# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.570972137153149*${_u_distance} variable latticeconst_converted equal 2.570972137153149*1 lattice fcc ${latticeconst_converted} lattice fcc 2.57097213715315 Lattice spacing in x,y,z = 2.57097 2.57097 2.57097 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (25.7097 25.7097 25.7097) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000472069 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 16993.8628933077 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 16993.8628933077/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 16993.8628933077/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 16993.8628933077/(1*1*${_u_distance}) variable V0_metal equal 16993.8628933077/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 16993.8628933077*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 16993.8628933077 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 11783.192 11783.192 11631.659 11631.659 293.15 293.15 16993.863 16993.863 19648457 19648457 1000 -6271.6143 -6271.6143 -6571.2387 -6571.2387 579.64378 579.64378 63210.175 63210.175 8700.0335 8700.0335 Loop time of 121.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.712 ns/day, 33.722 hours/ns, 8.237 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.52 | 117.52 | 117.52 | 0.0 | 96.80 Neigh | 3.3723 | 3.3723 | 3.3723 | 0.0 | 2.78 Comm | 0.12084 | 0.12084 | 0.12084 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.34869 | 0.34869 | 0.34869 | 0.0 | 0.29 Other | | 0.04089 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816948 ave 816948 max 816948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816948 Ave neighs/atom = 204.237 Neighbor list builds = 33 Dangerous builds = 7 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6271.6143 -6271.6143 -6571.2387 -6571.2387 579.64378 579.64378 63210.175 63210.175 8700.0335 8700.0335 2000 -7226.1618 -7226.1618 -7376.111 -7376.111 290.08687 290.08687 68217.252 68217.252 1571.7748 1571.7748 Loop time of 84.2088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.391 hours/ns, 11.875 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.033 | 83.033 | 83.033 | 0.0 | 98.60 Neigh | 0.59663 | 0.59663 | 0.59663 | 0.0 | 0.71 Comm | 0.11672 | 0.11672 | 0.11672 | 0.0 | 0.14 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.42094 | 0.42094 | 0.42094 | 0.0 | 0.50 Other | | 0.04113 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8219 ave 8219 max 8219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 761014 ave 761014 max 761014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 761014 Ave neighs/atom = 190.254 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7226.1618 -7226.1618 -7376.111 -7376.111 290.08687 290.08687 68217.252 68217.252 1571.7748 1571.7748 3000 -7498.4989 -7498.4989 -7653.301 -7653.301 299.47516 299.47516 70940.948 70940.948 -1072.6319 -1072.6319 Loop time of 74.8368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.788 hours/ns, 13.362 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.832 | 73.832 | 73.832 | 0.0 | 98.66 Neigh | 0.36833 | 0.36833 | 0.36833 | 0.0 | 0.49 Comm | 0.19507 | 0.19507 | 0.19507 | 0.0 | 0.26 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.41983 | 0.41983 | 0.41983 | 0.0 | 0.56 Other | | 0.02108 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8098 ave 8098 max 8098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 731888 ave 731888 max 731888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731888 Ave neighs/atom = 182.972 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7498.4989 -7498.4989 -7653.301 -7653.301 299.47516 299.47516 70940.948 70940.948 -1072.6319 -1072.6319 4000 -7693.491 -7693.491 -7843.7096 -7843.7096 290.60801 290.60801 72841.666 72841.666 1560.8575 1560.8575 Loop time of 72.2845 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.079 hours/ns, 13.834 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.265 | 71.265 | 71.265 | 0.0 | 98.59 Neigh | 0.33261 | 0.33261 | 0.33261 | 0.0 | 0.46 Comm | 0.18527 | 0.18527 | 0.18527 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.36036 | 0.36036 | 0.36036 | 0.0 | 0.50 Other | | 0.1412 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7949 ave 7949 max 7949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 711574 ave 711574 max 711574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711574 Ave neighs/atom = 177.893 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7693.491 -7693.491 -7843.7096 -7843.7096 290.60801 290.60801 72841.666 72841.666 1560.8575 1560.8575 5000 -7807.917 -7807.917 -7959.5557 -7959.5557 293.35544 293.35544 74147.987 74147.987 -1507.5673 -1507.5673 Loop time of 66.9881 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.608 hours/ns, 14.928 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.027 | 66.027 | 66.027 | 0.0 | 98.56 Neigh | 0.31714 | 0.31714 | 0.31714 | 0.0 | 0.47 Comm | 0.13356 | 0.13356 | 0.13356 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41977 | 0.41977 | 0.41977 | 0.0 | 0.63 Other | | 0.09105 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7908 ave 7908 max 7908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700026 ave 700026 max 700026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700026 Ave neighs/atom = 175.006 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.633400281156, Press = 88.8045273055627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7807.917 -7807.917 -7959.5557 -7959.5557 293.35544 293.35544 74147.987 74147.987 -1507.5673 -1507.5673 6000 -7891.8247 -7891.8247 -8043.4884 -8043.4884 293.40389 293.40389 75126.301 75126.301 -1990.6671 -1990.6671 Loop time of 66.3354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.426 hours/ns, 15.075 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.511 | 65.511 | 65.511 | 0.0 | 98.76 Neigh | 0.18963 | 0.18963 | 0.18963 | 0.0 | 0.29 Comm | 0.11263 | 0.11263 | 0.11263 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50099 | 0.50099 | 0.50099 | 0.0 | 0.76 Other | | 0.02084 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7858 ave 7858 max 7858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 690066 ave 690066 max 690066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690066 Ave neighs/atom = 172.517 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.037940473404, Press = 180.881845328063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7891.8247 -7891.8247 -8043.4884 -8043.4884 293.40389 293.40389 75126.301 75126.301 -1990.6671 -1990.6671 7000 -7962.3353 -7962.3353 -8115.7656 -8115.7656 296.82134 296.82134 76030.004 76030.004 216.27413 216.27413 Loop time of 63.2999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.583 hours/ns, 15.798 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.623 | 62.623 | 62.623 | 0.0 | 98.93 Neigh | 0.23732 | 0.23732 | 0.23732 | 0.0 | 0.37 Comm | 0.11318 | 0.11318 | 0.11318 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26517 | 0.26517 | 0.26517 | 0.0 | 0.42 Other | | 0.0612 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7845 ave 7845 max 7845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 683166 ave 683166 max 683166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 683166 Ave neighs/atom = 170.792 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.337276511042, Press = 154.986381887346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7962.3353 -7962.3353 -8115.7656 -8115.7656 296.82134 296.82134 76030.004 76030.004 216.27413 216.27413 8000 -8004.8375 -8004.8375 -8155.5615 -8155.5615 291.58577 291.58577 76587.454 76587.454 2134.5647 2134.5647 Loop time of 60.5298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.427 ns/day, 16.814 hours/ns, 16.521 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.829 | 59.829 | 59.829 | 0.0 | 98.84 Neigh | 0.16663 | 0.16663 | 0.16663 | 0.0 | 0.28 Comm | 0.16237 | 0.16237 | 0.16237 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33009 | 0.33009 | 0.33009 | 0.0 | 0.55 Other | | 0.04118 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 677896 ave 677896 max 677896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677896 Ave neighs/atom = 169.474 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.804805203345, Press = 121.32468932358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8004.8375 -8004.8375 -8155.5615 -8155.5615 291.58577 291.58577 76587.454 76587.454 2134.5647 2134.5647 9000 -8060.108 -8060.108 -8211.185 -8211.185 292.26872 292.26872 77528.241 77528.241 2141.1168 2141.1168 Loop time of 57.393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.505 ns/day, 15.942 hours/ns, 17.424 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.675 | 56.675 | 56.675 | 0.0 | 98.75 Neigh | 0.17537 | 0.17537 | 0.17537 | 0.0 | 0.31 Comm | 0.10774 | 0.10774 | 0.10774 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35359 | 0.35359 | 0.35359 | 0.0 | 0.62 Other | | 0.08102 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7726 ave 7726 max 7726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670056 ave 670056 max 670056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670056 Ave neighs/atom = 167.514 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.33884746092, Press = 129.180115705661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8060.108 -8060.108 -8211.185 -8211.185 292.26872 292.26872 77528.241 77528.241 2141.1168 2141.1168 10000 -8129.0165 -8129.0165 -8276.7077 -8276.7077 285.71872 285.71872 78513.063 78513.063 -796.71276 -796.71276 Loop time of 59.2422 on 1 procs for 1000 steps with 4000 atoms Performance: 1.458 ns/day, 16.456 hours/ns, 16.880 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.593 | 58.593 | 58.593 | 0.0 | 98.90 Neigh | 0.19346 | 0.19346 | 0.19346 | 0.0 | 0.33 Comm | 0.071471 | 0.071471 | 0.071471 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32373 | 0.32373 | 0.32373 | 0.0 | 0.55 Other | | 0.06093 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7669 ave 7669 max 7669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 661732 ave 661732 max 661732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661732 Ave neighs/atom = 165.433 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.199530604142, Press = 117.603284907842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8129.0165 -8129.0165 -8276.7077 -8276.7077 285.71872 285.71872 78513.063 78513.063 -796.71276 -796.71276 11000 -8179.0804 -8179.0804 -8330.9652 -8330.9652 293.83138 293.83138 79277.357 79277.357 2270.8517 2270.8517 Loop time of 58.102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.487 ns/day, 16.139 hours/ns, 17.211 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.351 | 57.351 | 57.351 | 0.0 | 98.71 Neigh | 0.22427 | 0.22427 | 0.22427 | 0.0 | 0.39 Comm | 0.13149 | 0.13149 | 0.13149 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37354 | 0.37354 | 0.37354 | 0.0 | 0.64 Other | | 0.02118 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7678 ave 7678 max 7678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 656454 ave 656454 max 656454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656454 Ave neighs/atom = 164.113 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.17117377729, Press = 116.510593156571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8179.0804 -8179.0804 -8330.9652 -8330.9652 293.83138 293.83138 79277.357 79277.357 2270.8517 2270.8517 12000 -8222.2943 -8222.2943 -8372.2391 -8372.2391 290.07851 290.07851 79837.383 79837.383 2021.3037 2021.3037 Loop time of 57.5061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.502 ns/day, 15.974 hours/ns, 17.389 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.9 | 56.9 | 56.9 | 0.0 | 98.95 Neigh | 0.086166 | 0.086166 | 0.086166 | 0.0 | 0.15 Comm | 0.11138 | 0.11138 | 0.11138 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34468 | 0.34468 | 0.34468 | 0.0 | 0.60 Other | | 0.06377 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7666 ave 7666 max 7666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 652278 ave 652278 max 652278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 652278 Ave neighs/atom = 163.07 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.10962487894, Press = 104.201839747348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8222.2943 -8222.2943 -8372.2391 -8372.2391 290.07851 290.07851 79837.383 79837.383 2021.3037 2021.3037 13000 -8237.8711 -8237.8711 -8395.4588 -8395.4588 304.86404 304.86404 80408.447 80408.447 1659.6632 1659.6632 Loop time of 56.9618 on 1 procs for 1000 steps with 4000 atoms Performance: 1.517 ns/day, 15.823 hours/ns, 17.556 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.315 | 56.315 | 56.315 | 0.0 | 98.86 Neigh | 0.16225 | 0.16225 | 0.16225 | 0.0 | 0.28 Comm | 0.072008 | 0.072008 | 0.072008 | 0.0 | 0.13 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.35137 | 0.35137 | 0.35137 | 0.0 | 0.62 Other | | 0.06111 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7667 ave 7667 max 7667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 647896 ave 647896 max 647896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647896 Ave neighs/atom = 161.974 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.198865155196, Press = 97.8175803403037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8237.8711 -8237.8711 -8395.4588 -8395.4588 304.86404 304.86404 80408.447 80408.447 1659.6632 1659.6632 14000 -8287.9233 -8287.9233 -8436.5356 -8436.5356 287.50059 287.50059 80938.455 80938.455 2655.5601 2655.5601 Loop time of 57.5995 on 1 procs for 1000 steps with 4000 atoms Performance: 1.500 ns/day, 16.000 hours/ns, 17.361 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.856 | 56.856 | 56.856 | 0.0 | 98.71 Neigh | 0.20401 | 0.20401 | 0.20401 | 0.0 | 0.35 Comm | 0.091956 | 0.091956 | 0.091956 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39656 | 0.39656 | 0.39656 | 0.0 | 0.69 Other | | 0.0514 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7635 ave 7635 max 7635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 642800 ave 642800 max 642800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 642800 Ave neighs/atom = 160.7 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.163775213886, Press = 90.1202609350605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8287.9233 -8287.9233 -8436.5356 -8436.5356 287.50059 287.50059 80938.455 80938.455 2655.5601 2655.5601 15000 -8307.8651 -8307.8651 -8460.1877 -8460.1877 294.67828 294.67828 81371.671 81371.671 -1350.3348 -1350.3348 Loop time of 54.5725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.159 hours/ns, 18.324 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.907 | 53.907 | 53.907 | 0.0 | 98.78 Neigh | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.22 Comm | 0.091524 | 0.091524 | 0.091524 | 0.0 | 0.17 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.4136 | 0.4136 | 0.4136 | 0.0 | 0.76 Other | | 0.04109 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7646 ave 7646 max 7646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 639778 ave 639778 max 639778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 639778 Ave neighs/atom = 159.945 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229236460883, Press = 83.5751462790896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8307.8651 -8307.8651 -8460.1877 -8460.1877 294.67828 294.67828 81371.671 81371.671 -1350.3348 -1350.3348 16000 -8346.9344 -8346.9344 -8497.4445 -8497.4445 291.17209 291.17209 81826.967 81826.967 3248.9433 3248.9433 Loop time of 57.5108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.502 ns/day, 15.975 hours/ns, 17.388 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.859 | 56.859 | 56.859 | 0.0 | 98.87 Neigh | 0.17411 | 0.17411 | 0.17411 | 0.0 | 0.30 Comm | 0.091493 | 0.091493 | 0.091493 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34455 | 0.34455 | 0.34455 | 0.0 | 0.60 Other | | 0.04121 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7628 ave 7628 max 7628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 636560 ave 636560 max 636560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636560 Ave neighs/atom = 159.14 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.163399578261, Press = 79.7810327086453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8346.9344 -8346.9344 -8497.4445 -8497.4445 291.17209 291.17209 81826.967 81826.967 3248.9433 3248.9433 17000 -8360.1173 -8360.1173 -8514.1031 -8514.1031 297.8959 297.8959 82145.329 82145.329 206.55298 206.55298 Loop time of 55.7344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.550 ns/day, 15.482 hours/ns, 17.942 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.147 | 55.147 | 55.147 | 0.0 | 98.95 Neigh | 0.099462 | 0.099462 | 0.099462 | 0.0 | 0.18 Comm | 0.1109 | 0.1109 | 0.1109 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34544 | 0.34544 | 0.34544 | 0.0 | 0.62 Other | | 0.0315 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7574 ave 7574 max 7574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634150 ave 634150 max 634150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634150 Ave neighs/atom = 158.537 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.20587655374, Press = 74.0099197636272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8360.1173 -8360.1173 -8514.1031 -8514.1031 297.8959 297.8959 82145.329 82145.329 206.55298 206.55298 18000 -8398.4861 -8398.4861 -8549.1929 -8549.1929 291.5526 291.5526 82677.634 82677.634 -2071.5855 -2071.5855 Loop time of 55.8711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.520 hours/ns, 17.898 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.121 | 55.121 | 55.121 | 0.0 | 98.66 Neigh | 0.12087 | 0.12087 | 0.12087 | 0.0 | 0.22 Comm | 0.091898 | 0.091898 | 0.091898 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49584 | 0.49584 | 0.49584 | 0.0 | 0.89 Other | | 0.04114 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7575 ave 7575 max 7575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630190 ave 630190 max 630190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630190 Ave neighs/atom = 157.548 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.175036415934, Press = 71.3872306059861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8398.4861 -8398.4861 -8549.1929 -8549.1929 291.5526 291.5526 82677.634 82677.634 -2071.5855 -2071.5855 19000 -8414.5834 -8414.5834 -8565.25 -8565.25 291.47485 291.47485 83047.644 83047.644 552.516 552.516 Loop time of 55.7246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.550 ns/day, 15.479 hours/ns, 17.945 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.011 | 55.011 | 55.011 | 0.0 | 98.72 Neigh | 0.19708 | 0.19708 | 0.19708 | 0.0 | 0.35 Comm | 0.13137 | 0.13137 | 0.13137 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30413 | 0.30413 | 0.30413 | 0.0 | 0.55 Other | | 0.08105 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7567 ave 7567 max 7567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 627920 ave 627920 max 627920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 627920 Ave neighs/atom = 156.98 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.169710556736, Press = 68.85780677149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8414.5834 -8414.5834 -8565.25 -8565.25 291.47485 291.47485 83047.644 83047.644 552.516 552.516 20000 -8441.622 -8441.622 -8591.1893 -8591.1893 289.34818 289.34818 83328.914 83328.914 659.30085 659.30085 Loop time of 54.2062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.057 hours/ns, 18.448 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.666 | 53.666 | 53.666 | 0.0 | 99.00 Neigh | 0.11454 | 0.11454 | 0.11454 | 0.0 | 0.21 Comm | 0.14058 | 0.14058 | 0.14058 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26452 | 0.26452 | 0.26452 | 0.0 | 0.49 Other | | 0.021 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7538 ave 7538 max 7538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 624654 ave 624654 max 624654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624654 Ave neighs/atom = 156.163 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.15747088869, Press = 63.0824104823034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8441.622 -8441.622 -8591.1893 -8591.1893 289.34818 289.34818 83328.914 83328.914 659.30085 659.30085 21000 -8461.1575 -8461.1575 -8611.2488 -8611.2488 290.3617 290.3617 83675.687 83675.687 -512.72983 -512.72983 Loop time of 53.9477 on 1 procs for 1000 steps with 4000 atoms Performance: 1.602 ns/day, 14.985 hours/ns, 18.536 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.267 | 53.267 | 53.267 | 0.0 | 98.74 Neigh | 0.13295 | 0.13295 | 0.13295 | 0.0 | 0.25 Comm | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37617 | 0.37617 | 0.37617 | 0.0 | 0.70 Other | | 0.02119 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7519 ave 7519 max 7519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622950 ave 622950 max 622950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622950 Ave neighs/atom = 155.738 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.19754934613, Press = 62.662913532122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8461.1575 -8461.1575 -8611.2488 -8611.2488 290.3617 290.3617 83675.687 83675.687 -512.72983 -512.72983 22000 -8480.1263 -8480.1263 -8631.8484 -8631.8484 293.5168 293.5168 84021.705 84021.705 669.66311 669.66311 Loop time of 53.6435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.611 ns/day, 14.901 hours/ns, 18.642 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.064 | 53.064 | 53.064 | 0.0 | 98.92 Neigh | 0.11247 | 0.11247 | 0.11247 | 0.0 | 0.21 Comm | 0.083857 | 0.083857 | 0.083857 | 0.0 | 0.16 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.32176 | 0.32176 | 0.32176 | 0.0 | 0.60 Other | | 0.06109 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7526 ave 7526 max 7526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620382 ave 620382 max 620382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620382 Ave neighs/atom = 155.095 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.155560843956, Press = 59.1939682301422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8480.1263 -8480.1263 -8631.8484 -8631.8484 293.5168 293.5168 84021.705 84021.705 669.66311 669.66311 23000 -8506.6107 -8506.6107 -8657.5693 -8657.5693 292.03969 292.03969 84290.654 84290.654 1350.2903 1350.2903 Loop time of 54.0551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.015 hours/ns, 18.500 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.572 | 53.572 | 53.572 | 0.0 | 99.11 Neigh | 0.11745 | 0.11745 | 0.11745 | 0.0 | 0.22 Comm | 0.11107 | 0.11107 | 0.11107 | 0.0 | 0.21 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.23385 | 0.23385 | 0.23385 | 0.0 | 0.43 Other | | 0.0209 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7527 ave 7527 max 7527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618240 ave 618240 max 618240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618240 Ave neighs/atom = 154.56 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177892065257, Press = 58.1163948306858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8506.6107 -8506.6107 -8657.5693 -8657.5693 292.03969 292.03969 84290.654 84290.654 1350.2903 1350.2903 24000 -8519.6328 -8519.6328 -8672.859 -8672.859 296.42649 296.42649 84435.003 84435.003 1762.5208 1762.5208 Loop time of 64.2299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.345 ns/day, 17.842 hours/ns, 15.569 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.458 | 63.458 | 63.458 | 0.0 | 98.80 Neigh | 0.13417 | 0.13417 | 0.13417 | 0.0 | 0.21 Comm | 0.15141 | 0.15141 | 0.15141 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46536 | 0.46536 | 0.46536 | 0.0 | 0.72 Other | | 0.02102 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7521 ave 7521 max 7521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617022 ave 617022 max 617022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617022 Ave neighs/atom = 154.256 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.16810351964, Press = 54.3188979327377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8519.6328 -8519.6328 -8672.859 -8672.859 296.42649 296.42649 84435.003 84435.003 1762.5208 1762.5208 25000 -8528.4017 -8528.4017 -8679.3075 -8679.3075 291.93745 291.93745 84585.697 84585.697 4.1571095 4.1571095 Loop time of 65.8701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.297 hours/ns, 15.181 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.148 | 65.148 | 65.148 | 0.0 | 98.90 Neigh | 0.11933 | 0.11933 | 0.11933 | 0.0 | 0.18 Comm | 0.18018 | 0.18018 | 0.18018 | 0.0 | 0.27 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.36152 | 0.36152 | 0.36152 | 0.0 | 0.55 Other | | 0.06096 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616070 ave 616070 max 616070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616070 Ave neighs/atom = 154.018 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.164853491585, Press = 51.5008343338296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8528.4017 -8528.4017 -8679.3075 -8679.3075 291.93745 291.93745 84585.697 84585.697 4.1571095 4.1571095 26000 -8540.6133 -8540.6133 -8691.3726 -8691.3726 291.65408 291.65408 84657.828 84657.828 1737.5618 1737.5618 Loop time of 59.5585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.451 ns/day, 16.544 hours/ns, 16.790 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.731 | 58.731 | 58.731 | 0.0 | 98.61 Neigh | 0.099087 | 0.099087 | 0.099087 | 0.0 | 0.17 Comm | 0.1806 | 0.1806 | 0.1806 | 0.0 | 0.30 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.46606 | 0.46606 | 0.46606 | 0.0 | 0.78 Other | | 0.08126 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7506 ave 7506 max 7506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615850 ave 615850 max 615850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615850 Ave neighs/atom = 153.963 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.152044285872, Press = 49.7712120717032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8540.6133 -8540.6133 -8691.3726 -8691.3726 291.65408 291.65408 84657.828 84657.828 1737.5618 1737.5618 27000 -8539.3803 -8539.3803 -8693.3527 -8693.3527 297.87009 297.87009 84740.502 84740.502 774.93237 774.93237 Loop time of 63.1838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.551 hours/ns, 15.827 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.571 | 62.571 | 62.571 | 0.0 | 99.03 Neigh | 0.098748 | 0.098748 | 0.098748 | 0.0 | 0.16 Comm | 0.10957 | 0.10957 | 0.10957 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34636 | 0.34636 | 0.34636 | 0.0 | 0.55 Other | | 0.0577 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7515 ave 7515 max 7515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615448 ave 615448 max 615448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615448 Ave neighs/atom = 153.862 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.162025882923, Press = 47.9842242688189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8539.3803 -8539.3803 -8693.3527 -8693.3527 297.87009 297.87009 84740.502 84740.502 774.93237 774.93237 28000 -8557.3343 -8557.3343 -8708.1133 -8708.1133 291.69219 291.69219 84884.58 84884.58 1887.726 1887.726 Loop time of 58.9859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.465 ns/day, 16.385 hours/ns, 16.953 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.326 | 58.326 | 58.326 | 0.0 | 98.88 Neigh | 0.093178 | 0.093178 | 0.093178 | 0.0 | 0.16 Comm | 0.11035 | 0.11035 | 0.11035 | 0.0 | 0.19 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35321 | 0.35321 | 0.35321 | 0.0 | 0.60 Other | | 0.1033 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7508 ave 7508 max 7508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614648 ave 614648 max 614648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614648 Ave neighs/atom = 153.662 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.168602278175, Press = 45.0835859593313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8557.3343 -8557.3343 -8708.1133 -8708.1133 291.69219 291.69219 84884.58 84884.58 1887.726 1887.726 29000 -8555.5078 -8555.5078 -8708.1436 -8708.1436 295.28423 295.28423 84976.939 84976.939 -2095.3377 -2095.3377 Loop time of 62.7045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.378 ns/day, 17.418 hours/ns, 15.948 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.893 | 61.893 | 61.893 | 0.0 | 98.71 Neigh | 0.11892 | 0.11892 | 0.11892 | 0.0 | 0.19 Comm | 0.1696 | 0.1696 | 0.1696 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48234 | 0.48234 | 0.48234 | 0.0 | 0.77 Other | | 0.04093 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7475 ave 7475 max 7475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613314 ave 613314 max 613314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613314 Ave neighs/atom = 153.328 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.161118568544, Press = 43.4465457801327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8555.5078 -8555.5078 -8708.1436 -8708.1436 295.28423 295.28423 84976.939 84976.939 -2095.3377 -2095.3377 30000 -8573.2881 -8573.2881 -8722.1942 -8722.1942 288.06885 288.06885 85032.873 85032.873 523.89699 523.89699 Loop time of 62.2608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.388 ns/day, 17.295 hours/ns, 16.061 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.527 | 61.527 | 61.527 | 0.0 | 98.82 Neigh | 0.1012 | 0.1012 | 0.1012 | 0.0 | 0.16 Comm | 0.10964 | 0.10964 | 0.10964 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48222 | 0.48222 | 0.48222 | 0.0 | 0.77 Other | | 0.04068 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7488 ave 7488 max 7488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613204 ave 613204 max 613204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613204 Ave neighs/atom = 153.301 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.145697611735, Press = 41.9945122520001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8573.2881 -8573.2881 -8722.1942 -8722.1942 288.06885 288.06885 85032.873 85032.873 523.89699 523.89699 31000 -8573.329 -8573.329 -8724.1991 -8724.1991 291.86832 291.86832 85156.218 85156.218 4003.9063 4003.9063 Loop time of 60.0699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.686 hours/ns, 16.647 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.424 | 59.424 | 59.424 | 0.0 | 98.92 Neigh | 0.13441 | 0.13441 | 0.13441 | 0.0 | 0.22 Comm | 0.10937 | 0.10937 | 0.10937 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38189 | 0.38189 | 0.38189 | 0.0 | 0.64 Other | | 0.02057 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7454 ave 7454 max 7454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611930 ave 611930 max 611930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611930 Ave neighs/atom = 152.982 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177069288596, Press = 40.7232863851414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8573.329 -8573.329 -8724.1991 -8724.1991 291.86832 291.86832 85156.218 85156.218 4003.9063 4003.9063 32000 -8588.5713 -8588.5713 -8739.0279 -8739.0279 291.06831 291.06831 85395.355 85395.355 -1133.4956 -1133.4956 Loop time of 59.7693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.603 hours/ns, 16.731 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.108 | 59.108 | 59.108 | 0.0 | 98.89 Neigh | 0.076673 | 0.076673 | 0.076673 | 0.0 | 0.13 Comm | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39455 | 0.39455 | 0.39455 | 0.0 | 0.66 Other | | 0.04072 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7450 ave 7450 max 7450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610534 ave 610534 max 610534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610534 Ave neighs/atom = 152.633 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135332240308, Press = 39.9402476763962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8588.5713 -8588.5713 -8739.0279 -8739.0279 291.06831 291.06831 85395.355 85395.355 -1133.4956 -1133.4956 33000 -8591.4684 -8591.4684 -8743.824 -8743.824 294.74217 294.74217 85661.815 85661.815 2130.0466 2130.0466 Loop time of 59.9907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.440 ns/day, 16.664 hours/ns, 16.669 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.339 | 59.339 | 59.339 | 0.0 | 98.91 Neigh | 0.10864 | 0.10864 | 0.10864 | 0.0 | 0.18 Comm | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35284 | 0.35284 | 0.35284 | 0.0 | 0.59 Other | | 0.04095 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609180 ave 609180 max 609180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609180 Ave neighs/atom = 152.295 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.186694090531, Press = 38.862776524905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8591.4684 -8591.4684 -8743.824 -8743.824 294.74217 294.74217 85661.815 85661.815 2130.0466 2130.0466 34000 -8605.215 -8605.215 -8758.7815 -8758.7815 297.08495 297.08495 85830.973 85830.973 -2461.0397 -2461.0397 Loop time of 59.3033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.457 ns/day, 16.473 hours/ns, 16.862 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.672 | 58.672 | 58.672 | 0.0 | 98.94 Neigh | 0.1892 | 0.1892 | 0.1892 | 0.0 | 0.32 Comm | 0.089237 | 0.089237 | 0.089237 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33273 | 0.33273 | 0.33273 | 0.0 | 0.56 Other | | 0.02021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608736 ave 608736 max 608736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608736 Ave neighs/atom = 152.184 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136498751347, Press = 37.3580874390658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8605.215 -8605.215 -8758.7815 -8758.7815 297.08495 297.08495 85830.973 85830.973 -2461.0397 -2461.0397 35000 -8624.6137 -8624.6137 -8772.8481 -8772.8481 286.76944 286.76944 86013.21 86013.21 -2085.6051 -2085.6051 Loop time of 59.0698 on 1 procs for 1000 steps with 4000 atoms Performance: 1.463 ns/day, 16.408 hours/ns, 16.929 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.449 | 58.449 | 58.449 | 0.0 | 98.95 Neigh | 0.13493 | 0.13493 | 0.13493 | 0.0 | 0.23 Comm | 0.10921 | 0.10921 | 0.10921 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31589 | 0.31589 | 0.31589 | 0.0 | 0.53 Other | | 0.06088 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7392 