# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.1438429802656245*${_u_distance} variable latticeconst_converted equal 6.1438429802656245*1 lattice fcc ${latticeconst_converted} lattice fcc 6.14384298026562 Lattice spacing in x,y,z = 6.14384 6.14384 6.14384 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.4384 61.4384 61.4384) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000437975 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Xe__MO_849320763277_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Xe mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 231910.452548941 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(1*1*${_u_distance}) variable V0_metal equal 231910.452548941/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 231910.452548941*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 231910.452548941 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_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 = 17.9 ghost atom cutoff = 17.9 binsize = 8.95, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.433 | 9.433 | 9.433 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -524.70373 -524.70373 -665.89806 -665.89806 273.15 273.15 231910.45 231910.45 650.30367 650.30367 1000 -356.00494 -356.00494 -488.90739 -488.90739 257.1088 257.1088 286128.85 286128.85 502.94093 502.94093 Loop time of 70.196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.499 hours/ns, 14.246 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 | 68.934 | 68.934 | 68.934 | 0.0 | 98.20 Neigh | 0.76089 | 0.76089 | 0.76089 | 0.0 | 1.08 Comm | 0.1108 | 0.1108 | 0.1108 | 0.0 | 0.16 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.36856 | 0.36856 | 0.36856 | 0.0 | 0.53 Other | | 0.02176 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10896 ave 10896 max 10896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.35448e+06 ave 1.35448e+06 max 1.35448e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1354480 Ave neighs/atom = 338.62 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -356.00494 -356.00494 -488.90739 -488.90739 257.1088 257.1088 286128.85 286128.85 502.94093 502.94093 2000 -259.80056 -259.80056 -399.12195 -399.12195 269.52668 269.52668 339771.92 339771.92 178.72804 178.72804 Loop time of 56.7011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.750 hours/ns, 17.636 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.403 | 55.403 | 55.403 | 0.0 | 97.71 Neigh | 0.78639 | 0.78639 | 0.78639 | 0.0 | 1.39 Comm | 0.12669 | 0.12669 | 0.12669 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32364 | 0.32364 | 0.32364 | 0.0 | 0.57 Other | | 0.06178 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10147 ave 10147 max 10147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.14057e+06 ave 1.14057e+06 max 1.14057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1140574 Ave neighs/atom = 285.144 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -259.80056 -259.80056 -399.12195 -399.12195 269.52668 269.52668 339771.92 339771.92 178.72804 178.72804 3000 -214.25026 -214.25026 -357.30308 -357.30308 276.74536 276.74536 377436.6 377436.6 74.444787 74.444787 Loop time of 49.4178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.727 hours/ns, 20.236 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.362 | 48.362 | 48.362 | 0.0 | 97.86 Neigh | 0.46331 | 0.46331 | 0.46331 | 0.0 | 0.94 Comm | 0.18376 | 0.18376 | 0.18376 | 0.0 | 0.37 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.35775 | 0.35775 | 0.35775 | 0.0 | 0.72 Other | | 0.05075 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9549 ave 9549 max 9549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.02632e+06 ave 1.02632e+06 max 1.02632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1026324 Ave neighs/atom = 256.581 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -214.25026 -214.25026 -357.30308 -357.30308 276.74536 276.74536 377436.6 377436.6 74.444787 74.444787 4000 -193.88515 -193.88515 -333.63995 -333.63995 270.36514 270.36514 401717.87 401717.87 41.044015 41.044015 Loop time of 42.1731 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.715 hours/ns, 23.712 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.312 | 41.312 | 41.312 | 0.0 | 97.96 Neigh | 0.31008 | 0.31008 | 0.31008 | 0.0 | 0.74 Comm | 0.16041 | 0.16041 | 0.16041 | 0.0 | 0.38 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.34911 | 0.34911 | 0.34911 | 0.0 | 0.83 Other | | 0.04102 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9300 ave 9300 max 9300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 958320 ave 958320 max 958320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 958320 Ave neighs/atom = 239.58 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -193.88515 -193.88515 -333.63995 -333.63995 270.36514 270.36514 401717.87 401717.87 41.044015 41.044015 5000 -177.34894 -177.34894 -318.6585 -318.6585 273.37293 273.37293 420463.22 420463.22 27.461517 27.461517 Loop time of 41.1502 on 1 procs for 1000 steps with 4000 atoms Performance: 2.100 ns/day, 11.431 hours/ns, 24.301 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.281 | 40.281 | 40.281 | 0.0 | 97.89 Neigh | 0.41771 | 0.41771 | 0.41771 | 0.0 | 1.02 Comm | 0.059623 | 0.059623 | 0.059623 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35035 | 0.35035 | 0.35035 | 0.0 | 0.85 Other | | 0.04122 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9120 ave 9120 max 9120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917010 ave 917010 max 917010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917010 Ave neighs/atom = 229.252 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.384971365939, Press = 22.4713812708031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -177.34894 -177.34894 -318.6585 -318.6585 273.37293 273.37293 420463.22 420463.22 27.461517 27.461517 6000 -170.63111 -170.63111 -312.33379 -312.33379 274.13345 274.13345 430757.07 430757.07 -2.7056172 -2.7056172 Loop time of 39.9252 on 1 procs for 1000 steps with 4000 atoms Performance: 2.164 ns/day, 11.090 hours/ns, 25.047 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.945 | 38.945 | 38.945 | 0.0 | 97.55 Neigh | 0.32919 | 0.32919 | 0.32919 | 0.0 | 0.82 Comm | 0.21252 | 0.21252 | 0.21252 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41724 | 0.41724 | 0.41724 | 0.0 | 1.05 Other | | 0.02111 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9072 ave 9072 max 9072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893160 ave 893160 max 893160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893160 Ave neighs/atom = 223.29 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.301570162218, Press = 10.916075849057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -170.63111 -170.63111 -312.33379 -312.33379 274.13345 274.13345 430757.07 430757.07 -2.7056172 -2.7056172 7000 -163.02664 -163.02664 -304.34458 -304.34458 273.38915 273.38915 441818.48 441818.48 -25.26162 -25.26162 Loop time of 36.0345 on 1 procs for 1000 steps with 4000 atoms Performance: 2.398 ns/day, 10.010 hours/ns, 27.751 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.444 | 35.444 | 35.444 | 0.0 | 98.36 Neigh | 0.25037 | 0.25037 | 0.25037 | 0.0 | 0.69 Comm | 0.077996 | 0.077996 | 0.077996 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22149 | 0.22149 | 0.22149 | 0.0 | 0.61 Other | | 0.04102 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8939 ave 8939 max 8939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 868530 ave 868530 max 868530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868530 Ave neighs/atom = 217.132 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.37498850258, Press = 9.04252098079367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -163.02664 -163.02664 -304.34458 -304.34458 273.38915 273.38915 441818.48 441818.48 -25.26162 -25.26162 8000 -158.60222 -158.60222 -299.38561 -299.38561 272.35502 272.35502 448857.64 448857.64 7.6118653 7.6118653 Loop time of 35.4076 on 1 procs for 1000 steps with 4000 atoms Performance: 2.440 ns/day, 9.835 hours/ns, 28.243 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.607 | 34.607 | 34.607 | 0.0 | 97.74 Neigh | 0.28018 | 0.28018 | 0.28018 | 0.0 | 0.79 Comm | 0.097246 | 0.097246 | 0.097246 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38206 | 0.38206 | 0.38206 | 0.0 | 1.08 Other | | 0.04095 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8854 ave 8854 max 8854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854810 ave 854810 max 854810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854810 Ave neighs/atom = 213.702 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.171201202626, Press = 8.86150768852465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -158.60222 -158.60222 -299.38561 -299.38561 272.35502 272.35502 448857.64 448857.64 7.6118653 7.6118653 9000 -149.83488 -149.83488 -291.09274 -291.09274 273.27292 273.27292 460638.8 460638.8 23.817856 23.817856 Loop time of 34.6839 on 1 procs for 1000 steps with 