6152 -8169.6152 272.78164 272.78164 23339.268 23339.268 967.10232 967.10232 131000 -8102.7408 -8102.7408 -8172.0484 -8172.0484 268.2277 268.2277 23338.967 23338.967 771.40029 771.40029 Loop time of 8.8719 on 1 procs for 1000 steps with 2000 atoms Performance: 9.739 ns/day, 2.464 hours/ns, 112.715 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7094 | 8.7094 | 8.7094 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037056 | 0.037056 | 0.037056 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1117 | 0.1117 | 0.1117 | 0.0 | 1.26 Other | | 0.01374 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277250 ave 277250 max 277250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277250 Ave neighs/atom = 138.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.874419914812, Press = -0.0663875138396012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8102.7408 -8102.7408 -8172.0484 -8172.0484 268.2277 268.2277 23338.967 23338.967 771.40029 771.40029 132000 -8099.4363 -8099.4363 -8170.4358 -8170.4358 274.77543 274.77543 23338.235 23338.235 1237.0216 1237.0216 Loop time of 10.7441 on 1 procs for 1000 steps with 2000 atoms Performance: 8.042 ns/day, 2.984 hours/ns, 93.074 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.539 | 10.539 | 10.539 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05732 | 0.05732 | 0.05732 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.13313 | 0.13313 | 0.13313 | 0.0 | 1.24 Other | | 0.01423 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276970 ave 276970 max 276970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276970 Ave neighs/atom = 138.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.866034297888, Press = 0.278319721225206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8099.4363 -8099.4363 -8170.4358 -8170.4358 274.77543 274.77543 23338.235 23338.235 1237.0216 1237.0216 133000 -8100.4083 -8100.4083 -8171.2003 -8171.2003 273.97231 273.97231 23346.403 23346.403 77.905062 77.905062 Loop time of 10.4716 on 1 procs for 1000 steps with 2000 atoms Performance: 8.251 ns/day, 2.909 hours/ns, 95.496 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.15 | 10.15 | 10.15 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076113 | 0.076113 | 0.076113 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21194 | 0.21194 | 0.21194 | 0.0 | 2.02 Other | | 0.03358 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276914 ave 276914 max 276914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276914 Ave neighs/atom = 138.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.849459216551, Press = 0.786965597762691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8100.4083 -8100.4083 -8171.2003 -8171.2003 273.97231 273.97231 23346.403 23346.403 77.905062 77.905062 134000 -8097.0913 -8097.0913 -8168.7159 -8168.7159 277.19447 277.19447 23383.156 23383.156 -1885.1103 -1885.1103 Loop time of 9.34295 on 1 procs for 1000 steps with 2000 atoms Performance: 9.248 ns/day, 2.595 hours/ns, 107.033 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1206 | 9.1206 | 9.1206 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096286 | 0.096286 | 0.096286 | 0.0 | 1.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11235 | 0.11235 | 0.11235 | 0.0 | 1.20 Other | | 0.01365 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276990 ave 276990 max 276990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276990 Ave neighs/atom = 138.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.855515527788, Press = 0.531225778239535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8097.0913 -8097.0913 -8168.7159 -8168.7159 277.19447 277.19447 23383.156 23383.156 -1885.1103 -1885.1103 135000 -8098.6901 -8098.6901 -8168.0593 -8168.0593 268.46625 268.46625 23388.146 23388.146 -2271.1809 -2271.1809 Loop time of 8.9825 on 1 procs for 1000 steps with 2000 atoms Performance: 9.619 ns/day, 2.495 hours/ns, 111.328 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7371 | 8.7371 | 8.7371 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07683 | 0.07683 | 0.07683 | 0.0 | 0.86 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.11416 | 0.11416 | 0.11416 | 0.0 | 1.27 Other | | 0.05437 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276672 ave 276672 max 276672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276672 Ave neighs/atom = 138.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.852704341698, Press = 0.0730285011501936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8098.6901 -8098.6901 -8168.0593 -8168.0593 268.46625 268.46625 23388.146 23388.146 -2271.1809 -2271.1809 136000 -8105.001 -8105.001 -8173.141 -8173.141 263.70913 263.70913 23356.004 23356.004 -308.98597 -308.98597 Loop time of 9.5517 on 1 procs for 1000 steps with 2000 atoms Performance: 9.046 ns/day, 2.653 hours/ns, 104.693 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2925 | 9.2925 | 9.2925 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079888 | 0.079888 | 0.079888 | 0.0 | 0.84 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13813 | 0.13813 | 0.13813 | 0.0 | 1.45 Other | | 0.04117 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276776 ave 276776 max 276776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276776 Ave neighs/atom = 138.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.845436327056, Press = -0.200775977936106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8105.001 -8105.001 -8173.141 -8173.141 263.70913 263.70913 23356.004 23356.004 -308.98597 -308.98597 137000 -8099.0605 -8099.0605 -8170.0452 -8170.0452 274.71819 274.71819 23343.66 23343.66 760.99041 760.99041 Loop time of 9.6474 on 1 procs for 1000 steps with 2000 atoms Performance: 8.956 ns/day, 2.680 hours/ns, 103.655 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4116 | 9.4116 | 9.4116 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080235 | 0.080235 | 0.080235 | 0.0 | 0.83 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12064 | 0.12064 | 0.12064 | 0.0 | 1.25 Other | | 0.03489 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276570 ave 276570 max 276570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276570 Ave neighs/atom = 138.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.831980982556, Press = -0.314479581608222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8099.0605 -8099.0605 -8170.0452 -8170.0452 274.71819 274.71819 23343.66 23343.66 760.99041 760.99041 138000 -8103.8133 -8103.8133 -8171.9015 -8171.9015 263.50817 263.50817 23328.94 23328.94 1415.5467 1415.5467 Loop time of 12.6698 on 1 procs for 1000 steps with 2000 atoms Performance: 6.819 ns/day, 3.519 hours/ns, 78.928 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.338 | 12.338 | 12.338 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10107 | 0.10107 | 0.10107 | 0.0 | 0.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17522 | 0.17522 | 0.17522 | 0.0 | 1.38 Other | | 0.05594 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277044 ave 277044 max 277044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277044 Ave neighs/atom = 138.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.818493505187, Press = -0.276932989947039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8103.8133 -8103.8133 -8171.9015 -8171.9015 263.50817 263.50817 23328.94 23328.94 1415.5467 1415.5467 139000 -8101.2467 -8101.2467 -8171.0044 -8171.0044 269.96955 269.96955 23300.412 23300.412 3259.1839 3259.1839 Loop time of 12.845 on 1 procs for 1000 steps with 2000 atoms Performance: 6.726 ns/day, 3.568 hours/ns, 77.851 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.546 | 12.546 | 12.546 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084042 | 0.084042 | 0.084042 | 0.0 | 0.65 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.17904 | 0.17904 | 0.17904 | 0.0 | 1.39 Other | | 0.03608 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277230 ave 277230 max 277230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277230 Ave neighs/atom = 138.