ave 7392 max 7392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606148 ave 606148 max 606148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606148 Ave neighs/atom = 151.537 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.190333889394, Press = 36.256719672168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8624.6137 -8624.6137 -8772.8481 -8772.8481 286.76944 286.76944 86013.21 86013.21 -2085.6051 -2085.6051 36000 -8625.8702 -8625.8702 -8778.4879 -8778.4879 295.24924 295.24924 86189.262 86189.262 181.10762 181.10762 Loop time of 59.7081 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.586 hours/ns, 16.748 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.964 | 58.964 | 58.964 | 0.0 | 98.75 Neigh | 0.15372 | 0.15372 | 0.15372 | 0.0 | 0.26 Comm | 0.20901 | 0.20901 | 0.20901 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34027 | 0.34027 | 0.34027 | 0.0 | 0.57 Other | | 0.04061 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7391 ave 7391 max 7391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605034 ave 605034 max 605034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605034 Ave neighs/atom = 151.258 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154622068649, Press = 34.6669885157984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8625.8702 -8625.8702 -8778.4879 -8778.4879 295.24924 295.24924 86189.262 86189.262 181.10762 181.10762 37000 -8644.4009 -8644.4009 -8797.2051 -8797.2051 295.6102 295.6102 86432.488 86432.488 -1103.4325 -1103.4325 Loop time of 60.5503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.427 ns/day, 16.820 hours/ns, 16.515 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.685 | 59.685 | 59.685 | 0.0 | 98.57 Neigh | 0.10569 | 0.10569 | 0.10569 | 0.0 | 0.17 Comm | 0.1292 | 0.1292 | 0.1292 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.58968 | 0.58968 | 0.58968 | 0.0 | 0.97 Other | | 0.0408 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603958 ave 603958 max 603958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603958 Ave neighs/atom = 150.989 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.172912425038, Press = 34.0923100359315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8644.4009 -8644.4009 -8797.2051 -8797.2051 295.6102 295.6102 86432.488 86432.488 -1103.4325 -1103.4325 38000 -8643.3379 -8643.3379 -8796.9826 -8796.9826 297.23613 297.23613 86540.889 86540.889 778.34554 778.34554 Loop time of 57.3295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.925 hours/ns, 17.443 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.735 | 56.735 | 56.735 | 0.0 | 98.96 Neigh | 0.038866 | 0.038866 | 0.038866 | 0.0 | 0.07 Comm | 0.12884 | 0.12884 | 0.12884 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38519 | 0.38519 | 0.38519 | 0.0 | 0.67 Other | | 0.04109 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7381 ave 7381 max 7381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603020 ave 603020 max 603020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603020 Ave neighs/atom = 150.755 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.162908661647, Press = 32.3797528533905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8643.3379 -8643.3379 -8796.9826 -8796.9826 297.23613 297.23613 86540.889 86540.889 778.34554 778.34554 39000 -8654.9646 -8654.9646 -8806.699 -8806.699 293.54043 293.54043 86598.437 86598.437 528.41311 528.41311 Loop time of 59.1304 on 1 procs for 1000 steps with 4000 atoms Performance: 1.461 ns/day, 16.425 hours/ns, 16.912 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.413 | 58.413 | 58.413 | 0.0 | 98.79 Neigh | 0.096102 | 0.096102 | 0.096102 | 0.0 | 0.16 Comm | 0.10896 | 0.10896 | 0.10896 | 0.0 | 0.18 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.39181 | 0.39181 | 0.39181 | 0.0 | 0.66 Other | | 0.1208 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602258 ave 602258 max 602258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602258 Ave neighs/atom = 150.565 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.167092857908, Press = 32.2346089543701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8654.9646 -8654.9646 -8806.699 -8806.699 293.54043 293.54043 86598.437 86598.437 528.41311 528.41311 40000 -8659.3622 -8659.3622 -8812.719 -8812.719 296.67909 296.67909 86760.798 86760.798 -158.32146 -158.32146 Loop time of 57.9126 on 1 procs for 1000 steps with 4000 atoms Performance: 1.492 ns/day, 16.087 hours/ns, 17.267 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.184 | 57.184 | 57.184 | 0.0 | 98.74 Neigh | 0.095496 | 0.095496 | 0.095496 | 0.0 | 0.16 Comm | 0.10905 | 0.10905 | 0.10905 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46279 | 0.46279 | 0.46279 | 0.0 | 0.80 Other | | 0.06081 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7369 ave 7369 max 7369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602178 ave 602178 max 602178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602178 Ave neighs/atom = 150.544 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.163876186107, Press = 31.760504157742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8659.3622 -8659.3622 -8812.719 -8812.719 296.67909 296.67909 86760.798 86760.798 -158.32146 -158.32146 41000 -8666.0889 -8666.0889 -8819.2343 -8819.2343 296.27011 296.27011 86790.1 86790.1 1815.3361 1815.3361 Loop time of 55.088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.568 ns/day, 15.302 hours/ns, 18.153 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.428 | 54.428 | 54.428 | 0.0 | 98.80 Neigh | 0.057726 | 0.057726 | 0.057726 | 0.0 | 0.10 Comm | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45272 | 0.45272 | 0.45272 | 0.0 | 0.82 Other | | 0.04076 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7389 ave 7389 max 7389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 600968 ave 600968 max 600968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600968 Ave neighs/atom = 150.242 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.162388580979, Press = 30.880847574152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8666.0889 -8666.0889 -8819.2343 -8819.2343 296.27011 296.27011 86790.1 86790.1 1815.3361 1815.3361 42000 -8674.1501 -8674.1501 -8823.5848 -8823.5848 289.0914 289.0914 86919.642 86919.642 -113.31174 -113.31174 Loop time of 55.3848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.560 ns/day, 15.385 hours/ns, 18.056 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.72 | 54.72 | 54.72 | 0.0 | 98.80 Neigh | 0.076282 | 0.076282 | 0.076282 | 0.0 | 0.14 Comm | 0.12611 | 0.12611 | 0.12611 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40181 | 0.40181 | 0.40181 | 0.0 | 0.73 Other | | 0.06093 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7367 ave 7367 max 7367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 600666 ave 600666 max 600666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600666 Ave neighs/atom = 150.167 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.168241322945, Press = 29.6297124438043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8674.1501 -8674.1501 -8823.5848 -8823.5848 289.0914 289.0914 86919.642 86919.642 -113.31174 -113.31174 43000 -8669.6397 -8669.6397 -8819.5772 -8819.5772 290.06413 290.06413 86994.532 86994.532 -4853.031 -4853.031 Loop time of 54.4404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.122 hours/ns, 18.369 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.84 | 53.84 | 53.84 | 0.0 | 98.90 Neigh | 0.017447 | 0.017447 | 0.017447 | 0.0 | 0.03 Comm | 0.10855 | 0.10855 | 0.10855 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37372 | 0.37372 | 0.37372 | 0.0 | 0.69 Other | | 0.1009 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 599720 ave 599720 max 599720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 599720 Ave neighs/atom = 149.93 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.158510897089, Press = 28.8391037306852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8669.6397 -8669.6397 -8819.5772 -8819.5772 290.06413 290.06413 86994.532 86994.532 -4853.031 -4853.031 44000 -8677.7779 -8677.7779 -8826.4501 -8826.4501 287.61636 287.61636 87056.661 87056.661 -6985.0776 -6985.0776 Loop time of 56.3299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.534 ns/day, 15.647 hours/ns, 17.753 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.779 | 55.779 | 55.779 | 0.0 | 99.02 Neigh | 0.077236 | 0.077236 | 0.077236 | 0.0 | 0.14 Comm | 0.08925 | 0.08925 | 0.08925 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32216 | 0.32216 | 0.32216 | 0.0 | 0.57 Other | | 0.06227 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7352 ave 7352 max 7352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 599784 ave 599784 max 599784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 599784 Ave neighs/atom = 149.946 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.166065806146, Press = 27.7413875369711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8677.7779 -8677.7779 -8826.4501 -8826.4501 287.61636 287.61636 87056.661 87056.661 -6985.0776 -6985.0776 45000 -8674.7974 -8674.7974 -8827.9882 -8827.9882 296.35783 296.35783 87074.389 87074.389 2136.3213 2136.3213 Loop time of 55.3397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.561 ns/day, 15.372 hours/ns, 18.070 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.639 | 54.639 | 54.639 | 0.0 | 98.73 Neigh | 0.097914 | 0.097914 | 0.097914 | 0.0 | 0.18 Comm | 0.10674 | 0.10674 | 0.10674 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41472 | 0.41472 | 0.41472 | 0.0 | 0.75 Other | | 0.08173 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 599524 ave 599524 max 599524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 599524 Ave neighs/atom = 149.881 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.164456104055, Press = 28.5478014623137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8674.7974 -8674.7974 -8827.9882 -8827.9882 296.35783 296.35783 87074.389 87074.389 2136.3213 2136.3213 46000 -8683.4234 -8683.4234 -8832.2066 -8832.2066 287.83136 287.83136 87128.638 87128.638 1081.2742 1081.2742 Loop time of 56.7989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.521 ns/day, 15.777 hours/ns, 17.606 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.184 | 56.184 | 56.184 | 0.0 | 98.92 Neigh | 0.058981 | 0.058981 | 0.058981 | 0.0 | 0.10 Comm | 0.12305 | 0.12305 | 0.12305 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39253 | 0.39253 | 0.39253 | 0.0 | 0.69 Other | | 0.04082 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7365 ave 7365 max 7365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 599450 ave 599450 max 599450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 599450 Ave neighs/atom = 149.863 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.15859802499, Press = 26.4956555305243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8683.4234 -8683.4234 -8832.2066 -8832.2066 287.83136 287.83136 87128.638 87128.638 1081.2742 1081.2742 47000 -8683.9059 -8683.9059 -8835.5578 -8835.5578 293.38086 293.38086 87190.865 87190.865 664.60263 664.60263 Loop time of 55.1172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.568 ns/day, 15.310 hours/ns, 18.143 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.398 | 54.398 | 54.398 | 0.0 | 98.69 Neigh | 0.074439 | 0.074439 | 0.074439 | 0.0 | 0.14 Comm | 0.12734 | 0.12734 | 0.12734 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43674 | 0.43674 | 0.43674 | 0.0 | 0.79 Other | | 0.08096 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7373 ave 7373 max 7373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598524 ave 598524 max 598524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598524 Ave neighs/atom = 149.631 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.167069731046, Press = 25.7849579373801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8683.9059 -8683.9059 -8835.5578 -8835.5578 293.38086 293.38086 87190.865 87190.865 664.60263 664.60263 48000 -8693.9665 -8693.9665 -8846.9648 -8846.9648 295.98541 295.98541 87251.79 87251.79 2581.1161 2581.1161 Loop time of 56.9392 on 1 procs for 1000 steps with 4000 atoms Performance: 1.517 ns/day, 15.816 hours/ns, 17.563 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.223 | 56.223 | 56.223 | 0.0 | 98.74 Neigh | 0.058983 | 0.058983 | 0.058983 | 0.0 | 0.10 Comm | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.508 | 0.508 | 0.508 | 0.0 | 0.89 Other | | 0.04065 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7390 ave 7390 max 7390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598254 ave 598254 max 598254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598254 Ave neighs/atom = 149.564 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.153195709416, Press = 26.4384343610894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8693.9665 -8693.9665 -8846.9648 -8846.9648 295.98541 295.98541 87251.79 87251.79 2581.1161 2581.1161 49000 -8703.5589 -8703.5589 -8853.4969 -8853.4969 290.06518 290.06518 87476.801 87476.801 -1456.1731 -1456.1731 Loop time of 53.9094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.603 ns/day, 14.975 hours/ns, 18.550 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.382 | 53.382 | 53.382 | 0.0 | 99.02 Neigh | 0.033937 | 0.033937 | 0.033937 | 0.0 | 0.06 Comm | 0.14914 | 0.14914 | 0.14914 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30355 | 0.30355 | 0.30355 | 0.0 | 0.56 Other | | 0.04086 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 597024 ave 597024 max 597024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597024 Ave neighs/atom = 149.256 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.174496823974, Press = 24.5884290315759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8703.5589 -8703.5589 -8853.4969 -8853.4969 290.06518 290.06518 87476.801 87476.801 -1456.1731 -1456.1731 50000 -8703.6611 -8703.6611 -8855.5744 -8855.5744 293.88661 293.88661 87537.954 87537.954 -477.55164 -477.55164 Loop time of 55.4558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.404 hours/ns, 18.032 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.607 | 54.607 | 54.607 | 0.0 | 98.47 Neigh | 0.077036 | 0.077036 | 0.077036 | 0.0 | 0.14 Comm | 0.14897 | 0.14897 | 0.14897 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52178 | 0.52178 | 0.52178 | 0.0 | 0.94 Other | | 0.1009 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596834 ave 596834 max 596834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596834 Ave neighs/atom = 149.208 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.158759088326, Press = 24.5131524432577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8703.6611 -8703.6611 -8855.5744 -8855.5744 293.88661 293.88661 87537.954 87537.954 -477.55164 -477.55164 51000 -8715.0843 -8715.0843 -8866.0163 -8866.0163 291.98818 291.98818 87613.233 87613.233 -2285.4825 -2285.4825 Loop time of 54.8025 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.223 hours/ns, 18.247 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.13 | 54.13 | 54.13 | 0.0 | 98.77 Neigh | 0.13108 | 0.13108 | 0.13108 | 0.0 | 0.24 Comm | 0.10882 | 0.10882 | 0.10882 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3716 | 0.3716 | 0.3716 | 0.0 | 0.68 Other | | 0.06084 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595922 ave 595922 max 595922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595922 Ave neighs/atom = 148.981 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.16558419398, Press = 23.2733764803464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8715.0843 -8715.0843 -8866.0163 -8866.0163 291.98818 291.98818 87613.233 87613.233 -2285.4825 -2285.4825 52000 -8714.3448 -8714.3448 -8864.8934 -8864.8934 291.24644 291.24644 87735.442 87735.442 -1833.4198 -1833.4198 Loop time of 55.6829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.552 ns/day, 15.467 hours/ns, 17.959 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.972 | 54.972 | 54.972 | 0.0 | 98.72 Neigh | 0.098499 | 0.098499 | 0.098499 | 0.0 | 0.18 Comm | 0.068248 | 0.068248 | 0.068248 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50334 | 0.50334 | 0.50334 | 0.0 | 0.90 Other | | 0.04063 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595926 ave 595926 max 595926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595926 Ave neighs/atom = 148.982 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.16517009896, Press = 22.9820001035567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8714.3448 -8714.3448 -8864.8934 -8864.8934 291.24644 291.24644 87735.442 87735.442 -1833.4198 -1833.4198 53000 -8719.3105 -8719.3105 -8871.3788 -8871.3788 294.18644 294.18644 87737.816 87737.816 -1162.691 -1162.691 Loop time of 56.1553 on 1 procs for 1000 steps with 4000 atoms Performance: 1.539 ns/day, 15.599 hours/ns, 17.808 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.616 | 55.616 | 55.616 | 0.0 | 99.04 Neigh | 0.058564 | 0.058564 | 0.058564 | 0.0 | 0.10 Comm | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34134 | 0.34134 | 0.34134 | 0.0 | 0.61 Other | | 0.03089 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595530 ave 595530 max 