4000 atoms Performance: 2.491 ns/day, 9.634 hours/ns, 28.832 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.935 | 33.935 | 33.935 | 0.0 | 97.84 Neigh | 0.29828 | 0.29828 | 0.29828 | 0.0 | 0.86 Comm | 0.12733 | 0.12733 | 0.12733 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30188 | 0.30188 | 0.30188 | 0.0 | 0.87 Other | | 0.02145 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8775 ave 8775 max 8775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 833296 ave 833296 max 833296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 833296 Ave neighs/atom = 208.324 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.105191862014, Press = 8.17879567904122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -149.83488 -149.83488 -291.09274 -291.09274 273.27292 273.27292 460638.8 460638.8 23.817856 23.817856 10000 -145.11212 -145.11212 -285.82564 -285.82564 272.21983 272.21983 472945.47 472945.47 18.359587 18.359587 Loop time of 33.7041 on 1 procs for 1000 steps with 4000 atoms Performance: 2.563 ns/day, 9.362 hours/ns, 29.670 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.871 | 32.871 | 32.871 | 0.0 | 97.53 Neigh | 0.25463 | 0.25463 | 0.25463 | 0.0 | 0.76 Comm | 0.077031 | 0.077031 | 0.077031 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.46039 | 0.46039 | 0.46039 | 0.0 | 1.37 Other | | 0.04071 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 811602 ave 811602 max 811602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811602 Ave neighs/atom = 202.9 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.138918422309, Press = 7.65388806384482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -145.11212 -145.11212 -285.82564 -285.82564 272.21983 272.21983 472945.47 472945.47 18.359587 18.359587 11000 -139.25031 -139.25031 -276.95169 -276.95169 266.39267 266.39267 487825.62 487825.62 -2.2803731 -2.2803731 Loop time of 32.941 on 1 procs for 1000 steps with 4000 atoms Performance: 2.623 ns/day, 9.150 hours/ns, 30.357 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.227 | 32.227 | 32.227 | 0.0 | 97.83 Neigh | 0.25685 | 0.25685 | 0.25685 | 0.0 | 0.78 Comm | 0.1156 | 0.1156 | 0.1156 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30106 | 0.30106 | 0.30106 | 0.0 | 0.91 Other | | 0.04083 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8592 ave 8592 max 8592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789640 ave 789640 max 789640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789640 Ave neighs/atom = 197.41 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.128432588262, Press = 8.16891273377682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -139.25031 -139.25031 -276.95169 -276.95169 266.39267 266.39267 487825.62 487825.62 -2.2803731 -2.2803731 12000 -131.86331 -131.86331 -273.41578 -273.41578 273.84287 273.84287 496470.1 496470.1 -13.567975 -13.567975 Loop time of 32.3516 on 1 procs for 1000 steps with 4000 atoms Performance: 2.671 ns/day, 8.987 hours/ns, 30.910 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.484 | 31.484 | 31.484 | 0.0 | 97.32 Neigh | 0.28692 | 0.28692 | 0.28692 | 0.0 | 0.89 Comm | 0.096277 | 0.096277 | 0.096277 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38296 | 0.38296 | 0.38296 | 0.0 | 1.18 Other | | 0.101 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8524 ave 8524 max 8524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 774148 ave 774148 max 774148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774148 Ave neighs/atom = 193.537 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.115868338723, Press = 7.16985473034726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -131.86331 -131.86331 -273.41578 -273.41578 273.84287 273.84287 496470.1 496470.1 -13.567975 -13.567975 13000 -124.27666 -124.27666 -266.17353 -266.17353 274.50912 274.50912 506546.92 506546.92 2.1954405 2.1954405 Loop time of 32.2331 on 1 procs for 1000 steps with 4000 atoms Performance: 2.680 ns/day, 8.954 hours/ns, 31.024 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.508 | 31.508 | 31.508 | 0.0 | 97.75 Neigh | 0.31793 | 0.31793 | 0.31793 | 0.0 | 0.99 Comm | 0.12583 | 0.12583 | 0.12583 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24091 | 0.24091 | 0.24091 | 0.0 | 0.75 Other | | 0.04055 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 760362 ave 760362 max 760362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760362 Ave neighs/atom = 190.09 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.109272537566, Press = 7.13657658116721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -124.27666 -124.27666 -266.17353 -266.17353 274.50912 274.50912 506546.92 506546.92 2.1954405 2.1954405 14000 -124.78527 -124.78527 -265.04394 -265.04394 271.33991 271.33991 510162.79 510162.79 0.81978621 0.81978621 Loop time of 31.1349 on 1 procs for 1000 steps with 4000 atoms Performance: 2.775 ns/day, 8.649 hours/ns, 32.118 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.439 | 30.439 | 30.439 | 0.0 | 97.77 Neigh | 0.24064 | 0.24064 | 0.24064 | 0.0 | 0.77 Comm | 0.075082 | 0.075082 | 0.075082 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29956 | 0.29956 | 0.29956 | 0.0 | 0.96 Other | | 0.08044 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752872 ave 752872 max 752872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752872 Ave neighs/atom = 188.218 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.223770598758, Press = 6.09507773961831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -124.78527 -124.78527 -265.04394 -265.04394 271.33991 271.33991 510162.79 510162.79 0.81978621 0.81978621 15000 -119.67579 -119.67579 -263.33346 -263.33346 277.9155 277.9155 515063.24 515063.24 14.131136 14.131136 Loop time of 33.8132 on 1 procs for 1000 steps with 4000 atoms Performance: 2.555 ns/day, 9.393 hours/ns, 29.574 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.918 | 32.918 | 32.918 | 0.0 | 97.35 Neigh | 0.31756 | 0.31756 | 0.31756 | 0.0 | 0.94 Comm | 0.23576 | 0.23576 | 0.23576 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32109 | 0.32109 | 0.32109 | 0.0 | 0.95 Other | | 0.02057 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 747052 ave 747052 max 747052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747052 Ave neighs/atom = 186.763 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.128254355867, Press = 5.9497310684336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -119.67579 -119.67579 -263.33346 -263.33346 277.9155 277.9155 515063.24 515063.24 14.131136 14.131136 16000 -117.47872 -117.47872 -257.6668 -257.6668 271.20336 271.20336 527888.34 527888.34 -10.731793 -10.731793 Loop time of 35.7306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.418 ns/day, 9.925 hours/ns, 27.987 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.938 | 34.938 | 34.938 | 0.0 | 97.78 Neigh | 0.29229 | 0.29229 | 0.29229 | 0.0 | 0.82 Comm | 0.055894 | 0.055894 | 0.055894 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40318 | 0.40318 | 0.40318 | 0.0 | 1.13 Other | | 0.04086 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8340 ave 8340 max 8340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733148 ave 733148 max 733148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733148 Ave neighs/atom = 183.287 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.136180046152, Press = 5.83080401908203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -117.47872 -117.47872 -257.6668 -257.6668 271.20336 271.20336 527888.34 527888.34 -10.731793 -10.731793 17000 -111.94981 -111.94981 -254.19308 -254.19308 275.17926 275.17926 536769.71 536769.71 -1.6674297 -1.6674297 Loop time of 32.5336 on 1 procs for 1000 steps with 4000 atoms Performance: 2.656 ns/day, 9.037 hours/ns, 30.737 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.768 | 31.768 | 31.768 | 0.0 | 97.65 Neigh | 0.23352 | 0.23352 | 0.23352 | 0.0 | 0.72 Comm | 0.13601 | 0.13601 | 0.13601 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3549 | 0.3549 | 0.3549 | 0.0 | 1.09 Other | | 0.0408 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8262 ave 8262 max 8262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 720132 ave 720132 max 720132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720132 Ave neighs/atom = 180.033 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.155658132199, Press = 5.35151268172872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -111.94981 -111.94981 -254.19308 -254.19308 275.17926 275.17926 536769.71 536769.71 -1.6674297 -1.6674297 18000 -116.04214 -116.04214 -255.22077 -255.22077 269.25049 269.25049 537279.17 537279.17 -21.66657 -21.66657 Loop time of 32.6212 on 1 procs for 1000 steps with 4000 atoms Performance: 2.649 ns/day, 9.061 hours/ns, 30.655 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.867 | 31.867 | 31.867 | 0.0 | 97.69 Neigh | 0.2529 | 0.2529 | 0.2529 | 0.0 | 0.78 Comm | 0.15593 | 0.15593 | 0.15593 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32422 | 0.32422 | 0.32422 | 0.0 | 0.99 Other | | 