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.821219871717, Press = -0.0966470380547466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8101.2467 -8101.2467 -8171.0044 -8171.0044 269.96955 269.96955 23300.412 23300.412 3259.1839 3259.1839 140000 -8098.6209 -8098.6209 -8169.7924 -8169.7924 275.44106 275.44106 23328.582 23328.582 1886.2998 1886.2998 Loop time of 12.6067 on 1 procs for 1000 steps with 2000 atoms Performance: 6.854 ns/day, 3.502 hours/ns, 79.323 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.234 | 12.234 | 12.234 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059912 | 0.059912 | 0.059912 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25739 | 0.25739 | 0.25739 | 0.0 | 2.04 Other | | 0.05534 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277598 ave 277598 max 277598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277598 Ave neighs/atom = 138.799 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.81617172184, Press = 0.452198098387711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8098.6209 -8098.6209 -8169.7924 -8169.7924 275.44106 275.44106 23328.582 23328.582 1886.2998 1886.2998 141000 -8102.2002 -8102.2002 -8171.8319 -8171.8319 269.4818 269.4818 23363.872 23363.872 -811.38431 -811.38431 Loop time of 12.6098 on 1 procs for 1000 steps with 2000 atoms Performance: 6.852 ns/day, 3.503 hours/ns, 79.304 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.274 | 12.274 | 12.274 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10143 | 0.10143 | 0.10143 | 0.0 | 0.80 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17808 | 0.17808 | 0.17808 | 0.0 | 1.41 Other | | 0.05614 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277176 ave 277176 max 277176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277176 Ave neighs/atom = 138.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.80185002588, Press = 0.464756376728244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8102.2002 -8102.2002 -8171.8319 -8171.8319 269.4818 269.4818 23363.872 23363.872 -811.38431 -811.38431 142000 -8099.266 -8099.266 -8169.887 -8169.887 273.31048 273.31048 23378.73 23378.73 -1743.743 -1743.743 Loop time of 12.5778 on 1 procs for 1000 steps with 2000 atoms Performance: 6.869 ns/day, 3.494 hours/ns, 79.505 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.201 | 12.201 | 12.201 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10036 | 0.10036 | 0.10036 | 0.0 | 0.80 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.24074 | 0.24074 | 0.24074 | 0.0 | 1.91 Other | | 0.03535 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276694 ave 276694 max 276694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276694 Ave neighs/atom = 138.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.795173888169, Press = 0.140833301688378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8099.266 -8099.266 -8169.887 -8169.887 273.31048 273.31048 23378.73 23378.73 -1743.743 -1743.743 143000 -8100.4007 -8100.4007 -8170.0066 -8170.0066 269.38204 269.38204 23384.722 23384.722 -2371.6058 -2371.6058 Loop time of 12.9018 on 1 procs for 1000 steps with 2000 atoms Performance: 6.697 ns/day, 3.584 hours/ns, 77.509 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.447 | 12.447 | 12.447 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090894 | 0.090894 | 0.090894 | 0.0 | 0.70 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.28764 | 0.28764 | 0.28764 | 0.0 | 2.23 Other | | 0.07602 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276662 ave 276662 max 276662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276662 Ave neighs/atom = 138.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.788521027256, Press = -0.110587105688526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8100.4007 -8100.4007 -8170.0066 -8170.0066 269.38204 269.38204 23384.722 23384.722 -2371.6058 -2371.6058 144000 -8101.3277 -8101.3277 -8172.0236 -8172.0236 273.60029 273.60029 23419.467 23419.467 -4796.4252 -4796.4252 Loop time of 12.6656 on 1 procs for 1000 steps with 2000 atoms Performance: 6.822 ns/day, 3.518 hours/ns, 78.954 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.429 | 12.429 | 12.429 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059318 | 0.059318 | 0.059318 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16139 | 0.16139 | 0.16139 | 0.0 | 1.27 Other | | 0.01555 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276688 ave 276688 max 276688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276688 Ave neighs/atom = 138.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.7871138697, Press = -0.817482918803903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8101.3277 -8101.3277 -8172.0236 -8172.0236 273.60029 273.60029 23419.467 23419.467 -4796.4252 -4796.4252 145000 -8099.8562 -8099.8562 -8169.704 -8169.704 270.31821 270.31821 23354.728 23354.728 -91.537297 -91.537297 Loop time of 12.4898 on 1 procs for 1000 steps with 2000 atoms Performance: 6.918 ns/day, 3.469 hours/ns, 80.066 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.196 | 12.196 | 12.196 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081008 | 0.081008 | 0.081008 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19682 | 0.19682 | 0.19682 | 0.0 | 1.58 Other | | 0.01551 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276084 ave 276084 max 276084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276084 Ave neighs/atom = 138.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.768923005599, Press = -0.384657011142422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8099.8562 -8099.8562 -8169.704 -8169.704 270.31821 270.31821 23354.728 23354.728 -91.537297 -91.537297 146000 -8101.7514 -8101.7514 -8171.139 -8171.139 268.53715 268.53715 23343.867 23343.867 351.60945 351.60945 Loop time of 12.4936 on 1 procs for 1000 steps with 2000 atoms Performance: 6.916 ns/day, 3.470 hours/ns, 80.041 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.24 | 12.24 | 12.24 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040381 | 0.040381 | 0.040381 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1772 | 0.1772 | 0.1772 | 0.0 | 1.42 Other | | 0.03602 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277074 ave 277074 max 277074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277074 Ave neighs/atom = 138.537 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.774803539131, Press = -0.0929430106384182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8101.7514 -8101.7514 -8171.139 -8171.139 268.53715 268.53715 23343.867 23343.867 351.60945 351.60945 147000 -8100.6244 -8100.6244 -8172.2467 -8172.2467 277.18559 277.18559 23340.237 23340.237 826.89432 826.89432 Loop time of 12.4244 on 1 procs for 1000 steps with 2000 atoms Performance: 6.954 ns/day, 3.451 hours/ns, 80.486 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.073 | 12.073 | 12.073 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079825 | 0.079825 | 0.079825 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25598 | 0.25598 | 0.25598 | 0.0 | 2.06 Other | | 0.01543 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277106 ave 277106 max 277106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277106 Ave neighs/atom = 138.