595530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595530 Ave neighs/atom = 148.882 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.162283104037, Press = 22.628873485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8719.3105 -8719.3105 -8871.3788 -8871.3788 294.18644 294.18644 87737.816 87737.816 -1162.691 -1162.691 54000 -8722.4971 -8722.4971 -8875.5313 -8875.5313 296.05506 296.05506 87756.647 87756.647 1570.2492 1570.2492 Loop time of 56.4818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.530 ns/day, 15.689 hours/ns, 17.705 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.86 | 55.86 | 55.86 | 0.0 | 98.90 Neigh | 0.059018 | 0.059018 | 0.059018 | 0.0 | 0.10 Comm | 0.15893 | 0.15893 | 0.15893 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34231 | 0.34231 | 0.34231 | 0.0 | 0.61 Other | | 0.06103 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7392 ave 7392 max 7392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594940 ave 594940 max 594940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594940 Ave neighs/atom = 148.735 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.164020488936, Press = 22.6155928924974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8722.4971 -8722.4971 -8875.5313 -8875.5313 296.05506 296.05506 87756.647 87756.647 1570.2492 1570.2492 55000 -8730.5434 -8730.5434 -8880.7672 -8880.7672 290.61816 290.61816 87834.223 87834.223 -265.39559 -265.39559 Loop time of 55.029 on 1 procs for 1000 steps with 4000 atoms Performance: 1.570 ns/day, 15.286 hours/ns, 18.172 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.372 | 54.372 | 54.372 | 0.0 | 98.81 Neigh | 0.039033 | 0.039033 | 0.039033 | 0.0 | 0.07 Comm | 0.068579 | 0.068579 | 0.068579 | 0.0 | 0.12 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.50825 | 0.50825 | 0.50825 | 0.0 | 0.92 Other | | 0.04089 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594400 ave 594400 max 594400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594400 Ave neighs/atom = 148.6 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.16053758852, Press = 22.0860542503032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8730.5434 -8730.5434 -8880.7672 -8880.7672 290.61816 290.61816 87834.223 87834.223 -265.39559 -265.39559 56000 -8732.7772 -8732.7772 -8884.7357 -8884.7357 293.97417 293.97417 87866.539 87866.539 586.67703 586.67703 Loop time of 54.5212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.145 hours/ns, 18.342 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.99 | 53.99 | 53.99 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10837 | 0.10837 | 0.10837 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38182 | 0.38182 | 0.38182 | 0.0 | 0.70 Other | | 0.04101 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7380 ave 7380 max 7380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594716 ave 594716 max 594716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594716 Ave neighs/atom = 148.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.161851958248, Press = 21.6019807308499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8732.7772 -8732.7772 -8884.7357 -8884.7357 293.97417 293.97417 87866.539 87866.539 586.67703 586.67703 57000 -8739.9339 -8739.9339 -8889.093 -8889.093 288.55843 288.55843 87997.989 87997.989 -519.05159 -519.05159 Loop time of 54.4741 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.132 hours/ns, 18.357 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.885 | 53.885 | 53.885 | 0.0 | 98.92 Neigh | 0.058808 | 0.058808 | 0.058808 | 0.0 | 0.11 Comm | 0.088627 | 0.088627 | 0.088627 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38101 | 0.38101 | 0.38101 | 0.0 | 0.70 Other | | 0.06074 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7383 ave 7383 max 7383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593622 ave 593622 max 593622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593622 Ave neighs/atom = 148.405 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165022723735, Press = 21.0554469467207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8739.9339 -8739.9339 -8889.093 -8889.093 288.55843 288.55843 87997.989 87997.989 -519.05159 -519.05159 58000 -8746.678 -8746.678 -8897.6497 -8897.6497 292.06498 292.06498 87999.19 87999.19 51.031111 51.031111 Loop time of 55.6973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.471 hours/ns, 17.954 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.03 | 55.03 | 55.03 | 0.0 | 98.80 Neigh | 0.075129 | 0.075129 | 0.075129 | 0.0 | 0.13 Comm | 0.10939 | 0.10939 | 0.10939 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46224 | 0.46224 | 0.46224 | 0.0 | 0.83 Other | | 0.02091 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593880 ave 593880 max 593880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593880 Ave neighs/atom = 148.47 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.162266248306, Press = 20.395511842687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8746.678 -8746.678 -8897.6497 -8897.6497 292.06498 292.06498 87999.19 87999.19 51.031111 51.031111 59000 -8746.4054 -8746.4054 -8899.8061 -8899.8061 296.76399 296.76399 88115.426 88115.426 -1369.7466 -1369.7466 Loop time of 53.8909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.603 ns/day, 14.970 hours/ns, 18.556 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.287 | 53.287 | 53.287 | 0.0 | 98.88 Neigh | 0.073046 | 0.073046 | 0.073046 | 0.0 | 0.14 Comm | 0.16887 | 0.16887 | 0.16887 | 0.0 | 0.31 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.32141 | 0.32141 | 0.32141 | 0.0 | 0.60 Other | | 0.04061 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7401 ave 7401 max 7401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593036 ave 593036 max 593036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593036 Ave neighs/atom = 148.259 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.170624097377, Press = 20.6800204058084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8746.4054 -8746.4054 -8899.8061 -8899.8061 296.76399 296.76399 88115.426 88115.426 -1369.7466 -1369.7466 60000 -8758.7943 -8758.7943 -8910.5124 -8910.5124 293.50908 293.50908 88233.637 88233.637 183.2159 183.2159 Loop time of 55.6809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.552 ns/day, 15.467 hours/ns, 17.959 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.974 | 54.974 | 54.974 | 0.0 | 98.73 Neigh | 0.094407 | 0.094407 | 0.094407 | 0.0 | 0.17 Comm | 0.18942 | 0.18942 | 0.18942 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38251 | 0.38251 | 0.38251 | 0.0 | 0.69 Other | | 0.04086 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7391 ave 7391 max 7391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592136 ave 592136 max 592136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592136 Ave neighs/atom = 148.034 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.18479542791, Press = 20.0959491702759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8758.7943 -8758.7943 -8910.5124 -8910.5124 293.50908 293.50908 88233.637 88233.637 183.2159 183.2159 61000 -8767.7551 -8767.7551 -8916.8238 -8916.8238 288.38358 288.38358 88405.485 88405.485 707.5356 707.5356 Loop time of 55.2659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.563 ns/day, 15.352 hours/ns, 18.094 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.533 | 54.533 | 54.533 | 0.0 | 98.67 Neigh | 0.071034 | 0.071034 | 0.071034 | 0.0 | 0.13 Comm | 0.16902 | 0.16902 | 0.16902 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47231 | 0.47231 | 0.47231 | 0.0 | 0.85 Other | | 0.02093 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7371 ave 7371 max 7371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591196 ave 591196 max 591196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591196 Ave neighs/atom = 147.799 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205653892648, Press = 20.2195333939043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8767.7551 -8767.7551 -8916.8238 -8916.8238 288.38358 288.38358 88405.485 88405.485 707.5356 707.5356 62000 -8772.0542 -8772.0542 -8921.173 -8921.173 288.48039 288.48039 88380.371 88380.371 1048.6232 1048.6232 Loop time of 55.1065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.568 ns/day, 15.307 hours/ns, 18.147 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.547 | 54.547 | 54.547 | 0.0 | 98.99 Neigh | 0.039243 | 0.039243 | 0.039243 | 0.0 | 0.07 Comm | 0.085532 | 0.085532 | 0.085532 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41359 | 0.41359 | 0.41359 | 0.0 | 0.75 Other | | 0.02085 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7405 ave 7405 max 7405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590810 ave 590810 max 590810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590810 Ave neighs/atom = 147.702 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.197506524803, Press = 19.2695561806406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8772.0542 -8772.0542 -8921.173 -8921.173 288.48039 288.48039 88380.371 88380.371 1048.6232 1048.6232 63000 -8771.2699 -8771.2699 -8925.4021 -8925.4021 298.17913 298.17913 88491.534 88491.534 1477.4126 1477.4126 Loop time of 54.2288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.064 hours/ns, 18.440 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.572 | 53.572 | 53.572 | 0.0 | 98.79 Neigh | 0.072251 | 0.072251 | 0.072251 | 0.0 | 0.13 Comm | 0.11908 | 0.11908 | 0.11908 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40177 | 0.40177 | 0.40177 | 0.0 | 0.74 Other | | 0.06337 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590122 ave 590122 max 590122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590122 Ave neighs/atom = 147.53 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.193508642977, Press = 19.2567641067051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8771.2699 -8771.2699 -8925.4021 -8925.4021 298.17913 298.17913 88491.534 88491.534 1477.4126 1477.4126 64000 -8775.1367 -8775.1367 -8927.1319 -8927.1319 294.04493 294.04493 88494.262 88494.262 709.06428 709.06428 Loop time of 55.0242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.570 ns/day, 15.284 hours/ns, 18.174 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.459 | 54.459 | 54.459 | 0.0 | 98.97 Neigh | 0.071397 | 0.071397 | 0.071397 | 0.0 | 0.13 Comm | 0.14901 | 0.14901 | 0.14901 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29415 | 0.29415 | 0.29415 | 0.0 | 0.53 Other | | 0.05062 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7389 ave 7389 max 7389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590220 ave 590220 max 590220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590220 Ave neighs/atom = 147.555 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.190469936185, Press = 19.0119907782645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8775.1367 -8775.1367 -8927.1319 -8927.1319 294.04493 294.04493 88494.262 88494.262 709.06428 709.06428 65000 -8778.7632 -8778.7632 -8932.5173 -8932.5173 297.44776 297.44776 88576.701 88576.701 -1319.7241 -1319.7241 Loop time of 54.0183 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.005 hours/ns, 18.512 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.338 | 53.338 | 53.338 | 0.0 | 98.74 Neigh | 0.064665 | 0.064665 | 0.064665 | 0.0 | 0.12 Comm | 0.14593 | 0.14593 | 0.14593 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39929 | 0.39929 | 0.39929 | 0.0 | 0.74 Other | | 0.0708 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589718 ave 589718 max 589718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589718 Ave neighs/atom = 147.429 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.184510938277, Press = 17.9100802033134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8778.7632 -8778.7632 -8932.5173 -8932.5173 297.44776 297.44776 88576.701 88576.701 -1319.7241 -1319.7241 66000 -8780.9139 -8780.9139 -8933.9549 -8933.9549 296.06831 296.06831 88618.938 88618.938 -754.70713 -754.70713 Loop time of 55.2772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.563 ns/day, 15.355 hours/ns, 18.091 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.566 | 54.566 | 54.566 | 0.0 | 98.71 Neigh | 0.090059 | 0.090059 | 0.090059 | 0.0 | 0.16 Comm | 0.1989 | 0.1989 | 0.1989 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36174 | 0.36174 | 0.36174 | 0.0 | 0.65 Other | | 0.06081 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7358 ave 7358 max 7358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589882 ave 589882 max 589882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589882 Ave neighs/atom = 147.47 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.201334555051, Press = 18.3087308891863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8780.9139 -8780.9139 -8933.9549 -8933.9549 296.06831 296.06831 88618.938 88618.938 -754.70713 -754.70713 67000 -8790.3702 -8790.3702 -8941.1601 -8941.1601 291.71341 291.71341 88603.573 88603.573 -762.76543 -762.76543 Loop time of 54.6418 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.178 hours/ns, 18.301 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.016 | 54.016 | 54.016 | 0.0 | 98.85 Neigh | 0.097983 | 0.097983 | 0.097983 | 0.0 | 0.18 Comm | 0.10927 | 0.10927 | 0.10927 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39797 | 0.39797 | 0.39797 | 0.0 | 0.73 Other | | 0.02051 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589476 ave 589476 max 589476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589476 Ave neighs/atom = 147.369 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.210475406436, Press = 17.8430385023913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8790.3702 -8790.3702 -8941.1601 -8941.1601 291.71341 291.71341 88603.573 88603.573 -762.76543 -762.76543 68000 -8786.4771 -8786.4771 -8937.5781 -8937.5781 292.31513 292.31513 88627.594 88627.594 -1757.0873 -1757.0873 Loop time of 56.2335 on 1 procs for 1000 steps with 4000 atoms Performance: 1.536 ns/day, 15.620 hours/ns, 17.783 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.518 | 55.518 | 55.518 | 0.0 | 98.73 Neigh | 0.034435 | 0.034435 | 0.034435 | 0.0 | 0.06 Comm | 0.12885 | 0.12885 | 0.12885 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45173 | 0.45173 | 0.45173 | 0.0 | 0.80 Other | | 0.1008 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7375 ave 7375 max 7375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589420 ave 589420 max 589420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589420 Ave neighs/atom = 147.355 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219942581376, Press = 17.8444469379833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8786.4771 -8786.4771 -8937.5781 -8937.5781 292.31513 292.31513 88627.594 88627.594 -1757.0873 -1757.0873 69000 -8792.1478 -8792.1478 -8942.6238 -8942.6238 291.10598 291.10598 88727.149 88727.149 -380.96937 -380.96937 Loop time of 54.7024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.195 hours/ns, 18.281 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.17 | 54.17 | 54.17 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12878 | 0.12878 | 0.12878 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38246 | 0.38246 | 0.38246 | 0.0 | 0.70 Other | | 0.02118 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589430 ave 589430 max 589430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589430 Ave neighs/atom = 147.