0.02078 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8255 ave 8255 max 8255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716358 ave 716358 max 716358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716358 Ave neighs/atom = 179.089 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.198094685426, Press = 4.53498556004515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -116.04214 -116.04214 -255.22077 -255.22077 269.25049 269.25049 537279.17 537279.17 -21.66657 -21.66657 19000 -108.3416 -108.3416 -250.85909 -250.85909 275.70976 275.70976 542088.47 542088.47 25.079362 25.079362 Loop time of 33.8196 on 1 procs for 1000 steps with 4000 atoms Performance: 2.555 ns/day, 9.394 hours/ns, 29.569 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.004 | 33.004 | 33.004 | 0.0 | 97.59 Neigh | 0.29596 | 0.29596 | 0.29596 | 0.0 | 0.88 Comm | 0.19573 | 0.19573 | 0.19573 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28309 | 0.28309 | 0.28309 | 0.0 | 0.84 Other | | 0.04053 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8250 ave 8250 max 8250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 712382 ave 712382 max 712382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712382 Ave neighs/atom = 178.095 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.213038370652, Press = 4.69929400507139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -108.3416 -108.3416 -250.85909 -250.85909 275.70976 275.70976 542088.47 542088.47 25.079362 25.079362 20000 -104.41918 -104.41918 -245.38529 -245.38529 272.70851 272.70851 556507.1 556507.1 20.096563 20.096563 Loop time of 33.08 on 1 procs for 1000 steps with 4000 atoms Performance: 2.612 ns/day, 9.189 hours/ns, 30.230 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.257 | 32.257 | 32.257 | 0.0 | 97.51 Neigh | 0.25287 | 0.25287 | 0.25287 | 0.0 | 0.76 Comm | 0.14607 | 0.14607 | 0.14607 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40344 | 0.40344 | 0.40344 | 0.0 | 1.22 Other | | 0.02075 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149 ave 8149 max 8149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699422 ave 699422 max 699422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699422 Ave neighs/atom = 174.856 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.205342689363, Press = 4.78925348403722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -104.41918 -104.41918 -245.38529 -245.38529 272.70851 272.70851 556507.1 556507.1 20.096563 20.096563 21000 -96.262837 -96.262837 -239.84051 -239.84051 277.76074 277.76074 574563.86 574563.86 -7.9101791 -7.9101791 Loop time of 28.6454 on 1 procs for 1000 steps with 4000 atoms Performance: 3.016 ns/day, 7.957 hours/ns, 34.910 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.927 | 27.927 | 27.927 | 0.0 | 97.49 Neigh | 0.20642 | 0.20642 | 0.20642 | 0.0 | 0.72 Comm | 0.087769 | 0.087769 | 0.087769 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38274 | 0.38274 | 0.38274 | 0.0 | 1.34 Other | | 0.04137 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8024 ave 8024 max 8024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 675028 ave 675028 max 675028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675028 Ave neighs/atom = 168.757 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.189483787087, Press = 4.53135606301703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -96.262837 -96.262837 -239.84051 -239.84051 277.76074 277.76074 574563.86 574563.86 -7.9101791 -7.9101791 22000 -99.76877 -99.76877 -239.87177 -239.87177 271.03876 271.03876 577038.16 577038.16 -2.220847 -2.220847 Loop time of 29.7049 on 1 procs for 1000 steps with 4000 atoms Performance: 2.909 ns/day, 8.251 hours/ns, 33.664 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.926 | 28.926 | 28.926 | 0.0 | 97.38 Neigh | 0.20265 | 0.20265 | 0.20265 | 0.0 | 0.68 Comm | 0.15438 | 0.15438 | 0.15438 | 0.0 | 0.52 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.38095 | 0.38095 | 0.38095 | 0.0 | 1.28 Other | | 0.04106 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671414 ave 671414 max 671414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671414 Ave neighs/atom = 167.853 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.177581807045, Press = 4.18489217709037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -99.76877 -99.76877 -239.87177 -239.87177 271.03876 271.03876 577038.16 577038.16 -2.220847 -2.220847 23000 -97.706836 -97.706836 -235.68348 -235.68348 266.92518 266.92518 591289.51 591289.51 -8.5079493 -8.5079493 Loop time of 28.9927 on 1 procs for 1000 steps with 4000 atoms Performance: 2.980 ns/day, 8.054 hours/ns, 34.491 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.316 | 28.316 | 28.316 | 0.0 | 97.67 Neigh | 0.23657 | 0.23657 | 0.23657 | 0.0 | 0.82 Comm | 0.084006 | 0.084006 | 0.084006 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29516 | 0.29516 | 0.29516 | 0.0 | 1.02 Other | | 0.06068 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7901 ave 7901 max 7901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 653344 ave 653344 max 653344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 653344 Ave neighs/atom = 163.336 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.106296420316, Press = 4.02885117128729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -97.706836 -97.706836 -235.68348 -235.68348 266.92518 266.92518 591289.51 591289.51 -8.5079493 -8.5079493 24000 -92.397704 -92.397704 -235.19283 -235.19283 276.24686 276.24686 596730.08 596730.08 -4.4018394 -4.4018394 Loop time of 28.2863 on 1 procs for 1000 steps with 4000 atoms Performance: 3.054 ns/day, 7.857 hours/ns, 35.353 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.42 | 27.42 | 27.42 | 0.0 | 96.94 Neigh | 0.27428 | 0.27428 | 0.27428 | 0.0 | 0.97 Comm | 0.092942 | 0.092942 | 0.092942 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45786 | 0.45786 | 0.45786 | 0.0 | 1.62 Other | | 0.04077 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7842 ave 7842 max 7842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 649626 ave 649626 max 649626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649626 Ave neighs/atom = 162.406 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.093070949475, Press = 4.09700136932058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -92.397704 -92.397704 -235.19283 -235.19283 276.24686 276.24686 596730.08 596730.08 -4.4018394 -4.4018394 25000 -92.99169 -92.99169 -232.01104 -232.01104 268.94237 268.94237 603264.9 603264.9 6.6603388 6.6603388 Loop time of 28.5718 on 1 procs for 1000 steps with 4000 atoms Performance: 3.024 ns/day, 7.937 hours/ns, 35.000 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.81 | 27.81 | 27.81 | 0.0 | 97.34 Neigh | 0.19348 | 0.19348 | 0.19348 | 0.0 | 0.68 Comm | 0.113 | 0.113 | 0.113 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37394 | 0.37394 | 0.37394 | 0.0 | 1.31 Other | | 0.08095 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7857 ave 7857 max 7857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 643302 ave 643302 max 643302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 643302 Ave neighs/atom = 160.826 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.119434725373, Press = 3.97851429296362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -92.99169 -92.99169 -232.01104 -232.01104 268.94237 268.94237 603264.9 603264.9 6.6603388 6.6603388 26000 -83.91599 -83.91599 -226.83257 -226.83257 276.48182 276.48182 619004.08 619004.08 -1.3524351 -1.3524351 Loop time of 29.495 on 1 procs for 1000 steps with 4000 atoms Performance: 2.929 ns/day, 8.193 hours/ns, 33.904 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.619 | 28.619 | 28.619 | 0.0 | 97.03 Neigh | 0.29287 | 0.29287 | 0.29287 | 0.0 | 0.99 Comm | 0.12455 | 0.12455 | 0.12455 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4074 | 0.4074 | 0.4074 | 0.0 | 1.38 Other | | 0.05103 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7749 ave 7749 max 7749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 628162 ave 628162 max 628162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628162 Ave neighs/atom = 157.041 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.086512532386, Press = 3.7772532033599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -83.91599 -83.91599 -226.83257 -226.83257 276.48182 276.48182 619004.08 619004.08 -1.3524351 -1.3524351 27000 -82.013502 -82.013502 -223.25667 -223.25667 273.24449 273.24449 632637.05 632637.05 11.010846 11.010846 Loop time of 28.8136 on 1 procs for 1000 steps with 4000 atoms Performance: 2.999 ns/day, 8.004 hours/ns, 34.706 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.135 | 28.135 | 28.135 | 0.0 | 97.64 Neigh | 0.20872 | 0.20872 | 0.20872 | 0.0 | 0.72 Comm | 0.074025 | 0.074025 | 0.074025 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35559 | 0.35559 | 0.35559 | 0.0 | 1.23 Other | | 0.0407 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7717 ave 7717 max 7717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619390 