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.787876378376, Press = 0.137568856572398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8100.6244 -8100.6244 -8172.2467 -8172.2467 277.18559 277.18559 23340.237 23340.237 826.89432 826.89432 148000 -8101.1937 -8101.1937 -8172.4391 -8172.4391 275.72708 275.72708 23333.108 23333.108 1112.4922 1112.4922 Loop time of 12.4819 on 1 procs for 1000 steps with 2000 atoms Performance: 6.922 ns/day, 3.467 hours/ns, 80.116 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.232 | 12.232 | 12.232 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059385 | 0.059385 | 0.059385 | 0.0 | 0.48 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.17535 | 0.17535 | 0.17535 | 0.0 | 1.40 Other | | 0.01524 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277192 ave 277192 max 277192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277192 Ave neighs/atom = 138.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.801414138238, Press = 0.118906832900399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8101.1937 -8101.1937 -8172.4391 -8172.4391 275.72708 275.72708 23333.108 23333.108 1112.4922 1112.4922 149000 -8099.0927 -8099.0927 -8170.1814 -8170.1814 275.12039 275.12039 23321.993 23321.993 2157.2774 2157.2774 Loop time of 12.774 on 1 procs for 1000 steps with 2000 atoms Performance: 6.764 ns/day, 3.548 hours/ns, 78.284 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.513 | 12.513 | 12.513 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042336 | 0.042336 | 0.042336 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16188 | 0.16188 | 0.16188 | 0.0 | 1.27 Other | | 0.05639 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277058 ave 277058 max 277058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277058 Ave neighs/atom = 138.529 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.804375039321, Press = 0.576854245439688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8099.0927 -8099.0927 -8170.1814 -8170.1814 275.12039 275.12039 23321.993 23321.993 2157.2774 2157.2774 150000 -8101.3536 -8101.3536 -8170.849 -8170.849 268.95429 268.95429 23352.898 23352.898 -147.00683 -147.00683 Loop time of 12.5892 on 1 procs for 1000 steps with 2000 atoms Performance: 6.863 ns/day, 3.497 hours/ns, 79.433 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.304 | 12.304 | 12.304 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 0.80 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1692 | 0.1692 | 0.1692 | 0.0 | 1.34 Other | | 0.01524 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277158 ave 277158 max 277158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277158 Ave neighs/atom = 138.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.807650771042, Press = 0.60760666223003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8101.3536 -8101.3536 -8170.849 -8170.849 268.95429 268.95429 23352.898 23352.898 -147.00683 -147.00683 151000 -8099.4976 -8099.4976 -8171.311 -8171.311 277.92514 277.92514 23378.155 23378.155 -1790.4484 -1790.4484 Loop time of 12.3862 on 1 procs for 1000 steps with 2000 atoms Performance: 6.975 ns/day, 3.441 hours/ns, 80.735 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.156 | 12.156 | 12.156 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058976 | 0.058976 | 0.058976 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13564 | 0.13564 | 0.13564 | 0.0 | 1.10 Other | | 0.03562 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277068 ave 277068 max 277068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277068 Ave neighs/atom = 138.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.809200188974, Press = 0.356766603498168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8099.4976 -8099.4976 -8171.311 -8171.311 277.92514 277.92514 23378.155 23378.155 -1790.4484 -1790.4484 152000 -8098.132 -8098.132 -8169.1216 -8169.1216 274.7369 274.7369 23381.761 23381.761 -1687.0011 -1687.0011 Loop time of 12.3927 on 1 procs for 1000 steps with 2000 atoms Performance: 6.972 ns/day, 3.442 hours/ns, 80.693 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.011 | 12.011 | 12.011 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12991 | 0.12991 | 0.12991 | 0.0 | 1.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23568 | 0.23568 | 0.23568 | 0.0 | 1.90 Other | | 0.01562 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276470 ave 276470 max 276470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276470 Ave neighs/atom = 138.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.812052997793, Press = 0.119230032490747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8098.132 -8098.132 -8169.1216 -8169.1216 274.7369 274.7369 23381.761 23381.761 -1687.0011 -1687.0011 153000 -8100.7544 -8100.7544 -8171.618 -8171.618 274.24941 274.24941 23363.174 23363.174 -734.69439 -734.69439 Loop time of 12.455 on 1 procs for 1000 steps with 2000 atoms Performance: 6.937 ns/day, 3.460 hours/ns, 80.289 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.064 | 12.064 | 12.064 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15962 | 0.15962 | 0.15962 | 0.0 | 1.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21618 | 0.21618 | 0.21618 | 0.0 | 1.74 Other | | 0.01541 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276468 ave 276468 max 276468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276468 Ave neighs/atom = 138.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.822318188187, Press = -0.0200174173871424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8100.7544 -8100.7544 -8171.618 -8171.618 274.24941 274.24941 23363.174 23363.174 -734.69439 -734.69439 154000 -8097.1345 -8097.1345 -8169.8207 -8169.8207 281.30311 281.30311 23352.052 23352.052 165.33889 165.33889 Loop time of 12.8788 on 1 procs for 1000 steps with 2000 atoms Performance: 6.709 ns/day, 3.577 hours/ns, 77.647 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.663 | 12.663 | 12.663 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041113 | 0.041113 | 0.041113 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1592 | 0.1592 | 0.1592 | 0.0 | 1.24 Other | | 0.01554 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276824 ave 276824 max 276824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276824 Ave neighs/atom = 138.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.821253090504, Press = -0.117158679455096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8097.1345 -8097.1345 -8169.8207 -8169.8207 281.30311 281.30311 23352.052 23352.052 165.33889 165.33889 155000 -8099.6321 -8099.6321 -8171.6709 -8171.6709 278.79733 278.79733 23339.021 23339.021 981.27912 981.27912 Loop time of 12.4885 on 1 procs for 1000 steps with 2000 atoms Performance: 6.918 ns/day, 3.469 hours/ns, 80.074 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.157 | 12.157 | 12.157 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11988 | 0.11988 | 0.11988 | 0.0 | 0.96 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19574 | 0.19574 | 0.19574 | 0.0 | 1.57 Other | | 0.01547 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276828 ave 276828 max 276828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276828 Ave neighs/atom = 138.