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226319289813, Press = 17.679365211082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8792.1478 -8792.1478 -8942.6238 -8942.6238 291.10598 291.10598 88727.149 88727.149 -380.96937 -380.96937 70000 -8784.7346 -8784.7346 -8941.0002 -8941.0002 302.30636 302.30636 88691.2 88691.2 1985.6432 1985.6432 Loop time of 54.695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.193 hours/ns, 18.283 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.005 | 54.005 | 54.005 | 0.0 | 98.74 Neigh | 0.056306 | 0.056306 | 0.056306 | 0.0 | 0.10 Comm | 0.13907 | 0.13907 | 0.13907 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39306 | 0.39306 | 0.39306 | 0.0 | 0.72 Other | | 0.1011 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7389 ave 7389 max 7389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589038 ave 589038 max 589038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589038 Ave neighs/atom = 147.26 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241975271935, Press = 17.0677033581337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8784.7346 -8784.7346 -8941.0002 -8941.0002 302.30636 302.30636 88691.2 88691.2 1985.6432 1985.6432 71000 -8791.6609 -8791.6609 -8940.7165 -8940.7165 288.35819 288.35819 88751.414 88751.414 -462.09375 -462.09375 Loop time of 55.6434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.457 hours/ns, 17.972 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.134 | 55.134 | 55.134 | 0.0 | 99.08 Neigh | 0.038247 | 0.038247 | 0.038247 | 0.0 | 0.07 Comm | 0.088715 | 0.088715 | 0.088715 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29175 | 0.29175 | 0.29175 | 0.0 | 0.52 Other | | 0.09113 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7368 ave 7368 max 7368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588272 ave 588272 max 588272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588272 Ave neighs/atom = 147.068 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.254134983702, Press = 17.2185575892049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8791.6609 -8791.6609 -8940.7165 -8940.7165 288.35819 288.35819 88751.414 88751.414 -462.09375 -462.09375 72000 -8795.3452 -8795.3452 -8945.7206 -8945.7206 290.91145 290.91145 88750.424 88750.424 1165.5838 1165.5838 Loop time of 54.1839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.595 ns/day, 15.051 hours/ns, 18.456 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.626 | 53.626 | 53.626 | 0.0 | 98.97 Neigh | 0.013354 | 0.013354 | 0.013354 | 0.0 | 0.02 Comm | 0.12889 | 0.12889 | 0.12889 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37464 | 0.37464 | 0.37464 | 0.0 | 0.69 Other | | 0.04096 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7354 ave 7354 max 7354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588440 ave 588440 max 588440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588440 Ave neighs/atom = 147.11 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.272898941076, Press = 16.8155452404134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8795.3452 -8795.3452 -8945.7206 -8945.7206 290.91145 290.91145 88750.424 88750.424 1165.5838 1165.5838 73000 -8792.1325 -8792.1325 -8946.523 -8946.523 298.67874 298.67874 88800.992 88800.992 924.84376 924.84376 Loop time of 54.9401 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.261 hours/ns, 18.202 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.428 | 54.428 | 54.428 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048222 | 0.048222 | 0.048222 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4025 | 0.4025 | 0.4025 | 0.0 | 0.73 Other | | 0.06103 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7353 ave 7353 max 7353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588520 ave 588520 max 588520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588520 Ave neighs/atom = 147.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.263675015483, Press = 17.0288093597863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8792.1325 -8792.1325 -8946.523 -8946.523 298.67874 298.67874 88800.992 88800.992 924.84376 924.84376 74000 -8795.48 -8795.48 -8948.1071 -8948.1071 295.26749 295.26749 88820.212 88820.212 -805.0551 -805.0551 Loop time of 54.4242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.118 hours/ns, 18.374 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.728 | 53.728 | 53.728 | 0.0 | 98.72 Neigh | 0.035178 | 0.035178 | 0.035178 | 0.0 | 0.06 Comm | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45075 | 0.45075 | 0.45075 | 0.0 | 0.83 Other | | 0.0608 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7345 ave 7345 max 7345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587838 ave 587838 max 587838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587838 Ave neighs/atom = 146.959 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.240604285443, Press = 16.0246852269649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8795.48 -8795.48 -8948.1071 -8948.1071 295.26749 295.26749 88820.212 88820.212 -805.0551 -805.0551 75000 -8792.3088 -8792.3088 -8945.96 -8945.96 297.2487 297.2487 88801.728 88801.728 -2588.9123 -2588.9123 Loop time of 54.282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.078 hours/ns, 18.422 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.747 | 53.747 | 53.747 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18882 | 0.18882 | 0.18882 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32541 | 0.32541 | 0.32541 | 0.0 | 0.60 Other | | 0.02103 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588108 ave 588108 max 588108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588108 Ave neighs/atom = 147.027 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.244410118171, Press = 15.8532458098162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8792.3088 -8792.3088 -8945.96 -8945.96 297.2487 297.2487 88801.728 88801.728 -2588.9123 -2588.9123 76000 -8799.5523 -8799.5523 -8949.4091 -8949.4091 289.90817 289.90817 88801.792 88801.792 -313.30232 -313.30232 Loop time of 56.7972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.521 ns/day, 15.777 hours/ns, 17.606 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.156 | 56.156 | 56.156 | 0.0 | 98.87 Neigh | 0.037564 | 0.037564 | 0.037564 | 0.0 | 0.07 Comm | 0.13907 | 0.13907 | 0.13907 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40339 | 0.40339 | 0.40339 | 0.0 | 0.71 Other | | 0.06122 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588038 ave 588038 max 588038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588038 Ave neighs/atom = 147.01 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225675636433, Press = 15.8938121846061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8799.5523 -8799.5523 -8949.4091 -8949.4091 289.90817 289.90817 88801.792 88801.792 -313.30232 -313.30232 77000 -8798.3887 -8798.3887 -8950.3185 -8950.3185 293.91849 293.91849 88814.759 88814.759 862.83981 862.83981 Loop time of 59.7983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.445 ns/day, 16.611 hours/ns, 16.723 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.191 | 59.191 | 59.191 | 0.0 | 98.98 Neigh | 0.057408 | 0.057408 | 0.057408 | 0.0 | 0.10 Comm | 0.16853 | 0.16853 | 0.16853 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32104 | 0.32104 | 0.32104 | 0.0 | 0.54 Other | | 0.06075 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7354 ave 7354 max 7354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588036 ave 588036 max 588036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588036 Ave neighs/atom = 147.009 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232701610217, Press = 15.4185355866934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8798.3887 -8798.3887 -8950.3185 -8950.3185 293.91849 293.91849 88814.759 88814.759 862.83981 862.83981 78000 -8800.3421 -8800.3421 -8952.106 -8952.106 293.59768 293.59768 88823.011 88823.011 847.76904 847.76904 Loop time of 61.132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.981 hours/ns, 16.358 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.326 | 60.326 | 60.326 | 0.0 | 98.68 Neigh | 0.11561 | 0.11561 | 0.11561 | 0.0 | 0.19 Comm | 0.14855 | 0.14855 | 0.14855 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48109 | 0.48109 | 0.48109 | 0.0 | 0.79 Other | | 0.06074 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7373 ave 7373 max 7373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587682 ave 587682 max 587682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587682 Ave neighs/atom = 146.921 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.242032216698, Press = 15.5396947714776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8800.3421 -8800.3421 -8952.106 -8952.106 293.59768 293.59768 88823.011 88823.011 847.76904 847.76904 79000 -8803.8041 -8803.8041 -8952.3371 -8952.3371 287.34701 287.34701 88914.842 88914.842 -153.50019 -153.50019 Loop time of 62.4981 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.361 hours/ns, 16.000 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.834 | 61.834 | 61.834 | 0.0 | 98.94 Neigh | 0.033341 | 0.033341 | 0.033341 | 0.0 | 0.05 Comm | 0.1283 | 0.1283 | 0.1283 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42199 | 0.42199 | 0.42199 | 0.0 | 0.68 Other | | 0.0809 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7364 ave 7364 max 7364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587704 ave 587704 max 587704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587704 Ave neighs/atom = 146.926 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.250165141832, Press = 15.3270424531986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8803.8041 -8803.8041 -8952.3371 -8952.3371 287.34701 287.34701 88914.842 88914.842 -153.50019 -153.50019 80000 -8798.2782 -8798.2782 -8952.7714 -8952.7714 298.87759 298.87759 88956.128 88956.128 -1177.2056 -1177.2056 Loop time of 60.3242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.757 hours/ns, 16.577 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.719 | 59.719 | 59.719 | 0.0 | 99.00 Neigh | 0.058948 | 0.058948 | 0.058948 | 0.0 | 0.10 Comm | 0.12526 | 0.12526 | 0.12526 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28051 | 0.28051 | 0.28051 | 0.0 | 0.47 Other | | 0.1408 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7340 ave 7340 max 7340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586870 ave 586870 max 586870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586870 Ave neighs/atom = 146.718 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.258247239548, Press = 14.8320471275833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8798.2782 -8798.2782 -8952.7714 -8952.7714 298.87759 298.87759 88956.128 88956.128 -1177.2056 -1177.2056 81000 -8805.6046 -8805.6046 -8959.0769 -8959.0769 296.90268 296.90268 88974.61 88974.61 -1952.1986 -1952.1986 Loop time of 57.8608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.072 hours/ns, 17.283 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.278 | 57.278 | 57.278 | 0.0 | 98.99 Neigh | 0.056889 | 0.056889 | 0.056889 | 0.0 | 0.10 Comm | 0.14854 | 0.14854 | 0.14854 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34003 | 0.34003 | 0.34003 | 0.0 | 0.59 Other | | 0.03772 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7376 ave 7376 max 7376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588042 ave 588042 max 588042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588042 Ave neighs/atom = 147.011 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.267780177107, Press = 14.7539530105075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8805.6046 -8805.6046 -8959.0769 -8959.0769 296.90268 296.90268 88974.61 88974.61 -1952.1986 -1952.1986 82000 -8805.4951 -8805.4951 -8959.4148 -8959.4148 297.76804 297.76804 88927.106 88927.106 3721.8041 3721.8041 Loop time of 55.6445 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.457 hours/ns, 17.971 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.044 | 55.044 | 55.044 | 0.0 | 98.92 Neigh | 0.014045 | 0.014045 | 0.014045 | 0.0 | 0.03 Comm | 0.14945 | 0.14945 | 0.14945 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30906 | 0.30906 | 0.30906 | 0.0 | 0.56 Other | | 0.1283 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587354 ave 587354 max 587354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587354 Ave neighs/atom = 146.839 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.245397465214, Press = 14.9139115734665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8805.4951 -8805.4951 -8959.4148 -8959.4148 297.76804 297.76804 88927.106 88927.106 3721.8041 3721.8041 83000 -8806.4797 -8806.4797 -8959.5032 -8959.5032 296.03432 296.03432 89028.122 89028.122 -893.09293 -893.09293 Loop time of 66.224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.396 hours/ns, 15.100 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.419 | 65.419 | 65.419 | 0.0 | 98.78 Neigh | 0.041617 | 0.041617 | 0.041617 | 0.0 | 0.06 Comm | 0.13792 | 0.13792 | 0.13792 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.58951 | 0.58951 | 0.58951 | 0.0 | 0.89 Other | | 0.03559 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7342 ave 7342 max 7342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587418 ave 587418 max 587418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587418 Ave neighs/atom = 146.855 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.253376506722, Press = 14.4400122186056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8806.4797 -8806.4797 -8959.5032 -8959.5032 296.03432 296.03432 89028.122 89028.122 -893.09293 -893.09293 84000 -8807.4259 -8807.4259 -8959.6422 -8959.6422 294.47261 294.47261 88944.497 88944.497 1462.0053 1462.0053 Loop time of 67.1256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.287 ns/day, 18.646 hours/ns, 14.897 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.503 | 66.503 | 66.503 | 0.0 | 99.07 Neigh | 0.058945 | 0.058945 | 0.058945 | 0.0 | 0.09 Comm | 0.14161 | 0.14161 | 0.14161 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36088 | 0.36088 | 0.36088 | 0.0 | 0.54 Other | | 0.06063 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587198 ave 587198 max 587198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587198 Ave neighs/atom = 146.799 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.251675481795, Press = 14.4119736811328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8807.4259 -8807.4259 -8959.6422 -8959.6422 294.47261 294.47261 88944.497 88944.497 1462.0053 1462.0053 85000 -8815.9037 -8815.9037 -8963.8354 -8963.8354 286.18391 286.18391 89001.814 89001.814 -1547.4404 -1547.4404 Loop time of 68.3931 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 18.998 hours/ns, 14.621 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.466 | 67.466 | 67.466 | 0.0 | 98.64 Neigh | 0.056511 | 0.056511 | 0.056511 | 0.0 | 0.08 Comm | 0.19111 | 0.19111 | 0.19111 | 0.0 | 0.28 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.59857 | 0.59857 | 0.59857 | 0.0 | 0.88 Other | | 0.08096 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7344 ave 7344 max 7344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587168 ave 587168 max 587168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587168 Ave neighs/atom = 146.792 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.238403904254, Press = 14.0699456684946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8815.9037 -8815.9037 -8963.8354 -8963.8354 286.18391 286.18391 89001.814 89001.814 -1547.4404 -1547.4404 86000 -8809.5239 -8809.5239 -8962.1856 -8962.1856 295.33442 295.33442 88976.527 88976.527 4584.6788 4584.6788 Loop time of 67.7452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.818 hours/ns, 14.761 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.929 | 66.929 | 66.929 | 0.0 | 98.80 Neigh | 0.12205 | 0.12205 | 0.12205 | 0.0 | 0.18 Comm | 0.17811 | 0.17811 | 0.17811 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44598 | 0.44598 | 0.44598 | 0.0 | 0.66 Other | | 0.06966 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586930 ave 586930 max 586930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586930 Ave neighs/atom = 146.732 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223547034491, Press = 13.969754273576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8809.5239 -8809.5239 -8962.1856 -8962.1856 295.33442 295.33442 88976.527 88976.527 4584.6788 4584.6788 87000 -8809.6629 -8809.6629 -8963.923 -8963.923 298.42673 298.42673 89033.948 89033.948 -1128.6618 -1128.6618 Loop time of 67.6344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.277 ns/day, 18.787 hours/ns, 14.785 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.021 | 67.021 | 67.021 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097267 | 0.097267 | 0.097267 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44023 | 0.44023 | 0.44023 | 0.0 | 0.65 Other | | 0.07554 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7342 ave 7342 max 7342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587492 ave 587492 max 587492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587492 Ave neighs/atom = 146.