ave 619390 max 619390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619390 Ave neighs/atom = 154.847 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.122810671597, Press = 3.87606309424819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -82.013502 -82.013502 -223.25667 -223.25667 273.24449 273.24449 632637.05 632637.05 11.010846 11.010846 28000 -74.458844 -74.458844 -214.77723 -214.77723 271.45544 271.45544 661333.94 661333.94 5.3157206 5.3157206 Loop time of 27.4147 on 1 procs for 1000 steps with 4000 atoms Performance: 3.152 ns/day, 7.615 hours/ns, 36.477 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.553 | 26.553 | 26.553 | 0.0 | 96.86 Neigh | 0.27591 | 0.27591 | 0.27591 | 0.0 | 1.01 Comm | 0.13477 | 0.13477 | 0.13477 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41021 | 0.41021 | 0.41021 | 0.0 | 1.50 Other | | 0.04093 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7581 ave 7581 max 7581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590986 ave 590986 max 590986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590986 Ave neighs/atom = 147.746 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.132511029978, Press = 3.91428032324655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -74.458844 -74.458844 -214.77723 -214.77723 271.45544 271.45544 661333.94 661333.94 5.3157206 5.3157206 29000 -60.538906 -60.538906 -204.55538 -204.55538 278.60964 278.60964 696195.28 696195.28 21.097487 21.097487 Loop time of 24.5279 on 1 procs for 1000 steps with 4000 atoms Performance: 3.523 ns/day, 6.813 hours/ns, 40.770 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.779 | 23.779 | 23.779 | 0.0 | 96.95 Neigh | 0.26182 | 0.26182 | 0.26182 | 0.0 | 1.07 Comm | 0.13096 | 0.13096 | 0.13096 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33571 | 0.33571 | 0.33571 | 0.0 | 1.37 Other | | 0.02051 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7449 ave 7449 max 7449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564786 ave 564786 max 564786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564786 Ave neighs/atom = 141.196 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.191613167712, Press = 4.39850753800945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.441 | 9.441 | 9.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -60.538906 -60.538906 -204.55538 -204.55538 278.60964 278.60964 696195.28 696195.28 21.097487 21.097487 30000 -62.001668 -62.001668 -198.8677 -198.8677 264.77662 264.77662 727969.24 727969.24 4.4521999 4.4521999 Loop time of 23.8959 on 1 procs for 1000 steps with 4000 atoms Performance: 3.616 ns/day, 6.638 hours/ns, 41.848 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.197 | 23.197 | 23.197 | 0.0 | 97.08 Neigh | 0.26454 | 0.26454 | 0.26454 | 0.0 | 1.11 Comm | 0.089728 | 0.089728 | 0.089728 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32414 | 0.32414 | 0.32414 | 0.0 | 1.36 Other | | 0.02022 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540028 ave 540028 max 540028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540028 Ave neighs/atom = 135.007 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.202654715205, Press = 4.67824175928366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.444 | 9.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -62.001668 -62.001668 -198.8677 -198.8677 264.77662 264.77662 727969.24 727969.24 4.4521999 4.4521999 31000 -49.018365 -49.018365 -190.35938 -190.35938 273.43378 273.43378 766152.83 766152.83 27.518687 27.518687 Loop time of 21.5005 on 1 procs for 1000 steps with 4000 atoms Performance: 4.019 ns/day, 5.972 hours/ns, 46.511 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.822 | 20.822 | 20.822 | 0.0 | 96.85 Neigh | 0.17412 | 0.17412 | 0.17412 | 0.0 | 0.81 Comm | 0.11579 | 0.11579 | 0.11579 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34801 | 0.34801 | 0.34801 | 0.0 | 1.62 Other | | 0.04037 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516926 ave 516926 max 516926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516926 Ave neighs/atom = 129.232 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.146285496327, Press = 5.10658087023027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.444 | 9.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -49.018365 -49.018365 -190.35938 -190.35938 273.43378 273.43378 766152.83 766152.83 27.518687 27.518687 32000 -40.640792 -40.640792 -182.77996 -182.77996 274.97786 274.97786 807705.05 807705.05 18.362634 18.362634 Loop time of 21.7481 on 1 procs for 1000 steps with 4000 atoms Performance: 3.973 ns/day, 6.041 hours/ns, 45.981 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.122 | 21.122 | 21.122 | 0.0 | 97.12 Neigh | 0.22102 | 0.22102 | 0.22102 | 0.0 | 1.02 Comm | 0.088105 | 0.088105 | 0.088105 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23723 | 0.23723 | 0.23723 | 0.0 | 1.09 Other | | 0.08008 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 490952 ave 490952 max 490952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490952 Ave neighs/atom = 122.738 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.114639109614, Press = 5.43576228252894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.444 | 9.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -40.640792 -40.640792 -182.77996 -182.77996 274.97786 274.97786 807705.05 807705.05 18.362634 18.362634 33000 -34.254187 -34.254187 -174.23157 -174.23157 270.79574 270.79574 864080.98 864080.98 25.791112 25.791112 Loop time of 19.503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.430 ns/day, 5.418 hours/ns, 51.274 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.832 | 18.832 | 18.832 | 0.0 | 96.56 Neigh | 0.14399 | 0.14399 | 0.14399 | 0.0 | 0.74 Comm | 0.12393 | 0.12393 | 0.12393 | 0.0 | 0.64 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34326 | 0.34326 | 0.34326 | 0.0 | 1.76 Other | | 0.06024 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6765 ave 6765 max 6765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462440 ave 462440 max 462440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462440 Ave neighs/atom = 115.61 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.106153619692, Press = 6.01147283205493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.444 | 9.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -34.254187 -34.254187 -174.23157 -174.23157 270.79574 270.79574 864080.98 864080.98 25.791112 25.791112 34000 -22.698741 -22.698741 -164.27213 -164.27213 273.88331 273.88331 934771.89 934771.89 14.476612 14.476612 Loop time of 19.2842 on 1 procs for 1000 steps with 4000 atoms Performance: 4.480 ns/day, 5.357 hours/ns, 51.856 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.636 | 18.636 | 18.636 | 0.0 | 96.64 Neigh | 0.21673 | 0.21673 | 0.21673 | 0.0 | 1.12 Comm | 0.10685 | 0.10685 | 0.10685 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26473 | 0.26473 | 0.26473 | 0.0 | 1.37 Other | | 0.05998 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6547 ave 6547 max 6547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428026 ave 428026 max 428026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428026 Ave neighs/atom = 107.007 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.102605360218, Press = 6.65088707467741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.444 | 9.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22.698741 -22.698741 -164.27213 -164.27213 273.88331 273.88331 934771.89 934771.89 14.476612 14.476612 35000 -13.943111 -13.943111 -154.3602 -154.3602 271.64639 271.64639 1014089.9 1014089.9 46.674008 46.674008 Loop time of 17.3432 on 1 procs for 1000 steps with 4000 atoms Performance: 4.982 ns/day, 4.818 hours/ns, 57.660 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.739 | 16.739 | 16.739 | 0.0 | 96.52 Neigh | 0.20618 | 0.20618 | 0.20618 | 0.0 | 1.19 Comm | 0.085011 | 0.085011 | 0.085011 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27353 | 0.27353 | 0.27353 | 0.0 | 1.58 Other | | 0.03963 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6355 ave 6355 max 6355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 397318 ave 397318 max 397318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397318 Ave neighs/atom = 99.3295 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.084974114663, Press = 7.35201779294383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.447 | 9.447 | 9.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13.943111 -13.943111 -154.3602 -154.3602 271.64639 271.64639 1014089.9 1014089.9 46.674008 46.674008 36000 0.57881908 0.57881908 -142.04278 -142.04278 275.91116 275.91116 1122982.2 1122982.2 36.299305 36.299305 Loop time of 16.1734 on 1 procs for 1000 steps with 4000 atoms Performance: 5.342 ns/day, 4.493 hours/ns, 61.830 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.582 | 15.582 | 15.582 | 0.0 | 96.34 Neigh | 0.18482 | 0.18482 | 0.18482 | 0.0 | 1.14 Comm | 0.063925 | 0.063925 | 0.063925 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28334 | 0.28334 | 0.28334 | 0.0 | 1.75 Other | | 0.05959 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361504 ave 361504 max 361504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361504 Ave neighs/atom = 90.376 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.108689425049, Press = 8.23782543734262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.447 | 9.447 | 9.