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.817134222081, Press = 0.303257178947223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8099.6321 -8099.6321 -8171.6709 -8171.6709 278.79733 278.79733 23339.021 23339.021 981.27912 981.27912 156000 -8099.1754 -8099.1754 -8169.7941 -8169.7941 273.30167 273.30167 23367.204 23367.204 -1187.092 -1187.092 Loop time of 12.5388 on 1 procs for 1000 steps with 2000 atoms Performance: 6.891 ns/day, 3.483 hours/ns, 79.753 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.218 | 12.218 | 12.218 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079744 | 0.079744 | 0.079744 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2261 | 0.2261 | 0.2261 | 0.0 | 1.80 Other | | 0.01534 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277114 ave 277114 max 277114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277114 Ave neighs/atom = 138.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.813066349129, Press = 0.452969833227213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8099.1754 -8099.1754 -8169.7941 -8169.7941 273.30167 273.30167 23367.204 23367.204 -1187.092 -1187.092 157000 -8102.5652 -8102.5652 -8171.6882 -8171.6882 267.51306 267.51306 23393.067 23393.067 -2866.3969 -2866.3969 Loop time of 12.3815 on 1 procs for 1000 steps with 2000 atoms Performance: 6.978 ns/day, 3.439 hours/ns, 80.766 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.193 | 12.193 | 12.193 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038688 | 0.038688 | 0.038688 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13503 | 0.13503 | 0.13503 | 0.0 | 1.09 Other | | 0.01483 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276746 ave 276746 max 276746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276746 Ave neighs/atom = 138.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.795255084356, Press = 0.531882800380307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8102.5652 -8102.5652 -8171.6882 -8171.6882 267.51306 267.51306 23393.067 23393.067 -2866.3969 -2866.3969 158000 -8100.3116 -8100.3116 -8170.9777 -8170.9777 273.48526 273.48526 23393.38 23393.38 -3031.7765 -3031.7765 Loop time of 12.3893 on 1 procs for 1000 steps with 2000 atoms Performance: 6.974 ns/day, 3.441 hours/ns, 80.715 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.179 | 12.179 | 12.179 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040188 | 0.040188 | 0.040188 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11463 | 0.11463 | 0.11463 | 0.0 | 0.93 Other | | 0.0553 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276370 ave 276370 max 276370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276370 Ave neighs/atom = 138.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.799029810626, Press = 0.138749256263026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8100.3116 -8100.3116 -8170.9777 -8170.9777 273.48526 273.48526 23393.38 23393.38 -3031.7765 -3031.7765 159000 -8096.7844 -8096.7844 -8169.8644 -8169.8644 282.82744 282.82744 23383.312 23383.312 -2002.1635 -2002.1635 Loop time of 12.3955 on 1 procs for 1000 steps with 2000 atoms Performance: 6.970 ns/day, 3.443 hours/ns, 80.674 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.066 | 12.066 | 12.066 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098775 | 0.098775 | 0.098775 | 0.0 | 0.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21583 | 0.21583 | 0.21583 | 0.0 | 1.74 Other | | 0.01524 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276438 ave 276438 max 276438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276438 Ave neighs/atom = 138.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.803290854212, Press = -0.196209125170124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8096.7844 -8096.7844 -8169.8644 -8169.8644 282.82744 282.82744 23383.312 23383.312 -2002.1635 -2002.1635 160000 -8100.3577 -8100.3577 -8169.3082 -8169.3082 266.8456 266.8456 23349.572 23349.572 369.88473 369.88473 Loop time of 12.3821 on 1 procs for 1000 steps with 2000 atoms Performance: 6.978 ns/day, 3.439 hours/ns, 80.762 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.073 | 12.073 | 12.073 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058568 | 0.058568 | 0.058568 | 0.0 | 0.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23552 | 0.23552 | 0.23552 | 0.0 | 1.90 Other | | 0.01533 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276638 ave 276638 max 276638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276638 Ave neighs/atom = 138.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.819331877694, Press = -0.0840852932762331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8100.3577 -8100.3577 -8169.3082 -8169.3082 266.8456 266.8456 23349.572 23349.572 369.88473 369.88473 161000 -8097.0238 -8097.0238 -8167.1157 -8167.1157 271.26313 271.26313 23354.298 23354.298 531.46321 531.46321 Loop time of 12.3013 on 1 procs for 1000 steps with 2000 atoms Performance: 7.024 ns/day, 3.417 hours/ns, 81.292 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.932 | 11.932 | 11.932 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078874 | 0.078874 | 0.078874 | 0.0 | 0.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27551 | 0.27551 | 0.27551 | 0.0 | 2.24 Other | | 0.01517 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277140 ave 277140 max 277140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277140 Ave neighs/atom = 138.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.828542402167, Press = 0.209924834558775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8097.0238 -8097.0238 -8167.1157 -8167.1157 271.26313 271.26313 23354.298 23354.298 531.46321 531.46321 162000 -8100.4038 -8100.4038 -8170.834 -8170.834 272.57201 272.57201 23357.861 23357.861 -276.66517 -276.66517 Loop time of 12.4345 on 1 procs for 1000 steps with 2000 atoms Performance: 6.948 ns/day, 3.454 hours/ns, 80.422 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.085 | 12.085 | 12.085 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099158 | 0.099158 | 0.099158 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19549 | 0.19549 | 0.19549 | 0.0 | 1.57 Other | | 0.05511 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277274 ave 277274 max 277274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277274 Ave neighs/atom = 138.637 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.837586524229, Press = 0.39672225922521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8100.4038 -8100.4038 -8170.834 -8170.834 272.57201 272.57201 23357.861 23357.861 -276.66517 -276.66517 163000 -8097.7095 -8097.7095 -8168.4455 -8168.4455 273.75581 273.75581 23365.863 23365.863 -608.70143 -608.70143 Loop time of 10.9461 on 1 procs for 1000 steps with 2000 atoms Performance: 7.893 ns/day, 3.041 hours/ns, 91.356 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.646 | 10.646 | 10.646 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059277 | 0.059277 | 0.059277 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20492 | 0.20492 | 0.20492 | 0.0 | 1.87 Other | | 0.03557 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276942 ave 276942 max 276942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276942 Ave neighs/atom = 138.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.839191091132, Press = 0.334735755508983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8097.7095 -8097.7095 -8168.4455 -8168.4455 273.75581 273.75581 23365.863 23365.863 -608.70143 -608.70143 164000 -8100.7668 -8100.7668 -8170.7253 -8170.7253 270.74659 270.74659 23398.963 23398.963 -3155.9464 -3155.9464 Loop time of 11.9821 on 1 procs for 1000 steps with 2000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.458 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.768 | 11.768 | 11.768 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039531 | 0.039531 | 0.039531 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15821 | 0.15821 | 0.15821 | 0.0 | 1.32 Other | | 0.01588 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276690 ave 276690 max 276690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276690 Ave neighs/atom = 138.