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22326507539, Press = 13.256923307106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8809.6629 -8809.6629 -8963.923 -8963.923 298.42673 298.42673 89033.948 89033.948 -1128.6618 -1128.6618 88000 -8812.5342 -8812.5342 -8964.2003 -8964.2003 293.40838 293.40838 88932.644 88932.644 2470.0681 2470.0681 Loop time of 67.836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.843 hours/ns, 14.741 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.82 | 66.82 | 66.82 | 0.0 | 98.50 Neigh | 0.058867 | 0.058867 | 0.058867 | 0.0 | 0.09 Comm | 0.23838 | 0.23838 | 0.23838 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.56769 | 0.56769 | 0.56769 | 0.0 | 0.84 Other | | 0.1508 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7343 ave 7343 max 7343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587016 ave 587016 max 587016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587016 Ave neighs/atom = 146.754 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.201386427439, Press = 13.5191792375412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8812.5342 -8812.5342 -8964.2003 -8964.2003 293.40838 293.40838 88932.644 88932.644 2470.0681 2470.0681 89000 -8816.3981 -8816.3981 -8969.0341 -8969.0341 295.28475 295.28475 89039.487 89039.487 -279.89403 -279.89403 Loop time of 66.5062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.474 hours/ns, 15.036 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.762 | 65.762 | 65.762 | 0.0 | 98.88 Neigh | 0.057901 | 0.057901 | 0.057901 | 0.0 | 0.09 Comm | 0.18836 | 0.18836 | 0.18836 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43669 | 0.43669 | 0.43669 | 0.0 | 0.66 Other | | 0.06071 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7339 ave 7339 max 7339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586162 ave 586162 max 586162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586162 Ave neighs/atom = 146.541 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.199157395433, Press = 13.6178276259207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8816.3981 -8816.3981 -8969.0341 -8969.0341 295.28475 295.28475 89039.487 89039.487 -279.89403 -279.89403 90000 -8811.2928 -8811.2928 -8963.4065 -8963.4065 294.27427 294.27427 89094.693 89094.693 2641.0923 2641.0923 Loop time of 64.7164 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.977 hours/ns, 15.452 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.813 | 63.813 | 63.813 | 0.0 | 98.60 Neigh | 0.035564 | 0.035564 | 0.035564 | 0.0 | 0.05 Comm | 0.18756 | 0.18756 | 0.18756 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.61958 | 0.61958 | 0.61958 | 0.0 | 0.96 Other | | 0.06094 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7331 ave 7331 max 7331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586726 ave 586726 max 586726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586726 Ave neighs/atom = 146.681 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.216477853763, Press = 13.4591314781459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8811.2928 -8811.2928 -8963.4065 -8963.4065 294.27427 294.27427 89094.693 89094.693 2641.0923 2641.0923 91000 -8816.459 -8816.459 -8965.2742 -8965.2742 287.89307 287.89307 89158.257 89158.257 -3524.3925 -3524.3925 Loop time of 66.1716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.381 hours/ns, 15.112 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.473 | 65.473 | 65.473 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.55031 | 0.55031 | 0.55031 | 0.0 | 0.83 Other | | 0.04077 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7331 ave 7331 max 7331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586610 ave 586610 max 586610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586610 Ave neighs/atom = 146.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.216582668016, Press = 13.1146488930244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8816.459 -8816.459 -8965.2742 -8965.2742 287.89307 287.89307 89158.257 89158.257 -3524.3925 -3524.3925 92000 -8814.6469 -8814.6469 -8968.0916 -8968.0916 296.84924 296.84924 89203.816 89203.816 -2659.2645 -2659.2645 Loop time of 65.7159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.254 hours/ns, 15.217 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.968 | 64.968 | 64.968 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16789 | 0.16789 | 0.16789 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5393 | 0.5393 | 0.5393 | 0.0 | 0.82 Other | | 0.0404 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586124 ave 586124 max 586124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586124 Ave neighs/atom = 146.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205120618301, Press = 13.0339026259907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8814.6469 -8814.6469 -8968.0916 -8968.0916 296.84924 296.84924 89203.816 89203.816 -2659.2645 -2659.2645 93000 -8818.0297 -8818.0297 -8967.2529 -8967.2529 288.68237 288.68237 89244.029 89244.029 -1521.3695 -1521.3695 Loop time of 65.13 on 1 procs for 1000 steps with 4000 atoms Performance: 1.327 ns/day, 18.092 hours/ns, 15.354 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.604 | 64.604 | 64.604 | 0.0 | 99.19 Neigh | 0.037508 | 0.037508 | 0.037508 | 0.0 | 0.06 Comm | 0.087386 | 0.087386 | 0.087386 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38032 | 0.38032 | 0.38032 | 0.0 | 0.58 Other | | 0.02037 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7344 ave 7344 max 7344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586232 ave 586232 max 586232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586232 Ave neighs/atom = 146.558 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.199783966264, Press = 13.1404659427343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8818.0297 -8818.0297 -8967.2529 -8967.2529 288.68237 288.68237 89244.029 89244.029 -1521.3695 -1521.3695 94000 -8817.4865 -8817.4865 -8970.7151 -8970.7151 296.4311 296.4311 89182.839 89182.839 -577.4659 -577.4659 Loop time of 60.6993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.861 hours/ns, 16.475 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.006 | 60.006 | 60.006 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18825 | 0.18825 | 0.18825 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44489 | 0.44489 | 0.44489 | 0.0 | 0.73 Other | | 0.06057 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7346 ave 7346 max 7346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585440 ave 585440 max 585440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585440 Ave neighs/atom = 146.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219096114964, Press = 12.7721904912794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8817.4865 -8817.4865 -8970.7151 -8970.7151 296.4311 296.4311 89182.839 89182.839 -577.4659 -577.4659 95000 -8816.318 -8816.318 -8967.2322 -8967.2322 291.95387 291.95387 89165.119 89165.119 165.32617 165.32617 Loop time of 63.7231 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.701 hours/ns, 15.693 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.175 | 63.175 | 63.175 | 0.0 | 99.14 Neigh | 0.039158 | 0.039158 | 0.039158 | 0.0 | 0.06 Comm | 0.10775 | 0.10775 | 0.10775 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38018 | 0.38018 | 0.38018 | 0.0 | 0.60 Other | | 0.02054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586492 ave 586492 max 586492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586492 Ave neighs/atom = 146.623 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202828416294, Press = 12.8031011695611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8816.318 -8816.318 -8967.2322 -8967.2322 291.95387 291.95387 89165.119 89165.119 165.32617 165.32617 96000 -8823.0393 -8823.0393 -8974.6773 -8974.6773 293.354 293.354 89215.218 89215.218 1329.992 1329.992 Loop time of 62.2839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.387 ns/day, 17.301 hours/ns, 16.056 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.841 | 61.841 | 61.841 | 0.0 | 99.29 Neigh | 0.038864 | 0.038864 | 0.038864 | 0.0 | 0.06 Comm | 0.067602 | 0.067602 | 0.067602 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31604 | 0.31604 | 0.31604 | 0.0 | 0.51 Other | | 0.0205 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585700 ave 585700 max 585700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585700 Ave neighs/atom = 146.425 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.185123237785, Press = 12.2422571827333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8823.0393 -8823.0393 -8974.6773 -8974.6773 293.354 293.354 89215.218 89215.218 1329.992 1329.992 97000 -8821.3638 -8821.3638 -8971.8859 -8971.8859 291.19531 291.19531 89303.237 89303.237 -2927.339 -2927.339 Loop time of 59.5439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.451 ns/day, 16.540 hours/ns, 16.794 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.915 | 58.915 | 58.915 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14759 | 0.14759 | 0.14759 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40051 | 0.40051 | 0.40051 | 0.0 | 0.67 Other | | 0.08107 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7337 ave 7337 max 7337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585686 ave 585686 max 585686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585686 Ave neighs/atom = 146.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.187298522805, Press = 12.0309122625467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8821.3638 -8821.3638 -8971.8859 -8971.8859 291.19531 291.19531 89303.237 89303.237 -2927.339 -2927.339 98000 -8817.0463 -8817.0463 -8969.162 -8969.162 294.27798 294.27798 89177.471 89177.471 1974.1233 1974.1233 Loop time of 59.8764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.632 hours/ns, 16.701 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.148 | 59.148 | 59.148 | 0.0 | 98.78 Neigh | 0.037421 | 0.037421 | 0.037421 | 0.0 | 0.06 Comm | 0.16812 | 0.16812 | 0.16812 | 0.0 | 0.28 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.48216 | 0.48216 | 0.48216 | 0.0 | 0.81 Other | | 0.04064 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7355 ave 7355 max 7355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586530 ave 586530 max 586530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586530 Ave neighs/atom = 146.632 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207968982939, Press = 11.8771354986314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8817.0463 -8817.0463 -8969.162 -8969.162 294.27798 294.27798 89177.471 89177.471 1974.1233 1974.1233 99000 -8822.6094 -8822.6094 -8969.967 -8969.967 285.07317 285.07317 89196.547 89196.547 -482.48957 -482.48957 Loop time of 60.0796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.689 hours/ns, 16.645 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.49 | 59.49 | 59.49 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12764 | 0.12764 | 0.12764 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38063 | 0.38063 | 0.38063 | 0.0 | 0.63 Other | | 0.0809 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7347 ave 7347 max 7347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586134 ave 586134 max 586134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586134 Ave neighs/atom = 146.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207973227456, Press = 11.6384607375229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8822.6094 -8822.6094 -8969.967 -8969.967 285.07317 285.07317 89196.547 89196.547 -482.48957 -482.48957 100000 -8822.3972 -8822.3972 -8975.3698 -8975.3698 295.93591 295.93591 89208.975 89208.975 1062.7456 1062.7456 Loop time of 59.8624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.628 hours/ns, 16.705 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.162 | 59.162 | 59.162 | 0.0 | 98.83 Neigh | 0.038838 | 0.038838 | 0.038838 | 0.0 | 0.06 Comm | 0.15777 | 0.15777 | 0.15777 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46296 | 0.46296 | 0.46296 | 0.0 | 0.77 Other | | 0.04062 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7352 ave 7352 max 7352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585932 ave 585932 max 585932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585932 Ave neighs/atom = 146.483 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218427756385, Press = 11.6437121152378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8822.3972 -8822.3972 -8975.3698 -8975.3698 295.93591 295.93591 89208.975 89208.975 1062.7456 1062.7456 101000 -8820.1325 -8820.1325 -8972.5291 -8972.5291 294.82163 294.82163 89276.497 89276.497 -1591.1544 -1591.1544 Loop time of 60.0859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.691 hours/ns, 16.643 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.313 | 59.313 | 59.313 | 0.0 | 98.71 Neigh | 0.11482 | 0.11482 | 0.11482 | 0.0 | 0.19 Comm | 0.14786 | 0.14786 | 0.14786 | 0.0 | 0.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.48986 | 0.48986 | 0.48986 | 0.0 | 0.82 Other | | 0.02029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7341 ave 7341 max 7341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585482 ave 585482 max 585482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585482 Ave neighs/atom = 146.37 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222710461896, Press = 11.3781907369925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8820.1325 -8820.1325 -8972.5291 -8972.5291 294.82163 294.82163 89276.497 89276.497 -1591.1544 -1591.1544 102000 -8827.662 -8827.662 -8979.0417 -8979.0417 292.85442 292.85442 89372.344 89372.344 -1345.7215 -1345.7215 Loop time of 58.4189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.227 hours/ns, 17.118 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.81 | 57.81 | 57.81 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12783 | 0.12783 | 0.12783 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42051 | 0.42051 | 0.42051 | 0.0 | 0.72 Other | | 0.06069 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7365 ave 7365 max 7365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585570 ave 585570 max 585570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585570 Ave neighs/atom = 146.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.224570921247, Press = 11.3211581112317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8827.662 -8827.662 -8979.0417 -8979.0417 292.85442 292.85442 89372.344 89372.344 -1345.7215 -1345.7215 103000 -8823.6374 -8823.6374 -8972.4448 -8972.4448 287.87813 287.87813 89375.34 89375.34 -2424.6615 -2424.6615 Loop time of 59.4597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.453 ns/day, 16.517 hours/ns, 16.818 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.714 | 58.714 | 58.714 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10774 | 0.10774 | 0.10774 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55356 | 0.55356 | 0.55356 | 0.0 | 0.93 Other | | 0.08395 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7336 ave 7336 max 7336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584784 ave 584784 max 584784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584784 Ave neighs/atom = 146.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208710601098, Press = 11.3919060896891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8823.6374 -8823.6374 -8972.4448 -8972.4448 287.87813 287.87813 89375.34 89375.34 -2424.6615 -2424.6615 104000 -8825.9936 -8825.9936 -8978.5602 -8978.5602 295.15049 295.15049 89414.296 89414.296 138.43395 138.43395 Loop time of 57.4041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.505 ns/day, 15.946 hours/ns, 17.420 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.884 | 56.884 | 56.884 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14795 | 0.14795 | 0.14795 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32126 | 0.32126 | 0.32126 | 0.0 | 0.56 Other | | 0.05077 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7342 ave 7342 max 7342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584688 ave 584688 max 584688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584688 Ave neighs/atom = 146.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.210481576229, Press = 11.2873810975845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8825.9936 -8825.9936 -8978.5602 -8978.5602 295.15049 295.15049 89414.296 89414.296 138.43395 138.43395 105000 -8830.8553 -8830.8553 -8980.5404 -8980.5404 289.57607 289.57607 89348.373 89348.373 199.18459 199.18459 Loop time of 59.0469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.463 ns/day, 16.402 hours/ns, 16.936 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.339 | 58.339 | 58.339 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10862 | 0.10862 | 0.10862 | 0.0 | 0.18 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.47866 | 0.47866 | 0.47866 | 0.0 | 0.81 Other | | 0.121 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7331 ave 7331 max 7331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584618 ave 584618 max 584618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584618 Ave neighs/atom = 146.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.193529131332, Press = 11.4355374790214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8830.8553 -8830.8553 -8980.5404 -8980.5404 289.57607 289.57607 89348.373 89348.373 199.18459 199.18459 106000 -8827.8286 -8827.8286 -8982.7417 -8982.7417 299.68995 299.68995 89339.786 89339.786 1778.0762 1778.0762 Loop time of 59.1901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.460 ns/day, 16.442 hours/ns, 16.895 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.476 | 58.476 | 58.476 | 0.0 | 98.79 Neigh | 0.059305 | 0.059305 | 0.059305 | 0.0 | 0.10 Comm | 0.12995 | 0.12995 | 0.12995 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44372 | 0.44372 | 0.44372 | 0.0 | 0.75 Other | | 0.08097 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7351 ave 7351 max 7351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584792 ave 584792 max 584792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584792 Ave neighs/atom = 146.198 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.19146775068, Press = 11.0997710322354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8827.8286 -8827.8286 -8982.7417 -8982.7417 299.68995 299.68995 89339.786 89339.786 1778.0762 1778.0762 107000 -8830.6176 -8830.6176 -8981.6817 -8981.6817 292.24369 292.24369 89396.637 89396.637 1488.7206 1488.7206 Loop time of 54.0826 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.023 hours/ns, 18.490 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.376 | 53.376 | 53.376 | 0.0 | 98.69 Neigh | 0.10827 | 0.10827 | 0.10827 | 0.0 | 0.20 Comm | 0.17845 | 0.17845 | 0.17845 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37927 | 0.37927 | 0.37927 | 0.0 | 0.70 Other | | 0.04066 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7313 ave 7313 max 7313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584302 ave 584302 max 584302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584302 Ave neighs/atom = 146.076 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202190484343, Press = 10.6929035893214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8830.6176 -8830.6176 -8981.6817 -8981.6817 292.24369 292.24369 89396.637 89396.637 1488.7206 1488.7206 108000 -8831.6804 -8831.6804 -8983.6336 -8983.6336 293.96371 293.96371 89521.477 89521.477 -1377.1918 -1377.1918 Loop time of 52.6781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.633 hours/ns, 18.983 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.098 | 52.098 | 52.098 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08793 | 0.08793 | 0.08793 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40933 | 0.40933 | 0.40933 | 0.0 | 0.78 Other | | 0.08289 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7308 ave 7308 max 7308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584564 ave 584564 max 584564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584564 Ave neighs/atom = 146.