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 0.57881908 0.57881908 -142.04278 -142.04278 275.91116 275.91116 1122982.2 1122982.2 36.299305 36.299305 37000 11.465624 11.465624 -132.63574 -132.63574 278.77387 278.77387 1248846.3 1248846.3 38.683775 38.683775 Loop time of 14.6479 on 1 procs for 1000 steps with 4000 atoms Performance: 5.898 ns/day, 4.069 hours/ns, 68.269 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.979 | 13.979 | 13.979 | 0.0 | 95.44 Neigh | 0.26442 | 0.26442 | 0.26442 | 0.0 | 1.81 Comm | 0.061832 | 0.061832 | 0.061832 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32298 | 0.32298 | 0.32298 | 0.0 | 2.20 Other | | 0.01915 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328126 ave 328126 max 328126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328126 Ave neighs/atom = 82.0315 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.136227116587, Press = 9.06609010568663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.45 | 9.45 | 9.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 11.465624 11.465624 -132.63574 -132.63574 278.77387 278.77387 1248846.3 1248846.3 38.683775 38.683775 38000 15.917591 15.917591 -122.4866 -122.4866 267.75229 267.75229 1404741.1 1404741.1 39.799794 39.799794 Loop time of 13.6794 on 1 procs for 1000 steps with 4000 atoms Performance: 6.316 ns/day, 3.800 hours/ns, 73.103 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.04 | 13.04 | 13.04 | 0.0 | 95.32 Neigh | 0.23774 | 0.23774 | 0.23774 | 0.0 | 1.74 Comm | 0.080887 | 0.080887 | 0.080887 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28224 | 0.28224 | 0.28224 | 0.0 | 2.06 Other | | 0.03882 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5586 ave 5586 max 5586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 293510 ave 293510 max 293510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293510 Ave neighs/atom = 73.3775 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.142195478306, Press = 9.92369171870718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.45 | 9.45 | 9.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 15.917591 15.917591 -122.4866 -122.4866 267.75229 267.75229 1404741.1 1404741.1 39.799794 39.799794 39000 29.060742 29.060742 -110.5595 -110.5595 270.10482 270.10482 1593482.8 1593482.8 35.503084 35.503084 Loop time of 11.5072 on 1 procs for 1000 steps with 4000 atoms Performance: 7.508 ns/day, 3.196 hours/ns, 86.902 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.86 | 10.86 | 10.86 | 0.0 | 94.37 Neigh | 0.24713 | 0.24713 | 0.24713 | 0.0 | 2.15 Comm | 0.078834 | 0.078834 | 0.078834 | 0.0 | 0.69 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.3027 | 0.3027 | 0.3027 | 0.0 | 2.63 Other | | 0.01859 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5347 ave 5347 max 5347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263802 ave 263802 max 263802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263802 Ave neighs/atom = 65.9505 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.090160651299, Press = 10.7681949718182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.454 | 9.454 | 9.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 29.060742 29.060742 -110.5595 -110.5595 270.10482 270.10482 1593482.8 1593482.8 35.503084 35.503084 40000 42.298289 42.298289 -99.813729 -99.813729 274.92533 274.92533 1810494.4 1810494.4 32.629793 32.629793 Loop time of 11.4245 on 1 procs for 1000 steps with 4000 atoms Performance: 7.563 ns/day, 3.173 hours/ns, 87.531 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 95.00 Neigh | 0.17812 | 0.17812 | 0.17812 | 0.0 | 1.56 Comm | 0.048065 | 0.048065 | 0.048065 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28679 | 0.28679 | 0.28679 | 0.0 | 2.51 Other | | 0.05851 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5144 ave 5144 max 5144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234322 ave 234322 max 234322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234322 Ave neighs/atom = 58.5805 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.107794761623, Press = 11.4813268000533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.454 | 9.454 | 9.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 42.298289 42.298289 -99.813729 -99.813729 274.92533 274.92533 1810494.4 1810494.4 32.629793 32.629793 41000 51.680309 51.680309 -90.666883 -90.666883 275.3803 275.3803 2054176.1 2054176.1 35.345427 35.345427 Loop time of 10.9297 on 1 procs for 1000 steps with 4000 atoms Performance: 7.905 ns/day, 3.036 hours/ns, 91.494 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.109 | 10.109 | 10.109 | 0.0 | 92.49 Neigh | 0.25527 | 0.25527 | 0.25527 | 0.0 | 2.34 Comm | 0.11616 | 0.11616 | 0.11616 | 0.0 | 1.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37136 | 0.37136 | 0.37136 | 0.0 | 3.40 Other | | 0.0783 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4875 ave 4875 max 4875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209424 ave 209424 max 209424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209424 Ave neighs/atom = 52.356 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.092369310378, Press = 12.0493757138449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.458 | 9.458 | 9.458 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 51.680309 51.680309 -90.666883 -90.666883 275.3803 275.3803 2054176.1 2054176.1 35.345427 35.345427 42000 58.845532 58.845532 -80.456453 -80.456453 269.48914 269.48914 2375876.7 2375876.7 35.10721 35.10721 Loop time of 9.50817 on 1 procs for 1000 steps with 4000 atoms Performance: 9.087 ns/day, 2.641 hours/ns, 105.173 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8293 | 8.8293 | 8.8293 | 0.0 | 92.86 Neigh | 0.16291 | 0.16291 | 0.16291 | 0.0 | 1.71 Comm | 0.054482 | 0.054482 | 0.054482 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4234 | 0.4234 | 0.4234 | 0.0 | 4.45 Other | | 0.03807 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4615 ave 4615 max 4615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183244 ave 183244 max 183244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183244 Ave neighs/atom = 45.811 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.094776244078, Press = 12.7035891036213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.458 | 9.458 | 9.458 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 58.845532 58.845532 -80.456453 -80.456453 269.48914 269.48914 2375876.7 2375876.7 35.10721 35.10721 43000 68.965121 68.965121 -71.997565 -71.997565 272.70187 272.70187 2746592.3 2746592.3 29.663583 29.663583 Loop time of 8.35842 on 1 procs for 1000 steps with 4000 atoms Performance: 10.337 ns/day, 2.322 hours/ns, 119.640 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.687 | 7.687 | 7.687 | 0.0 | 91.97 Neigh | 0.23634 | 0.23634 | 0.23634 | 0.0 | 2.83 Comm | 0.073035 | 0.073035 | 0.073035 | 0.0 | 0.87 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34448 | 0.34448 | 0.34448 | 0.0 | 4.12 Other | | 0.01755 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159546 ave 159546 max 159546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159546 Ave neighs/atom = 39.8865 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.088588312685, Press = 13.2161644544749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.463 | 9.463 | 9.463 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 68.965121 68.965121 -71.997565 -71.997565 272.70187 272.70187 2746592.3 2746592.3 29.663583 29.663583 44000 76.158937 76.158937 -64.386593 -64.386593 271.89486 271.89486 3174827.6 3174827.6 29.069493 29.069493 Loop time of 7.67806 on 1 procs for 1000 steps with 4000 atoms Performance: 11.253 ns/day, 2.133 hours/ns, 130.241 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1232 | 7.1232 | 7.1232 | 0.0 | 92.77 Neigh | 0.21245 | 0.21245 | 0.21245 | 0.0 | 2.77 Comm | 0.03162 | 0.03162 | 0.03162 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29325 | 0.29325 | 0.29325 | 0.0 | 3.82 Other | | 0.01749 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140196 ave 140196 max 140196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140196 Ave neighs/atom = 35.049 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.086781704883, Press = 13.6126126031515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.469 | 9.469 | 9.469 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 76.158937 76.158937 -64.386593 -64.386593 271.89486 271.89486 3174827.6 3174827.6 29.069493 29.069493 45000 86.574603 86.574603 -57.640711 -57.640711 278.99431 278.99431 3705997.1 3705997.1 26.960802 26.960802 Loop time of 6.71352 on 1 procs for 1000 steps with 4000 atoms Performance: 12.870 ns/day, 1.865 hours/ns, 148.953 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0253 | 6.0253 | 6.0253 | 0.0 | 89.75 Neigh | 0.27826 | 0.27826 | 0.27826 | 0.0 | 4.14 Comm | 0.030677 | 0.030677 | 0.030677 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36178 | 0.36178 | 0.36178 | 0.0 | 5.39 Other | | 0.01747 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3897 ave 3897 max 3897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121368 ave 121368 max 121368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121368 Ave neighs/atom = 30.342 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.099526361256, Press = 13.9752578779745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.474 | 9.474 | 9.