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.84082658275, Press = 0.132389729798171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8100.7668 -8100.7668 -8170.7253 -8170.7253 270.74659 270.74659 23398.963 23398.963 -3155.9464 -3155.9464 165000 -8101.4358 -8101.4358 -8171.7353 -8171.7353 272.06614 272.06614 23371.106 23371.106 -1367.0076 -1367.0076 Loop time of 12.213 on 1 procs for 1000 steps with 2000 atoms Performance: 7.074 ns/day, 3.393 hours/ns, 81.880 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.929 | 11.929 | 11.929 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083442 | 0.083442 | 0.083442 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1553 | 0.1553 | 0.1553 | 0.0 | 1.27 Other | | 0.04533 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276508 ave 276508 max 276508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276508 Ave neighs/atom = 138.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.840764407875, Press = -0.170024449229196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8101.4358 -8101.4358 -8171.7353 -8171.7353 272.06614 272.06614 23371.106 23371.106 -1367.0076 -1367.0076 166000 -8102.6665 -8102.6665 -8173.6745 -8173.6745 274.80823 274.80823 23354.762 23354.762 -231.6237 -231.6237 Loop time of 11.3013 on 1 procs for 1000 steps with 2000 atoms Performance: 7.645 ns/day, 3.139 hours/ns, 88.485 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.033 | 11.033 | 11.033 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059328 | 0.059328 | 0.059328 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.195 | 0.195 | 0.195 | 0.0 | 1.73 Other | | 0.01445 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276668 ave 276668 max 276668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276668 Ave neighs/atom = 138.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.843875125549, Press = -0.0831144976203888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8102.6665 -8102.6665 -8173.6745 -8173.6745 274.80823 274.80823 23354.762 23354.762 -231.6237 -231.6237 167000 -8098.3737 -8098.3737 -8170.0283 -8170.0283 277.31087 277.31087 23356.852 23356.852 -33.913998 -33.913998 Loop time of 10.9344 on 1 procs for 1000 steps with 2000 atoms Performance: 7.902 ns/day, 3.037 hours/ns, 91.455 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.646 | 10.646 | 10.646 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05898 | 0.05898 | 0.05898 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19472 | 0.19472 | 0.19472 | 0.0 | 1.78 Other | | 0.03466 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276750 ave 276750 max 276750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276750 Ave neighs/atom = 138.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.834282132375, Press = -0.152033836475827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8098.3737 -8098.3737 -8170.0283 -8170.0283 277.31087 277.31087 23356.852 23356.852 -33.913998 -33.913998 168000 -8103.0749 -8103.0749 -8172.1788 -8172.1788 267.43945 267.43945 23341.717 23341.717 499.89829 499.89829 Loop time of 9.62223 on 1 procs for 1000 steps with 2000 atoms Performance: 8.979 ns/day, 2.673 hours/ns, 103.926 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4399 | 9.4399 | 9.4399 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068692 | 0.068692 | 0.068692 | 0.0 | 0.71 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.098302 | 0.098302 | 0.098302 | 0.0 | 1.02 Other | | 0.01532 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277058 ave 277058 max 277058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277058 Ave neighs/atom = 138.529 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.826822533222, Press = -0.0216098081179854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8103.0749 -8103.0749 -8172.1788 -8172.1788 267.43945 267.43945 23341.717 23341.717 499.89829 499.89829 169000 -8097.4059 -8097.4059 -8170.2818 -8170.2818 282.03723 282.03723 23354.815 23354.815 111.3926 111.3926 Loop time of 10.1335 on 1 procs for 1000 steps with 2000 atoms Performance: 8.526 ns/day, 2.815 hours/ns, 98.682 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9009 | 9.9009 | 9.9009 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060563 | 0.060563 | 0.060563 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13666 | 0.13666 | 0.13666 | 0.0 | 1.35 Other | | 0.03542 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277016 ave 277016 max 277016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277016 Ave neighs/atom = 138.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.822023334035, Press = 0.0793845593138949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8097.4059 -8097.4059 -8170.2818 -8170.2818 282.03723 282.03723 23354.815 23354.815 111.3926 111.3926 170000 -8097.409 -8097.409 -8169.0977 -8169.0977 277.44275 277.44275 23363.398 23363.398 -453.52975 -453.52975 Loop time of 10.1145 on 1 procs for 1000 steps with 2000 atoms Performance: 8.542 ns/day, 2.810 hours/ns, 98.868 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8762 | 9.8762 | 9.8762 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058992 | 0.058992 | 0.058992 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1649 | 0.1649 | 0.1649 | 0.0 | 1.63 Other | | 0.01442 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276956 ave 276956 max 276956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276956 Ave neighs/atom = 138.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.826543294516, Press = 0.0525656587392235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8097.409 -8097.409 -8169.0977 -8169.0977 277.44275 277.44275 23363.398 23363.398 -453.52975 -453.52975 171000 -8101.0423 -8101.0423 -8170.6326 -8170.6326 269.32148 269.32148 23337.22 23337.22 844.25898 844.25898 Loop time of 10.5445 on 1 procs for 1000 steps with 2000 atoms Performance: 8.194 ns/day, 2.929 hours/ns, 94.836 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.284 | 10.284 | 10.284 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089821 | 0.089821 | 0.089821 | 0.0 | 0.85 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15504 | 0.15504 | 0.15504 | 0.0 | 1.47 Other | | 0.01552 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276864 ave 276864 max 276864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276864 Ave neighs/atom = 138.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.845324165619, Press = 0.0638854811602162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8101.0423 -8101.0423 -8170.6326 -8170.6326 269.32148 269.32148 23337.22 23337.22 844.25898 844.25898 172000 -8098.3784 -8098.3784 -8169.1364 -8169.1364 273.84081 273.84081 23346.746 23346.746 677.08062 677.08062 Loop time of 11.6518 on 1 procs for 1000 steps with 2000 atoms Performance: 7.415 ns/day, 3.237 hours/ns, 85.824 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.324 | 11.324 | 11.324 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058471 | 0.058471 | 0.058471 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25474 | 0.25474 | 0.25474 | 0.0 | 2.19 Other | | 0.0148 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277206 ave 277206 max 277206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277206 Ave neighs/atom = 138.