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.212510977186, Press = 10.6496366862033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8831.6804 -8831.6804 -8983.6336 -8983.6336 293.96371 293.96371 89521.477 89521.477 -1377.1918 -1377.1918 109000 -8827.9529 -8827.9529 -8981.0932 -8981.0932 296.26027 296.26027 89537.72 89537.72 1308.7501 1308.7501 Loop time of 52.9259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.702 hours/ns, 18.894 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.415 | 52.415 | 52.415 | 0.0 | 99.03 Neigh | 0.059624 | 0.059624 | 0.059624 | 0.0 | 0.11 Comm | 0.10837 | 0.10837 | 0.10837 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28219 | 0.28219 | 0.28219 | 0.0 | 0.53 Other | | 0.06086 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7312 ave 7312 max 7312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583396 ave 583396 max 583396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583396 Ave neighs/atom = 145.849 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.211434521492, Press = 10.6548876808685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8827.9529 -8827.9529 -8981.0932 -8981.0932 296.26027 296.26027 89537.72 89537.72 1308.7501 1308.7501 110000 -8827.5063 -8827.5063 -8981.9377 -8981.9377 298.75802 298.75802 89543.875 89543.875 603.33427 603.33427 Loop time of 50.7844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.107 hours/ns, 19.691 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.196 | 50.196 | 50.196 | 0.0 | 98.84 Neigh | 0.03459 | 0.03459 | 0.03459 | 0.0 | 0.07 Comm | 0.18819 | 0.18819 | 0.18819 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32466 | 0.32466 | 0.32466 | 0.0 | 0.64 Other | | 0.04057 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7325 ave 7325 max 7325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583360 ave 583360 max 583360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583360 Ave neighs/atom = 145.84 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.221274024511, Press = 10.745146580073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8827.5063 -8827.5063 -8981.9377 -8981.9377 298.75802 298.75802 89543.875 89543.875 603.33427 603.33427 111000 -8830.6473 -8830.6473 -8983.9149 -8983.9149 296.50656 296.50656 89502.139 89502.139 -1039.5268 -1039.5268 Loop time of 48.5336 on 1 procs for 1000 steps with 4000 atoms Performance: 1.780 ns/day, 13.482 hours/ns, 20.604 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.022 | 48.022 | 48.022 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10813 | 0.10813 | 0.10813 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36224 | 0.36224 | 0.36224 | 0.0 | 0.75 Other | | 0.04086 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7336 ave 7336 max 7336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583666 ave 583666 max 583666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583666 Ave neighs/atom = 145.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227015027587, Press = 10.5744187237254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8830.6473 -8830.6473 -8983.9149 -8983.9149 296.50656 296.50656 89502.139 89502.139 -1039.5268 -1039.5268 112000 -8837.676 -8837.676 -8987.8118 -8987.8118 290.44796 290.44796 89456.802 89456.802 885.2166 885.2166 Loop time of 52.3414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.651 ns/day, 14.539 hours/ns, 19.105 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.721 | 51.721 | 51.721 | 0.0 | 98.81 Neigh | 0.03873 | 0.03873 | 0.03873 | 0.0 | 0.07 Comm | 0.14833 | 0.14833 | 0.14833 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39295 | 0.39295 | 0.39295 | 0.0 | 0.75 Other | | 0.04068 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7325 ave 7325 max 7325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584270 ave 584270 max 584270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584270 Ave neighs/atom = 146.067 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228980414709, Press = 10.4470077785891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8837.676 -8837.676 -8987.8118 -8987.8118 290.44796 290.44796 89456.802 89456.802 885.2166 885.2166 113000 -8842.6038 -8842.6038 -8990.1552 -8990.1552 285.44815 285.44815 89493.504 89493.504 2182.7891 2182.7891 Loop time of 58.3465 on 1 procs for 1000 steps with 4000 atoms Performance: 1.481 ns/day, 16.207 hours/ns, 17.139 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.803 | 57.803 | 57.803 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11232 | 0.11232 | 0.11232 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32869 | 0.32869 | 0.32869 | 0.0 | 0.56 Other | | 0.1022 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7321 ave 7321 max 7321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584312 ave 584312 max 584312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584312 Ave neighs/atom = 146.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226836551169, Press = 10.1379543385704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8842.6038 -8842.6038 -8990.1552 -8990.1552 285.44815 285.44815 89493.504 89493.504 2182.7891 2182.7891 114000 -8834.197 -8834.197 -8988.3139 -8988.3139 298.14952 298.14952 89521.111 89521.111 1092.2724 1092.2724 Loop time of 56.9295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.518 ns/day, 15.814 hours/ns, 17.566 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.257 | 56.257 | 56.257 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092416 | 0.092416 | 0.092416 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48104 | 0.48104 | 0.48104 | 0.0 | 0.84 Other | | 0.09899 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7325 ave 7325 max 7325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584124 ave 584124 max 584124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584124 Ave neighs/atom = 146.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.217144833095, Press = 10.2197788957639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8834.197 -8834.197 -8988.3139 -8988.3139 298.14952 298.14952 89521.111 89521.111 1092.2724 1092.2724 115000 -8839.6683 -8839.6683 -8992.2696 -8992.2696 295.21756 295.21756 89617.309 89617.309 169.10698 169.10698 Loop time of 56.5467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.528 ns/day, 15.707 hours/ns, 17.684 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.892 | 55.892 | 55.892 | 0.0 | 98.84 Neigh | 0.02642 | 0.02642 | 0.02642 | 0.0 | 0.05 Comm | 0.072699 | 0.072699 | 0.072699 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44202 | 0.44202 | 0.44202 | 0.0 | 0.78 Other | | 0.1137 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7322 ave 7322 max 7322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584118 ave 584118 max 584118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584118 Ave neighs/atom = 146.03 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202615642479, Press = 10.2670122150093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8839.6683 -8839.6683 -8992.2696 -8992.2696 295.21756 295.21756 89617.309 89617.309 169.10698 169.10698 116000 -8837.116 -8837.116 -8989.2581 -8989.2581 294.32925 294.32925 89682.865 89682.865 -2335.3973 -2335.3973 Loop time of 60.7063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.863 hours/ns, 16.473 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.066 | 60.066 | 60.066 | 0.0 | 98.94 Neigh | 0.040005 | 0.040005 | 0.040005 | 0.0 | 0.07 Comm | 0.15992 | 0.15992 | 0.15992 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40038 | 0.40038 | 0.40038 | 0.0 | 0.66 Other | | 0.04021 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7313 ave 7313 max 7313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582848 ave 582848 max 582848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582848 Ave neighs/atom = 145.712 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205770748497, Press = 9.99864789942981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8837.116 -8837.116 -8989.2581 -8989.2581 294.32925 294.32925 89682.865 89682.865 -2335.3973 -2335.3973 117000 -8839.1451 -8839.1451 -8991.0399 -8991.0399 293.85078 293.85078 89643.686 89643.686 -1310.6791 -1310.6791 Loop time of 53.56 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.878 hours/ns, 18.671 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.934 | 52.934 | 52.934 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12251 | 0.12251 | 0.12251 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44145 | 0.44145 | 0.44145 | 0.0 | 0.82 Other | | 0.06242 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7309 ave 7309 max 7309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582812 ave 582812 max 582812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582812 Ave neighs/atom = 145.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203552618251, Press = 9.85253575533255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8839.1451 -8839.1451 -8991.0399 -8991.0399 293.85078 293.85078 89643.686 89643.686 -1310.6791 -1310.6791 118000 -8839.2489 -8839.2489 -8990.3834 -8990.3834 292.38001 292.38001 89624.532 89624.532 1710.8835 1710.8835 Loop time of 50.3846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.996 hours/ns, 19.847 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.944 | 49.944 | 49.944 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11107 | 0.11107 | 0.11107 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30789 | 0.30789 | 0.30789 | 0.0 | 0.61 Other | | 0.02206 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7316 ave 7316 max 7316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583334 ave 583334 max 583334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583334 Ave neighs/atom = 145.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220654809982, Press = 9.83320747751078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8839.2489 -8839.2489 -8990.3834 -8990.3834 292.38001 292.38001 89624.532 89624.532 1710.8835 1710.8835 119000 -8838.3819 -8838.3819 -8990.3123 -8990.3123 293.91964 293.91964 89601.818 89601.818 1043.2019 1043.2019 Loop time of 56.9476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.517 ns/day, 15.819 hours/ns, 17.560 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.522 | 56.522 | 56.522 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10926 | 0.10926 | 0.10926 | 0.0 | 0.19 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.29373 | 0.29373 | 0.29373 | 0.0 | 0.52 Other | | 0.0229 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7311 ave 7311 max 7311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583450 ave 583450 max 583450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583450 Ave neighs/atom = 145.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22133691977, Press = 9.76770047875764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8838.3819 -8838.3819 -8990.3123 -8990.3123 293.91964 293.91964 89601.818 89601.818 1043.2019 1043.2019 120000 -8841.6995 -8841.6995 -8991.7743 -8991.7743 290.32982 290.32982 89610.477 89610.477 336.90305 336.90305 Loop time of 64.2656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.344 ns/day, 17.852 hours/ns, 15.560 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.648 | 63.648 | 63.648 | 0.0 | 99.04 Neigh | 0.059129 | 0.059129 | 0.059129 | 0.0 | 0.09 Comm | 0.14471 | 0.14471 | 0.14471 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37102 | 0.37102 | 0.37102 | 0.0 | 0.58 Other | | 0.04267 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7309 ave 7309 max 7309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583320 ave 583320 max 583320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583320 Ave neighs/atom = 145.83 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223518488404, Press = 9.70848122505475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8841.6995 -8841.6995 -8991.7743 -8991.7743 290.32982 290.32982 89610.477 89610.477 336.90305 336.90305 121000 -8841.5862 -8841.5862 -8990.5571 -8990.5571 288.19434 288.19434 89570.285 89570.285 2004.9408 2004.9408 Loop time of 65.0104 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.058 hours/ns, 15.382 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.326 | 64.326 | 64.326 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15343 | 0.15343 | 0.15343 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42828 | 0.42828 | 0.42828 | 0.0 | 0.66 Other | | 0.1021 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7312 ave 7312 max 7312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583368 ave 583368 max 583368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583368 Ave neighs/atom = 145.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202294195453, Press = 9.64669267562714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8841.5862 -8841.5862 -8990.5571 -8990.5571 288.19434 288.19434 89570.285 89570.285 2004.9408 2004.9408 122000 -8840.6958 -8840.6958 -8992.4487 -8992.4487 293.57637 293.57637 89592.912 89592.912 1247.3299 1247.3299 Loop time of 65.0882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.327 ns/day, 18.080 hours/ns, 15.364 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.463 | 64.463 | 64.463 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11181 | 0.11181 | 0.11181 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47104 | 0.47104 | 0.47104 | 0.0 | 0.72 Other | | 0.0423 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7318 ave 7318 max 7318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583794 ave 583794 max 583794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583794 Ave neighs/atom = 145.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203132362645, Press = 9.77493948888278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8840.6958 -8840.6958 -8992.4487 -8992.4487 293.57637 293.57637 89592.912 89592.912 1247.3299 1247.3299 123000 -8836.4014 -8836.4014 -8991.14 -8991.14 299.35222 299.35222 89597.955 89597.955 1688.892 1688.892 Loop time of 64.5777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.338 ns/day, 17.938 hours/ns, 15.485 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.849 | 63.849 | 63.849 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11278 | 0.11278 | 0.11278 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5534 | 0.5534 | 0.5534 | 0.0 | 0.86 Other | | 0.06245 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7310 ave 7310 max 7310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583356 ave 583356 max 583356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583356 Ave neighs/atom = 145.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208828699343, Press = 9.12642923356747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8836.4014 -8836.4014 -8991.14 -8991.14 299.35222 299.35222 89597.955 89597.955 1688.892 1688.892 124000 -8842.3933 -8842.3933 -8993.2598 -8993.2598 291.8616 291.8616 89621.533 89621.533 311.50889 311.50889 Loop time of 63.9622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.767 hours/ns, 15.634 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.501 | 63.501 | 63.501 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19124 | 0.19124 | 0.19124 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.24779 | 0.24779 | 0.24779 | 0.0 | 0.39 Other | | 0.02211 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583452 ave 583452 max 583452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583452 Ave neighs/atom = 145.