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 86.574603 86.574603 -57.640711 -57.640711 278.99431 278.99431 3705997.1 3705997.1 26.960802 26.960802 46000 91.189197 91.189197 -50.476999 -50.476999 274.06286 274.06286 4314649.6 4314649.6 23.750889 23.750889 Loop time of 6.13428 on 1 procs for 1000 steps with 4000 atoms Performance: 14.085 ns/day, 1.704 hours/ns, 163.018 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.439 | 5.439 | 5.439 | 0.0 | 88.67 Neigh | 0.23174 | 0.23174 | 0.23174 | 0.0 | 3.78 Comm | 0.02831 | 0.02831 | 0.02831 | 0.0 | 0.46 Output | 0.020074 | 0.020074 | 0.020074 | 0.0 | 0.33 Modify | 0.39857 | 0.39857 | 0.39857 | 0.0 | 6.50 Other | | 0.01659 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105330 ave 105330 max 105330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105330 Ave neighs/atom = 26.3325 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.080141730513, Press = 14.2220846471953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.481 | 9.481 | 9.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 91.189197 91.189197 -50.476999 -50.476999 274.06286 274.06286 4314649.6 4314649.6 23.750889 23.750889 47000 97.360389 97.360389 -44.566683 -44.566683 274.56754 274.56754 5050410.9 5050410.9 21.50234 21.50234 Loop time of 5.68396 on 1 procs for 1000 steps with 4000 atoms Performance: 15.201 ns/day, 1.579 hours/ns, 175.934 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0647 | 5.0647 | 5.0647 | 0.0 | 89.10 Neigh | 0.24457 | 0.24457 | 0.24457 | 0.0 | 4.30 Comm | 0.047552 | 0.047552 | 0.047552 | 0.0 | 0.84 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27047 | 0.27047 | 0.27047 | 0.0 | 4.76 Other | | 0.05668 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3459 ave 3459 max 3459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91344 ave 91344 max 91344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91344 Ave neighs/atom = 22.836 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.08034291175, Press = 14.4150260979403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.488 | 9.488 | 9.488 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 97.360389 97.360389 -44.566683 -44.566683 274.56754 274.56754 5050410.9 5050410.9 21.50234 21.50234 48000 101.80245 101.80245 -39.255304 -39.255304 272.88579 272.88579 5931401.5 5931401.5 19.894111 19.894111 Loop time of 5.19605 on 1 procs for 1000 steps with 4000 atoms Performance: 16.628 ns/day, 1.443 hours/ns, 192.454 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4435 | 4.4435 | 4.4435 | 0.0 | 85.52 Neigh | 0.19862 | 0.19862 | 0.19862 | 0.0 | 3.82 Comm | 0.065435 | 0.065435 | 0.065435 | 0.0 | 1.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4457 | 0.4457 | 0.4457 | 0.0 | 8.58 Other | | 0.04275 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3222 ave 3222 max 3222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78814 ave 78814 max 78814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78814 Ave neighs/atom = 19.7035 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.081452640037, Press = 14.5497364001705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.495 | 9.495 | 9.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 101.80245 101.80245 -39.255304 -39.255304 272.88579 272.88579 5931401.5 5931401.5 19.894111 19.894111 49000 108.06004 108.06004 -35.222262 -35.222262 277.18933 277.18933 6975844.6 6975844.6 16.806419 16.806419 Loop time of 3.86781 on 1 procs for 1000 steps with 4000 atoms Performance: 22.338 ns/day, 1.074 hours/ns, 258.545 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3123 | 3.3123 | 3.3123 | 0.0 | 85.64 Neigh | 0.22009 | 0.22009 | 0.22009 | 0.0 | 5.69 Comm | 0.084596 | 0.084596 | 0.084596 | 0.0 | 2.19 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.21512 | 0.21512 | 0.21512 | 0.0 | 5.56 Other | | 0.0357 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2999 ave 2999 max 2999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67198 ave 67198 max 67198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67198 Ave neighs/atom = 16.7995 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.063302927823, Press = 14.6229054464732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.503 | 9.503 | 9.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 108.06004 108.06004 -35.222262 -35.222262 277.18933 277.18933 6975844.6 6975844.6 16.806419 16.806419 50000 108.46899 108.46899 -30.432972 -30.432972 268.71526 268.71526 8217946.9 8217946.9 15.117281 15.117281 Loop time of 3.21951 on 1 procs for 1000 steps with 4000 atoms Performance: 26.836 ns/day, 0.894 hours/ns, 310.607 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6477 | 2.6477 | 2.6477 | 0.0 | 82.24 Neigh | 0.16252 | 0.16252 | 0.16252 | 0.0 | 5.05 Comm | 0.064039 | 0.064039 | 0.064039 | 0.0 | 1.99 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32955 | 0.32955 | 0.32955 | 0.0 | 10.24 Other | | 0.01567 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2851 ave 2851 max 2851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57718 ave 57718 max 57718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57718 Ave neighs/atom = 14.4295 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.055460709072, Press = 14.6469811002052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.512 | 9.512 | 9.512 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 108.46899 108.46899 -30.432972 -30.432972 268.71526 268.71526 8217946.9 8217946.9 15.117281 15.117281 51000 114.93238 114.93238 -26.164828 -26.164828 272.96211 272.96211 9696057.2 9696057.2 12.619385 12.619385 Loop time of 3.45026 on 1 procs for 1000 steps with 4000 atoms Performance: 25.042 ns/day, 0.958 hours/ns, 289.833 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9239 | 2.9239 | 2.9239 | 0.0 | 84.75 Neigh | 0.16989 | 0.16989 | 0.16989 | 0.0 | 4.92 Comm | 0.04252 | 0.04252 | 0.04252 | 0.0 | 1.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27853 | 0.27853 | 0.27853 | 0.0 | 8.07 Other | | 0.03534 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2706 ave 2706 max 2706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49800 ave 49800 max 49800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49800 Ave neighs/atom = 12.45 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.046557163295, Press = 14.6281704066321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.521 | 9.521 | 9.521 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 114.93238 114.93238 -26.164828 -26.164828 272.96211 272.96211 9696057.2 9696057.2 12.619385 12.619385 52000 118.74957 118.74957 -22.521138 -22.521138 273.29776 273.29776 11460868 11460868 11.276109 11.276109 Loop time of 3.1517 on 1 procs for 1000 steps with 4000 atoms Performance: 27.414 ns/day, 0.875 hours/ns, 317.289 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4866 | 2.4866 | 2.4866 | 0.0 | 78.90 Neigh | 0.21941 | 0.21941 | 0.21941 | 0.0 | 6.96 Comm | 0.061522 | 0.061522 | 0.061522 | 0.0 | 1.95 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36921 | 0.36921 | 0.36921 | 0.0 | 11.71 Other | | 0.01495 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2543 ave 2543 max 2543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42416 ave 42416 max 42416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42416 Ave neighs/atom = 10.604 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.044333968371, Press = 14.5736739375067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.542 | 9.542 | 9.542 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 118.74957 118.74957 -22.521138 -22.521138 273.29776 273.29776 11460868 11460868 11.276109 11.276109 53000 121.83804 121.83804 -19.456997 -19.456997 273.34483 273.34483 13538585 13538585 9.6886985 9.6886985 Loop time of 2.73916 on 1 procs for 1000 steps with 4000 atoms Performance: 31.543 ns/day, 0.761 hours/ns, 365.076 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1142 | 2.1142 | 2.1142 | 0.0 | 77.18 Neigh | 0.13145 | 0.13145 | 0.13145 | 0.0 | 4.80 Comm | 0.060803 | 0.060803 | 0.060803 | 0.0 | 2.