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.848367757439, Press = 0.250136364286036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8098.3784 -8098.3784 -8169.1364 -8169.1364 273.84081 273.84081 23346.746 23346.746 677.08062 677.08062 173000 -8098.2267 -8098.2267 -8170.6889 -8170.6889 280.43618 280.43618 23340.687 23340.687 995.1177 995.1177 Loop time of 10.1081 on 1 procs for 1000 steps with 2000 atoms Performance: 8.548 ns/day, 2.808 hours/ns, 98.930 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8794 | 9.8794 | 9.8794 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078625 | 0.078625 | 0.078625 | 0.0 | 0.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13522 | 0.13522 | 0.13522 | 0.0 | 1.34 Other | | 0.01489 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277182 ave 277182 max 277182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277182 Ave neighs/atom = 138.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.839230868135, Press = 0.340832474336185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8098.2267 -8098.2267 -8170.6889 -8170.6889 280.43618 280.43618 23340.687 23340.687 995.1177 995.1177 174000 -8101.2041 -8101.2041 -8170.44 -8170.44 267.94982 267.94982 23359.146 23359.146 -376.35386 -376.35386 Loop time of 10.057 on 1 procs for 1000 steps with 2000 atoms Performance: 8.591 ns/day, 2.794 hours/ns, 99.433 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8688 | 9.8688 | 9.8688 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058743 | 0.058743 | 0.058743 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11473 | 0.11473 | 0.11473 | 0.0 | 1.14 Other | | 0.01472 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276846 ave 276846 max 276846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276846 Ave neighs/atom = 138.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.840784140696, Press = 0.555850848373429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8101.2041 -8101.2041 -8170.44 -8170.44 267.94982 267.94982 23359.146 23359.146 -376.35386 -376.35386 175000 -8098.324 -8098.324 -8169.8121 -8169.8121 276.6662 276.6662 23398.029 23398.029 -3029.2089 -3029.2089 Loop time of 9.05972 on 1 procs for 1000 steps with 2000 atoms Performance: 9.537 ns/day, 2.517 hours/ns, 110.379 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8609 | 8.8609 | 8.8609 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038095 | 0.038095 | 0.038095 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14615 | 0.14615 | 0.14615 | 0.0 | 1.61 Other | | 0.01456 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276830 ave 276830 max 276830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276830 Ave neighs/atom = 138.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.838935856644, Press = 0.300238908968279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8098.324 -8098.324 -8169.8121 -8169.8121 276.6662 276.6662 23398.029 23398.029 -3029.2089 -3029.2089 176000 -8101.2941 -8101.2941 -8169.9558 -8169.9558 265.72792 265.72792 23372.693 23372.693 -1404.6322 -1404.6322 Loop time of 8.1052 on 1 procs for 1000 steps with 2000 atoms Performance: 10.660 ns/day, 2.251 hours/ns, 123.378 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8781 | 7.8781 | 7.8781 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057978 | 0.057978 | 0.057978 | 0.0 | 0.72 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15407 | 0.15407 | 0.15407 | 0.0 | 1.90 Other | | 0.01504 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276410 ave 276410 max 276410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276410 Ave neighs/atom = 138.205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.836115889436, Press = 0.00200207456860022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8101.2941 -8101.2941 -8169.9558 -8169.9558 265.72792 265.72792 23372.693 23372.693 -1404.6322 -1404.6322 177000 -8098.2914 -8098.2914 -8170.8608 -8170.8608 280.85087 280.85087 23364.884 23364.884 -787.77735 -787.77735 Loop time of 8.59095 on 1 procs for 1000 steps with 2000 atoms Performance: 10.057 ns/day, 2.386 hours/ns, 116.402 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3324 | 8.3324 | 8.3324 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060557 | 0.060557 | 0.060557 | 0.0 | 0.70 Output | 0.006824 | 0.006824 | 0.006824 | 0.0 | 0.08 Modify | 0.17641 | 0.17641 | 0.17641 | 0.0 | 2.05 Other | | 0.01477 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276776 ave 276776 max 276776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276776 Ave neighs/atom = 138.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.832905537919, Press = -0.160718350635848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8098.2914 -8098.2914 -8170.8608 -8170.8608 280.85087 280.85087 23364.884 23364.884 -787.77735 -787.77735 178000 -8100.7812 -8100.7812 -8170.7532 -8170.7532 270.79886 270.79886 23354.709 23354.709 -292.41998 -292.41998 Loop time of 8.56399 on 1 procs for 1000 steps with 2000 atoms Performance: 10.089 ns/day, 2.379 hours/ns, 116.768 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.356 | 8.356 | 8.356 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058703 | 0.058703 | 0.058703 | 0.0 | 0.69 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13462 | 0.13462 | 0.13462 | 0.0 | 1.57 Other | | 0.01466 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276666 ave 276666 max 276666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276666 Ave neighs/atom = 138.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.828182003128, Press = -0.103579939157565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8100.7812 -8100.7812 -8170.7532 -8170.7532 270.79886 270.79886 23354.709 23354.709 -292.41998 -292.41998 179000 -8097.7908 -8097.7908 -8170.7498 -8170.7498 282.35893 282.35893 23338.295 23338.295 1113.2953 1113.2953 Loop time of 7.92606 on 1 procs for 1000 steps with 2000 atoms Performance: 10.901 ns/day, 2.202 hours/ns, 126.166 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7386 | 7.7386 | 7.7386 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058426 | 0.058426 | 0.058426 | 0.0 | 0.74 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11433 | 0.11433 | 0.11433 | 0.0 | 1.44 Other | | 0.01464 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276782 ave 276782 max 276782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276782 Ave neighs/atom = 138.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.833476504748, Press = -0.201398174895903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8097.7908 -8097.7908 -8170.7498 -8170.7498 282.35893 282.35893 23338.295 23338.295 1113.2953 1113.2953 180000 -8098.8214 -8098.8214 -8170.9126 -8170.9126 279.00045 279.00045 23303.214 23303.214 3618.627 3618.627 Loop time of 7.09737 on 1 procs for 1000 steps with 2000 atoms Performance: 12.174 ns/day, 1.971 hours/ns, 140.897 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9277 | 6.9277 | 6.9277 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058959 | 0.058959 | 0.058959 | 0.0 | 0.83 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.095514 | 0.095514 | 0.095514 | 0.0 | 1.35 Other | | 0.0152 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276998 ave 276998 max 276998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276998 Ave neighs/atom = 138.