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39792 | 0.39792 | 0.39792 | 0.0 | 14.53 Other | | 0.0348 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2410 ave 2410 max 2410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36158 ave 36158 max 36158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36158 Ave neighs/atom = 9.0395 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.017576142855, Press = 14.4851115589375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.553 | 9.553 | 9.553 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 121.83804 121.83804 -19.456997 -19.456997 273.34483 273.34483 13538585 13538585 9.6886985 9.6886985 54000 125.94326 125.94326 -17.45868 -17.45868 277.42077 277.42077 16017814 16017814 8.6846415 8.6846415 Loop time of 2.51363 on 1 procs for 1000 steps with 4000 atoms Performance: 34.373 ns/day, 0.698 hours/ns, 397.831 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.93 | 1.93 | 1.93 | 0.0 | 76.78 Neigh | 0.15121 | 0.15121 | 0.15121 | 0.0 | 6.02 Comm | 0.059992 | 0.059992 | 0.059992 | 0.0 | 2.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35796 | 0.35796 | 0.35796 | 0.0 | 14.24 Other | | 0.01446 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2262 ave 2262 max 2262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30654 ave 30654 max 30654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30654 Ave neighs/atom = 7.6635 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.015979027729, Press = 14.3731634768527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.578 | 9.578 | 9.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 125.94326 125.94326 -17.45868 -17.45868 277.42077 277.42077 16017814 16017814 8.6846415 8.6846415 55000 129.31222 129.31222 -14.911396 -14.911396 279.01036 279.01036 18958657 18958657 7.3553753 7.3553753 Loop time of 2.30954 on 1 procs for 1000 steps with 4000 atoms Performance: 37.410 ns/day, 0.642 hours/ns, 432.986 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7286 | 1.7286 | 1.7286 | 0.0 | 74.84 Neigh | 0.2083 | 0.2083 | 0.2083 | 0.0 | 9.02 Comm | 0.039227 | 0.039227 | 0.039227 | 0.0 | 1.70 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29894 | 0.29894 | 0.29894 | 0.0 | 12.94 Other | | 0.03448 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2134 ave 2134 max 2134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25970 ave 25970 max 25970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25970 Ave neighs/atom = 6.4925 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.022536080657, Press = 14.2407299125169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.592 | 9.592 | 9.592 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 129.31222 129.31222 -14.911396 -14.911396 279.01036 279.01036 18958657 18958657 7.3553753 7.3553753 56000 129.12516 129.12516 -12.590969 -12.590969 274.15946 274.15946 22427328 22427328 6.1576754 6.1576754 Loop time of 2.08902 on 1 procs for 1000 steps with 4000 atoms Performance: 41.359 ns/day, 0.580 hours/ns, 478.694 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5779 | 1.5779 | 1.5779 | 0.0 | 75.53 Neigh | 0.14326 | 0.14326 | 0.14326 | 0.0 | 6.86 Comm | 0.038199 | 0.038199 | 0.038199 | 0.0 | 1.83 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29551 | 0.29551 | 0.29551 | 0.0 | 14.15 Other | | 0.03411 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1976 ave 1976 max 1976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22170 ave 22170 max 22170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22170 Ave neighs/atom = 5.5425 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.012909357173, Press = 14.0909353615471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.621 | 9.621 | 9.621 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 129.12516 129.12516 -12.590969 -12.590969 274.15946 274.15946 22427328 22427328 6.1576754 6.1576754 57000 132.71967 132.71967 -10.911274 -10.911274 277.86381 277.86381 26552791 26552791 5.4553138 5.4553138 Loop time of 1.93527 on 1 procs for 1000 steps with 4000 atoms Performance: 44.645 ns/day, 0.538 hours/ns, 516.723 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4365 | 1.4365 | 1.4365 | 0.0 | 74.23 Neigh | 0.081694 | 0.081694 | 0.081694 | 0.0 | 4.22 Comm | 0.027565 | 0.027565 | 0.027565 | 0.0 | 1.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35556 | 0.35556 | 0.35556 | 0.0 | 18.37 Other | | 0.03392 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1831 ave 1831 max 1831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18830 ave 18830 max 18830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18830 Ave neighs/atom = 4.7075 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.009972166344, Press = 13.92950219488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.654 | 9.654 | 9.654 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 132.71967 132.71967 -10.911274 -10.911274 277.86381 277.86381 26552791 26552791 5.4553138 5.4553138 58000 126.85893 126.85893 -9.5122196 -9.5122196 263.81924 263.81924 31469494 31469494 4.3601858 4.3601858 Loop time of 1.79088 on 1 procs for 1000 steps with 4000 atoms Performance: 48.244 ns/day, 0.497 hours/ns, 558.383 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3537 | 1.3537 | 1.3537 | 0.0 | 75.59 Neigh | 0.12033 | 0.12033 | 0.12033 | 0.0 | 6.72 Comm | 0.016731 | 0.016731 | 0.016731 | 0.0 | 0.93 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27606 | 0.27606 | 0.27606 | 0.0 | 15.41 Other | | 0.024 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1702 ave 1702 max 1702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15922 ave 15922 max 15922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15922 Ave neighs/atom = 3.9805 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.984709445929, Press = 13.7593550248585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.691 | 9.691 | 9.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 126.85893 126.85893 -9.5122196 -9.5122196 263.81924 263.81924 31469494 31469494 4.3601858 4.3601858 59000 132.05575 132.05575 -7.8161624 -7.8161624 270.59169 270.59169 37260077 37260077 3.8319584 3.8319584 Loop time of 1.67995 on 1 procs for 1000 steps with 4000 atoms Performance: 51.430 ns/day, 0.467 hours/ns, 595.256 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0561 | 1.0561 | 1.0561 | 0.0 | 62.87 Neigh | 0.11717 | 0.11717 | 0.11717 | 0.0 | 6.97 Comm | 0.035845 | 0.035845 | 0.035845 | 0.0 | 2.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.37731 | 0.37731 | 0.37731 | 0.0 | 22.46 Other | | 0.09345 | | | 5.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1605 ave 1605 max 1605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13438 ave 13438 max 13438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13438 Ave neighs/atom = 3.3595 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.964130465951, Press = 13.5816758114734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.731 | 9.731 | 9.731 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 132.05575 132.05575 -7.8161624 -7.8161624 270.59169 270.59169 37260077 37260077 3.8319584 3.8319584 60000 133.98171 133.98171 -6.9053596 -6.9053596 272.55559 272.55559 44083589 44083589 3.2139454 3.2139454 Loop time of 1.57692 on 1 procs for 1000 steps with 4000 atoms Performance: 54.791 ns/day, 0.438 hours/ns, 634.150 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 65.71 Neigh | 0.10743 | 0.10743 | 0.10743 | 0.0 | 6.81 Comm | 0.055292 | 0.055292 | 0.055292 | 0.0 | 3.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3647 | 0.3647 | 0.3647 | 0.0 | 23.13 Other | | 0.01332 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1507 ave 1507 max 1507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11438 ave 11438 max 11438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11438 Ave neighs/atom = 2.8595 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.954600405874, Press = 13.3988690526214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.776 | 9.776 | 9.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 133.98171 133.98171 -6.9053596 -6.9053596 272.55559 272.55559 44083589 44083589 3.2139454 3.2139454 61000 135.25291 135.25291 -5.8896084 -5.8896084 273.04976 273.04976 52189034 52189034 2.7787456 2.7787456 Loop time of 1.47332 on 1 procs for 1000 steps with 4000 atoms Performance: 58.643 ns/day, 0.409 hours/ns, 678.741 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95408 | 0.95408 | 0.95408 | 0.0 | 64.76 Neigh | 0.13776 | 0.13776 | 0.13776 | 0.0 | 9.35 Comm | 0.034385 | 0.034385 | 0.034385 | 0.0 | 2.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33397 | 0.33397 | 0.33397 | 0.0 | 22.67 Other | | 0.01309 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9648 ave 9648 max 9648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9648 Ave neighs/atom = 2.412 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.957197916836, Press = 13.2136497117335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.824 | 9.824 | 9.824 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 135.25291 135.25291 -5.8896084 -5.8896084 273.04976 273.04976 52189034 52189034 2.7787456 2.7787456 62000 137.77374 137.77374 -5.0278431 -5.0278431 276.25934 276.25934 61750627 61750627 2.3720291 2.3720291 Loop time of 1.39656 on 1 procs for 1000 steps with 4000 atoms Performance: 61.866 ns/day, 0.388 hours/ns, 716.046 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93711 | 0.93711 | 0.93711 | 0.0 | 67.10 Neigh | 0.078172 | 0.078172 | 0.078172 | 0.0 | 5.60 Comm | 0.033981 | 0.033981 | 0.033981 | 0.0 | 2.