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.854517619434, Press = 0.0985690242966853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8098.8214 -8098.8214 -8170.9126 -8170.9126 279.00045 279.00045 23303.214 23303.214 3618.627 3618.627 181000 -8097.8452 -8097.8452 -8168.1316 -8168.1316 272.01584 272.01584 23336.092 23336.092 1400.6746 1400.6746 Loop time of 8.17639 on 1 procs for 1000 steps with 2000 atoms Performance: 10.567 ns/day, 2.271 hours/ns, 122.303 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9285 | 7.9285 | 7.9285 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058215 | 0.058215 | 0.058215 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1748 | 0.1748 | 0.1748 | 0.0 | 2.14 Other | | 0.0148 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277590 ave 277590 max 277590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277590 Ave neighs/atom = 138.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.857762712176, Press = 0.264559155887619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8097.8452 -8097.8452 -8168.1316 -8168.1316 272.01584 272.01584 23336.092 23336.092 1400.6746 1400.6746 182000 -8101.9388 -8101.9388 -8170.1863 -8170.1863 264.12493 264.12493 23349.551 23349.551 277.02183 277.02183 Loop time of 8.63242 on 1 procs for 1000 steps with 2000 atoms Performance: 10.009 ns/day, 2.398 hours/ns, 115.842 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3859 | 8.3859 | 8.3859 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039363 | 0.039363 | 0.039363 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19212 | 0.19212 | 0.19212 | 0.0 | 2.23 Other | | 0.01506 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277476 ave 277476 max 277476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277476 Ave neighs/atom = 138.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.84869389853, Press = 0.0596881685893704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8101.9388 -8101.9388 -8170.1863 -8170.1863 264.12493 264.12493 23349.551 23349.551 277.02183 277.02183 183000 -8097.9282 -8097.9282 -8170.5966 -8170.5966 281.23405 281.23405 23338.634 23338.634 1076.3607 1076.3607 Loop time of 7.52319 on 1 procs for 1000 steps with 2000 atoms Performance: 11.484 ns/day, 2.090 hours/ns, 132.922 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3748 | 7.3748 | 7.3748 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039021 | 0.039021 | 0.039021 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.094713 | 0.094713 | 0.094713 | 0.0 | 1.26 Other | | 0.01459 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276970 ave 276970 max 276970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276970 Ave neighs/atom = 138.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.852696416983, Press = 0.264409714356779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8097.9282 -8097.9282 -8170.5966 -8170.5966 281.23405 281.23405 23338.634 23338.634 1076.3607 1076.3607 184000 -8102.3559 -8102.3559 -8174.1535 -8174.1535 277.86418 277.86418 23363.958 23363.958 -808.20195 -808.20195 Loop time of 8.67355 on 1 procs for 1000 steps with 2000 atoms Performance: 9.961 ns/day, 2.409 hours/ns, 115.293 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4619 | 8.4619 | 8.4619 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038776 | 0.038776 | 0.038776 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15723 | 0.15723 | 0.15723 | 0.0 | 1.81 Other | | 0.01565 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277212 ave 277212 max 277212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277212 Ave neighs/atom = 138.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.853101247957, Press = 0.352617219077087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8102.3559 -8102.3559 -8174.1535 -8174.1535 277.86418 277.86418 23363.958 23363.958 -808.20195 -808.20195 185000 -8098.4392 -8098.4392 -8167.6461 -8167.6461 267.83798 267.83798 23354.555 23354.555 -175.93769 -175.93769 Loop time of 9.072 on 1 procs for 1000 steps with 2000 atoms Performance: 9.524 ns/day, 2.520 hours/ns, 110.229 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8234 | 8.8234 | 8.8234 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078177 | 0.078177 | 0.078177 | 0.0 | 0.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15562 | 0.15562 | 0.15562 | 0.0 | 1.72 Other | | 0.0148 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276354 ave 276354 max 276354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276354 Ave neighs/atom = 138.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.847940409391, Press = 0.0942590896865916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8098.4392 -8098.4392 -8167.6461 -8167.6461 267.83798 267.83798 23354.555 23354.555 -175.93769 -175.93769 186000 -8100.6671 -8100.6671 -8172.7806 -8172.7806 279.08664 279.08664 23363.645 23363.645 -768.25639 -768.25639 Loop time of 8.29558 on 1 procs for 1000 steps with 2000 atoms Performance: 10.415 ns/day, 2.304 hours/ns, 120.546 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.099 | 8.099 | 8.099 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057816 | 0.057816 | 0.057816 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12383 | 0.12383 | 0.12383 | 0.0 | 1.49 Other | | 0.0149 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277240 ave 277240 max 277240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277240 Ave neighs/atom = 138.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.841318667889, Press = 0.122015732416852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8100.6671 -8100.6671 -8172.7806 -8172.7806 279.08664 279.08664 23363.645 23363.645 -768.25639 -768.25639 187000 -8099.9161 -8099.9161 -8170.0301 -8170.0301 271.34861 271.34861 23359.333 23359.333 -325.78006 -325.78006 Loop time of 7.23844 on 1 procs for 1000 steps with 2000 atoms Performance: 11.936 ns/day, 2.011 hours/ns, 138.151 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0907 | 7.0907 | 7.0907 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038854 | 0.038854 | 0.038854 | 0.0 | 0.54 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.094325 | 0.094325 | 0.094325 | 0.0 | 1.30 Other | | 0.01454 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276494 ave 276494 max 276494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276494 Ave neighs/atom = 138.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.856110276328, Press = -0.155357056572396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8099.9161 -8099.9161 -8170.0301 -8170.0301 271.34861 271.34861 23359.333 23359.333 -325.78006 -325.78006 188000 -8100.6973 -8100.6973 -8171.24 -8171.24 273.00745 273.00745 23315.696 23315.696 2574.3274 2574.3274 Loop time of 7.79142 on 1 procs for 1000 steps with 2000 atoms Performance: 11.089 ns/day, 2.164 hours/ns, 128.346 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6209 | 7.6209 | 7.6209 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038751 | 0.038751 | 0.038751 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11719 | 0.11719 | 0.11719 | 0.0 | 1.50 Other | | 0.0146 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276674 ave 276674 max 276674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276674 Ave neighs/atom = 138.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.86141426716, Press = 0.0141353552578882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8100.6973 -8100.6973 -8171.24 -8171.24 273.00745 273.00745 23315.696 23315.696 2574.3274 2574.3274 189000 -8094.3101 -8094.3101 -8165.7837 -8165.7837 276.61029 276.61029 23283.55 23283.55 5161.0071 5161.0071 Loop time of 8.25373 on 1 procs for 1000 steps with 2000 atoms Performance: 10.468 ns/day, 2.293 hours/ns, 121.157 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0491 | 8.0491 | 8.0491 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064873 | 0.064873 | 0.064873 | 0.0 | 0.