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31451 | 0.31451 | 0.31451 | 0.0 | 22.52 Other | | 0.03276 | | | 2.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1345 ave 1345 max 1345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8064 ave 8064 max 8064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8064 Ave neighs/atom = 2.016 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.963794964651, Press = 13.0269506408502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.905 | 9.905 | 9.905 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 137.77374 137.77374 -5.0278431 -5.0278431 276.25934 276.25934 61750627 61750627 2.3720291 2.3720291 63000 138.47806 138.47806 -4.4413737 -4.4413737 276.48734 276.48734 72976234 72976234 2.0219824 2.0219824 Loop time of 1.27221 on 1 procs for 1000 steps with 4000 atoms Performance: 67.913 ns/day, 0.353 hours/ns, 786.034 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76032 | 0.76032 | 0.76032 | 0.0 | 59.76 Neigh | 0.11747 | 0.11747 | 0.11747 | 0.0 | 9.23 Comm | 0.033339 | 0.033339 | 0.033339 | 0.0 | 2.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32898 | 0.32898 | 0.32898 | 0.0 | 25.86 Other | | 0.03206 | | | 2.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6798 ave 6798 max 6798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6798 Ave neighs/atom = 1.6995 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.939557034677, Press = 12.8397613965061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.964 | 9.964 | 9.964 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 138.47806 138.47806 -4.4413737 -4.4413737 276.48734 276.48734 72976234 72976234 2.0219824 2.0219824 64000 137.01363 137.01363 -4.0713903 -4.0713903 272.93854 272.93854 86312817 86312817 1.6996456 1.6996456 Loop time of 1.28107 on 1 procs for 1000 steps with 4000 atoms Performance: 67.444 ns/day, 0.356 hours/ns, 780.598 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77856 | 0.77856 | 0.77856 | 0.0 | 60.77 Neigh | 0.18124 | 0.18124 | 0.18124 | 0.0 | 14.15 Comm | 0.03427 | 0.03427 | 0.03427 | 0.0 | 2.68 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27437 | 0.27437 | 0.27437 | 0.0 | 21.42 Other | | 0.01261 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5724 Ave neighs/atom = 1.431 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.937715434965, Press = 12.6537598160369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.06 | 10.06 | 10.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 137.01363 137.01363 -4.0713903 -4.0713903 272.93854 272.93854 86312817 86312817 1.6996456 1.6996456 65000 134.15447 134.15447 -3.3504938 -3.3504938 266.01268 266.01268 1.0201328e+08 1.0201328e+08 1.3973274 1.3973274 Loop time of 1.19807 on 1 procs for 1000 steps with 4000 atoms Performance: 72.116 ns/day, 0.333 hours/ns, 834.679 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70161 | 0.70161 | 0.70161 | 0.0 | 58.56 Neigh | 0.14152 | 0.14152 | 0.14152 | 0.0 | 11.81 Comm | 0.032233 | 0.032233 | 0.032233 | 0.0 | 2.69 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31084 | 0.31084 | 0.31084 | 0.0 | 25.94 Other | | 0.01183 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1089 ave 1089 max 1089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4964 ave 4964 max 4964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4964 Ave neighs/atom = 1.241 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.929317388302, Press = 12.4692375050809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.17 | 10.17 | 10.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 134.15447 134.15447 -3.3504938 -3.3504938 266.01268 266.01268 1.0201328e+08 1.0201328e+08 1.3973274 1.3973274 66000 139.16634 139.16634 -2.9907878 -2.9907878 275.0126 275.0126 1.2046426e+08 1.2046426e+08 1.2311961 1.2311961 Loop time of 1.15499 on 1 procs for 1000 steps with 4000 atoms Performance: 74.806 ns/day, 0.321 hours/ns, 865.809 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61835 | 0.61835 | 0.61835 | 0.0 | 53.54 Neigh | 0.16178 | 0.16178 | 0.16178 | 0.0 | 14.01 Comm | 0.011695 | 0.011695 | 0.011695 | 0.0 | 1.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33168 | 0.33168 | 0.33168 | 0.0 | 28.72 Other | | 0.03145 | | | 2.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4230 ave 4230 max 4230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4230 Ave neighs/atom = 1.0575 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.932084709835, Press = 12.2868422449779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 139.16634 139.16634 -2.9907878 -2.9907878 275.0126 275.0126 1.2046426e+08 1.2046426e+08 1.2311961 1.2311961 67000 139.56208 139.56208 -2.795812 -2.795812 275.40099 275.40099 1.4233061e+08 1.4233061e+08 1.0492351 1.0492351 Loop time of 1.12901 on 1 procs for 1000 steps with 4000 atoms Performance: 76.527 ns/day, 0.314 hours/ns, 885.730 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66571 | 0.66571 | 0.66571 | 0.0 | 58.96 Neigh | 0.14676 | 0.14676 | 0.14676 | 0.0 | 13.00 Comm | 0.031798 | 0.031798 | 0.031798 | 0.0 | 2.82 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25305 | 0.25305 | 0.25305 | 0.0 | 22.41 Other | | 0.03166 | | | 2.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 954 ave 954 max 954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3574 ave 3574 max 3574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3574 Ave neighs/atom = 0.8935 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.935526839713, Press = 12.1072374273054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 139.56208 139.56208 -2.795812 -2.795812 275.40099 275.40099 1.4233061e+08 1.4233061e+08 1.0492351 1.0492351 68000 137.66644 137.66644 -2.4100498 -2.4100498 270.98747 270.98747 1.6803412e+08 1.6803412e+08 0.87287107 0.87287107 Loop time of 1.08696 on 1 procs for 1000 steps with 4000 atoms Performance: 79.487 ns/day, 0.302 hours/ns, 919.993 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68501 | 0.68501 | 0.68501 | 0.0 | 63.02 Neigh | 0.14767 | 0.14767 | 0.14767 | 0.0 | 13.59 Comm | 0.011162 | 0.011162 | 0.011162 | 0.0 | 1.03 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2319 | 0.2319 | 0.2319 | 0.0 | 21.34 Other | | 0.01119 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 905 ave 905 max 905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3042 ave 3042 max 3042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3042 Ave neighs/atom = 0.7605 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.939596541022, Press = 11.9305502159755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.58 | 10.58 | 10.58 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 137.66644 137.66644 -2.4100498 -2.4100498 270.98747 270.98747 1.6803412e+08 1.6803412e+08 0.87287107 0.87287107 69000 138.1245 138.1245 -2.0404855 -2.0404855 271.15867 271.15867 1.9827745e+08 1.9827745e+08 0.74536584 0.74536584 Loop time of 1.10452 on 1 procs for 1000 steps with 4000 atoms Performance: 78.224 ns/day, 0.307 hours/ns, 905.371 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5685 | 0.5685 | 0.5685 | 0.0 | 51.47 Neigh | 0.19833 | 0.19833 | 0.19833 | 0.0 | 17.96 Comm | 0.01145 | 0.01145 | 0.01145 | 0.0 | 1.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31477 | 0.31477 | 0.31477 | 0.0 | 28.50 Other | | 0.01144 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2556 ave 2556 max 2556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2556 Ave neighs/atom = 0.639 Neighbor list builds = 53 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.951577663559, Press = 11.7571099187692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.79 | 10.79 | 10.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 138.1245 138.1245 -2.0404855 -2.0404855 271.15867 271.15867 1.9827745e+08 1.9827745e+08 0.74536584 0.74536584 70000 140.80891 140.80891 -1.8595287 -1.8595287 276.00176 276.00176 2.3384382e+08 2.3384382e+08 0.64501533 0.64501533 Loop time of 1.04766 on 1 procs for 1000 steps with 4000 atoms Performance: 82.470 ns/day, 0.291 hours/ns, 954.511 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.559 | 0.559 | 0.559 | 0.0 | 53.36 Neigh | 0.11757 | 0.11757 | 0.11757 | 0.0 | 11.22 Comm | 0.030555 | 0.030555 | 0.030555 | 0.0 | 2.92 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3297 | 0.3297 | 0.3297 | 0.0 | 31.47 Other | | 0.0108 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 779 ave 779 max 779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2196 Ave neighs/atom = 0.549 Neighbor list builds = 55 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 233843816.211145 A^3 has become larger than 231910452.548941 A^3. Aborting calculation. Total wall time: 0:22:00