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12272 | 0.12272 | 0.12272 | 0.0 | 1.49 Other | | 0.01699 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277248 ave 277248 max 277248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277248 Ave neighs/atom = 138.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.874022247894, Press = 0.619031665826736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8094.3101 -8094.3101 -8165.7837 -8165.7837 276.61029 276.61029 23283.55 23283.55 5161.0071 5161.0071 190000 -8100.3192 -8100.3192 -8170.2089 -8170.2089 270.48068 270.48068 23329.581 23329.581 1674.9492 1674.9492 Loop time of 8.46794 on 1 procs for 1000 steps with 2000 atoms Performance: 10.203 ns/day, 2.352 hours/ns, 118.092 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2714 | 8.2714 | 8.2714 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041605 | 0.041605 | 0.041605 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11915 | 0.11915 | 0.11915 | 0.0 | 1.41 Other | | 0.03577 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277996 ave 277996 max 277996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277996 Ave neighs/atom = 138.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.882865549289, Press = 0.33528673224273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8100.3192 -8100.3192 -8170.2089 -8170.2089 270.48068 270.48068 23329.581 23329.581 1674.9492 1674.9492 191000 -8097.897 -8097.897 -8169.2454 -8169.2454 276.12594 276.12594 23353.464 23353.464 279.84221 279.84221 Loop time of 8.66853 on 1 procs for 1000 steps with 2000 atoms Performance: 9.967 ns/day, 2.408 hours/ns, 115.360 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4331 | 8.4331 | 8.4331 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 1.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11819 | 0.11819 | 0.11819 | 0.0 | 1.36 Other | | 0.01657 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277068 ave 277068 max 277068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277068 Ave neighs/atom = 138.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.89356581915, Press = 0.331512823154541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8097.897 -8097.897 -8169.2454 -8169.2454 276.12594 276.12594 23353.464 23353.464 279.84221 279.84221 192000 -8099.4583 -8099.4583 -8169.3011 -8169.3011 270.29907 270.29907 23361.33 23361.33 -506.30446 -506.30446 Loop time of 9.95959 on 1 procs for 1000 steps with 2000 atoms Performance: 8.675 ns/day, 2.767 hours/ns, 100.406 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6711 | 9.6711 | 9.6711 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10565 | 0.10565 | 0.10565 | 0.0 | 1.06 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.13749 | 0.13749 | 0.13749 | 0.0 | 1.38 Other | | 0.04535 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277030 ave 277030 max 277030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277030 Ave neighs/atom = 138.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.898457121769, Press = 0.244494140395124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8099.4583 -8099.4583 -8169.3011 -8169.3011 270.29907 270.29907 23361.33 23361.33 -506.30446 -506.30446 193000 -8100.4307 -8100.4307 -8169.7238 -8169.7238 268.17149 268.17149 23374.183 23374.183 -1466.0734 -1466.0734 Loop time of 8.61809 on 1 procs for 1000 steps with 2000 atoms Performance: 10.025 ns/day, 2.394 hours/ns, 116.035 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4043 | 8.4043 | 8.4043 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060262 | 0.060262 | 0.060262 | 0.0 | 0.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.098024 | 0.098024 | 0.098024 | 0.0 | 1.14 Other | | 0.05552 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277054 ave 277054 max 277054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277054 Ave neighs/atom = 138.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.915467459771, Press = 0.04163758339413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8100.4307 -8100.4307 -8169.7238 -8169.7238 268.17149 268.17149 23374.183 23374.183 -1466.0734 -1466.0734 194000 -8099.7936 -8099.7936 -8170.0151 -8170.0151 271.76418 271.76418 23395.598 23395.598 -2808.9103 -2808.9103 Loop time of 8.5303 on 1 procs for 1000 steps with 2000 atoms Performance: 10.129 ns/day, 2.370 hours/ns, 117.229 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3557 | 8.3557 | 8.3557 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041402 | 0.041402 | 0.041402 | 0.0 | 0.49 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11721 | 0.11721 | 0.11721 | 0.0 | 1.37 Other | | 0.01599 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276772 ave 276772 max 276772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276772 Ave neighs/atom = 138.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.92280287065, Press = -0.272240269916684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8099.7936 -8099.7936 -8170.0151 -8170.0151 271.76418 271.76418 23395.598 23395.598 -2808.9103 -2808.9103 195000 -8101.1844 -8101.1844 -8170.9379 -8170.9379 269.95304 269.95304 23356.969 23356.969 -617.11857 -617.11857 Loop time of 7.49327 on 1 procs for 1000 steps with 2000 atoms Performance: 11.530 ns/day, 2.081 hours/ns, 133.453 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2809 | 7.2809 | 7.2809 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060118 | 0.060118 | 0.060118 | 0.0 | 0.80 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13655 | 0.13655 | 0.13655 | 0.0 | 1.82 Other | | 0.01569 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276606 ave 276606 max 276606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276606 Ave neighs/atom = 138.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.933536649138, Press = -0.29920676314834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8101.1844 -8101.1844 -8170.9379 -8170.9379 269.95304 269.95304 23356.969 23356.969 -617.11857 -617.11857 196000 -8098.1697 -8098.1697 -8168.9807 -8168.9807 274.04556 274.04556 23333.299 23333.299 1396.0772 1396.0772 Loop time of 7.58267 on 1 procs for 1000 steps with 2000 atoms Performance: 11.394 ns/day, 2.106 hours/ns, 131.880 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3719 | 7.3719 | 7.3719 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07188 | 0.07188 | 0.07188 | 0.0 | 0.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10346 | 0.10346 | 0.10346 | 0.0 | 1.36 Other | | 0.03536 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276988 ave 276988 max 276988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276988 Ave neighs/atom = 138.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.936013074978, Press = -0.0556911956568528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8098.1697 -8098.1697 -8168.9807 -8168.9807 274.04556 274.04556 23333.299 23333.299 1396.0772 1396.0772 197000 -8099.2954 -8099.2954 -8171.291 -8171.291 278.6303 278.6303 23327.008 23327.008 1807.4048 1807.4048 Loop time of 7.49004 on 1 procs for 1000 steps with 2000 atoms Performance: 11.535 ns/day, 2.081 hours/ns, 133.511 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3103 | 7.3103 | 7.3103 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061864 | 0.061864 | 0.061864 | 0.0 | 0.83 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10268 | 0.10268 | 0.10268 | 0.0 | 1.37 Other | | 0.0152 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277338 ave 277338 max 277338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277338 Ave neighs/atom = 138.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23353.3093328181 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0