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.211175901794, Press = 9.19929543789786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8842.3933 -8842.3933 -8993.2598 -8993.2598 291.8616 291.8616 89621.533 89621.533 311.50889 311.50889 125000 -8835.9416 -8835.9416 -8991.0763 -8991.0763 300.11845 300.11845 89703.349 89703.349 45.227472 45.227472 Loop time of 62.0906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.392 ns/day, 17.247 hours/ns, 16.105 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.382 | 61.382 | 61.382 | 0.0 | 98.86 Neigh | 0.057813 | 0.057813 | 0.057813 | 0.0 | 0.09 Comm | 0.13181 | 0.13181 | 0.13181 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47754 | 0.47754 | 0.47754 | 0.0 | 0.77 Other | | 0.04164 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7308 ave 7308 max 7308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582274 ave 582274 max 582274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582274 Ave neighs/atom = 145.569 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208231463256, Press = 9.13974997982235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8835.9416 -8835.9416 -8991.0763 -8991.0763 300.11845 300.11845 89703.349 89703.349 45.227472 45.227472 126000 -8846.9105 -8846.9105 -8998.1923 -8998.1923 292.665 292.665 89700.781 89700.781 -787.80472 -787.80472 Loop time of 58.6083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.280 hours/ns, 17.062 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.089 | 58.089 | 58.089 | 0.0 | 99.11 Neigh | 0.037071 | 0.037071 | 0.037071 | 0.0 | 0.06 Comm | 0.091411 | 0.091411 | 0.091411 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34781 | 0.34781 | 0.34781 | 0.0 | 0.59 Other | | 0.04248 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582750 ave 582750 max 582750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582750 Ave neighs/atom = 145.688 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.21872660922, Press = 9.06184075804179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8846.9105 -8846.9105 -8998.1923 -8998.1923 292.665 292.665 89700.781 89700.781 -787.80472 -787.80472 127000 -8844.8053 -8844.8053 -8999.2265 -8999.2265 298.73827 298.73827 89751.194 89751.194 -481.46645 -481.46645 Loop time of 59.1266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.461 ns/day, 16.424 hours/ns, 16.913 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.344 | 58.344 | 58.344 | 0.0 | 98.68 Neigh | 0.059203 | 0.059203 | 0.059203 | 0.0 | 0.10 Comm | 0.15147 | 0.15147 | 0.15147 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46928 | 0.46928 | 0.46928 | 0.0 | 0.79 Other | | 0.1026 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582560 ave 582560 max 582560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582560 Ave neighs/atom = 145.64 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.217909539374, Press = 9.09648902798933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8844.8053 -8844.8053 -8999.2265 -8999.2265 298.73827 298.73827 89751.194 89751.194 -481.46645 -481.46645 128000 -8846.847 -8846.847 -8998.9092 -8998.9092 294.17462 294.17462 89888.92 89888.92 694.9236 694.9236 Loop time of 57.3936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.505 ns/day, 15.943 hours/ns, 17.424 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.689 | 56.689 | 56.689 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15206 | 0.15206 | 0.15206 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.50921 | 0.50921 | 0.50921 | 0.0 | 0.89 Other | | 0.04335 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7291 ave 7291 max 7291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582682 ave 582682 max 582682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582682 Ave neighs/atom = 145.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232307814098, Press = 8.85509596219872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8846.847 -8846.847 -8998.9092 -8998.9092 294.17462 294.17462 89888.92 89888.92 694.9236 694.9236 129000 -8852.7446 -8852.7446 -9001.9213 -9001.9213 288.59246 288.59246 89815.172 89815.172 -755.94825 -755.94825 Loop time of 59.6003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.450 ns/day, 16.556 hours/ns, 16.778 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.887 | 58.887 | 58.887 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15158 | 0.15158 | 0.15158 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49939 | 0.49939 | 0.49939 | 0.0 | 0.84 Other | | 0.06231 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7327 ave 7327 max 7327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581528 ave 581528 max 581528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581528 Ave neighs/atom = 145.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.23860360733, Press = 8.97842585193757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8852.7446 -8852.7446 -9001.9213 -9001.9213 288.59246 288.59246 89815.172 89815.172 -755.94825 -755.94825 130000 -8854.1731 -8854.1731 -9005.0019 -9005.0019 291.78854 291.78854 89791.328 89791.328 2870.1026 2870.1026 Loop time of 60.3932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.431 ns/day, 16.776 hours/ns, 16.558 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.759 | 59.759 | 59.759 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14261 | 0.14261 | 0.14261 | 0.0 | 0.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.40912 | 0.40912 | 0.40912 | 0.0 | 0.68 Other | | 0.082 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7303 ave 7303 max 7303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582220 ave 582220 max 582220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582220 Ave neighs/atom = 145.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.243514358059, Press = 9.21520200122582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8854.1731 -8854.1731 -9005.0019 -9005.0019 291.78854 291.78854 89791.328 89791.328 2870.1026 2870.1026 131000 -8848.8935 -8848.8935 -9001.0709 -9001.0709 294.3975 294.3975 89909.518 89909.518 920.11604 920.11604 Loop time of 59.728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.591 hours/ns, 16.743 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.982 | 58.982 | 58.982 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21404 | 0.21404 | 0.21404 | 0.0 | 0.36 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.48928 | 0.48928 | 0.48928 | 0.0 | 0.82 Other | | 0.04272 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582226 ave 582226 max 582226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582226 Ave neighs/atom = 145.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.244482080748, Press = 8.84427024765267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8848.8935 -8848.8935 -9001.0709 -9001.0709 294.3975 294.3975 89909.518 89909.518 920.11604 920.11604 132000 -8851.9168 -8851.9168 -9000.9782 -9000.9782 288.36934 288.36934 89909.533 89909.533 -1024.8369 -1024.8369 Loop time of 58.2798 on 1 procs for 1000 steps with 4000 atoms Performance: 1.483 ns/day, 16.189 hours/ns, 17.159 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.658 | 57.658 | 57.658 | 0.0 | 98.93 Neigh | 0.036171 | 0.036171 | 0.036171 | 0.0 | 0.06 Comm | 0.19235 | 0.19235 | 0.19235 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37164 | 0.37164 | 0.37164 | 0.0 | 0.64 Other | | 0.02205 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581148 ave 581148 max 581148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581148 Ave neighs/atom = 145.287 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.258629427205, Press = 8.69242087146046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8851.9168 -8851.9168 -9000.9782 -9000.9782 288.36934 288.36934 89909.533 89909.533 -1024.8369 -1024.8369 133000 -8849.0708 -8849.0708 -9002.5128 -9002.5128 296.84388 296.84388 89903.633 89903.633 -332.97096 -332.97096 Loop time of 60.5733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.826 hours/ns, 16.509 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.767 | 59.767 | 59.767 | 0.0 | 98.67 Neigh | 0.059837 | 0.059837 | 0.059837 | 0.0 | 0.10 Comm | 0.14253 | 0.14253 | 0.14253 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.54154 | 0.54154 | 0.54154 | 0.0 | 0.89 Other | | 0.06273 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7293 ave 7293 max 7293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581512 ave 581512 max 581512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581512 Ave neighs/atom = 145.378 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.264600584185, Press = 8.66722591178304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8849.0708 -8849.0708 -9002.5128 -9002.5128 296.84388 296.84388 89903.633 89903.633 -332.97096 -332.97096 134000 -8855.3904 -8855.3904 -9006.1411 -9006.1411 291.63739 291.63739 89949.654 89949.654 -1049.7428 -1049.7428 Loop time of 59.0541 on 1 procs for 1000 steps with 4000 atoms Performance: 1.463 ns/day, 16.404 hours/ns, 16.934 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.541 | 58.541 | 58.541 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072036 | 0.072036 | 0.072036 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37029 | 0.37029 | 0.37029 | 0.0 | 0.63 Other | | 0.07082 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7318 ave 7318 max 7318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581580 ave 581580 max 581580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581580 Ave neighs/atom = 145.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.264282803643, Press = 8.56178174056436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8855.3904 -8855.3904 -9006.1411 -9006.1411 291.63739 291.63739 89949.654 89949.654 -1049.7428 -1049.7428 135000 -8855.1625 -8855.1625 -9007.7117 -9007.7117 295.11692 295.11692 89888.929 89888.929 -1896.0208 -1896.0208 Loop time of 58.972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.465 ns/day, 16.381 hours/ns, 16.957 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.467 | 58.467 | 58.467 | 0.0 | 99.14 Neigh | 0.039359 | 0.039359 | 0.039359 | 0.0 | 0.07 Comm | 0.13202 | 0.13202 | 0.13202 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31136 | 0.31136 | 0.31136 | 0.0 | 0.53 Other | | 0.02204 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7291 ave 7291 max 7291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582316 ave 582316 max 582316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582316 Ave neighs/atom = 145.579 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.273730173201, Press = 8.57731209923492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8855.1625 -8855.1625 -9007.7117 -9007.7117 295.11692 295.11692 89888.929 89888.929 -1896.0208 -1896.0208 136000 -8856.29 -8856.29 -9009.5795 -9009.5795 296.54907 296.54907 89898.589 89898.589 1265.2879 1265.2879 Loop time of 56.7459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.523 ns/day, 15.763 hours/ns, 17.622 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.235 | 56.235 | 56.235 | 0.0 | 99.10 Neigh | 0.039266 | 0.039266 | 0.039266 | 0.0 | 0.07 Comm | 0.051586 | 0.051586 | 0.051586 | 0.0 | 0.09 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39817 | 0.39817 | 0.39817 | 0.0 | 0.70 Other | | 0.02166 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581398 ave 581398 max 581398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581398 Ave neighs/atom = 145.35 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.284093593955, Press = 8.5281442663581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8856.29 -8856.29 -9009.5795 -9009.5795 296.54907 296.54907 89898.589 89898.589 1265.2879 1265.2879 137000 -8855.6506 -8855.6506 -9007.748 -9007.748 294.24265 294.24265 89856.486 89856.486 1949.5188 1949.5188 Loop time of 56.6772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.744 hours/ns, 17.644 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.172 | 56.172 | 56.172 | 0.0 | 99.11 Neigh | 0.03763 | 0.03763 | 0.03763 | 0.0 | 0.07 Comm | 0.091923 | 0.091923 | 0.091923 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35279 | 0.35279 | 0.35279 | 0.0 | 0.62 Other | | 0.02241 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7298 ave 7298 max 7298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581346 ave 581346 max 581346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581346 Ave neighs/atom = 145.337 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.283703934844, Press = 8.41151182588925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8855.6506 -8855.6506 -9007.748 -9007.748 294.24265 294.24265 89856.486 89856.486 1949.5188 1949.5188 138000 -8851.612 -8851.612 -9008.2834 -9008.2834 303.09147 303.09147 89924.05 89924.05 -283.70884 -283.70884 Loop time of 55.4966 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.416 hours/ns, 18.019 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.951 | 54.951 | 54.951 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17209 | 0.17209 | 0.17209 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33122 | 0.33122 | 0.33122 | 0.0 | 0.60 Other | | 0.04276 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7301 ave 7301 max 7301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581566 ave 581566 max 581566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581566 Ave neighs/atom = 145.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.293333842497, Press = 8.37001679518348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8851.612 -8851.612 -9008.2834 -9008.2834 303.09147 303.09147 89924.05 89924.05 -283.70884 -283.70884 139000 -8859.3999 -8859.3999 -9009.6908 -9009.6908 290.74805 290.74805 89990.447 89990.447 54.094447 54.094447 Loop time of 55.0052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.279 hours/ns, 18.180 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.562 | 54.562 | 54.562 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071534 | 0.071534 | 0.071534 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34876 | 0.34876 | 0.34876 | 0.0 | 0.63 Other | | 0.02243 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7295 ave 7295 max 7295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581334 ave 581334 max 581334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581334 Ave neighs/atom = 145.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.298966118654, Press = 8.23269334839781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8859.3999 -8859.3999 -9009.6908 -9009.6908 290.74805 290.74805 89990.447 89990.447 54.094447 54.094447 140000 -8856.6956 -8856.6956 -9007.2724 -9007.2724 291.30104 291.30104 90023.524 90023.524 -841.09478 -841.09478 Loop time of 58.4268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.230 hours/ns, 17.115 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.696 | 57.696 | 57.696 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24446 | 0.24446 | 0.24446 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42361 | 0.42361 | 0.42361 | 0.0 | 0.73 Other | | 0.06267 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7303 ave 7303 max 7303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580994 ave 580994 max 580994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580994 Ave neighs/atom = 145.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.304477780151, Press = 8.25079118089075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8856.6956 -8856.6956 -9007.2724 -9007.2724 291.30104 291.30104 90023.524 90023.524 -841.09478 -841.09478 141000 -8863.834 -8863.834 -9010.7744 -9010.7744 284.26618 284.26618 89997.225 89997.225 -2754.7733 -2754.7733 Loop time of 56.4125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.670 hours/ns, 17.727 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.807 | 55.807 | 55.807 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11063 | 0.11063 | 0.11063 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41317 | 0.41317 | 0.41317 | 0.0 | 0.73 Other | | 0.08164 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7284 ave 7284 max 7284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580800 ave 580800 max 580800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580800 Ave neighs/atom = 145.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.295957850799, Press = 7.90992905013547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8863.834 -8863.834 -9010.7744 -9010.7744 284.26618 284.26618 89997.225 89997.225 -2754.7733 -2754.7733 142000 -8861.6541 -8861.6541 -9013.1427 -9013.1427 293.06491 293.06491 89934.245 89934.245 2811.5349 2811.5349 Loop time of 53.6469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.611 ns/day, 14.902 hours/ns, 18.640 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.177 | 53.177 | 53.177 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13048 | 0.13048 | 0.13048 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27778 | 0.27778 | 0.27778 | 0.0 | 0.52 Other | | 0.06184 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7282 ave 7282 max 7282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581168 ave 581168 max 581168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581168 Ave neighs/atom = 145.292 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.297349364951, Press = 7.96035523977171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8861.6541 -8861.6541 -9013.1427 -9013.1427 293.06491 293.06491 89934.245 89934.245 2811.5349 2811.5349 143000 -8853.9303 -8853.9303 -9009.7069 -9009.7069 301.36049 301.36049 90070.926 90070.926 -21.900675 -21.900675 Loop time of 52.7253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.646 hours/ns, 18.966 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.237 | 52.237 | 52.237 | 0.0 | 99.07 Neigh | 0.048596 | 0.048596 | 0.048596 | 0.0 | 0.09 Comm | 0.071276 | 0.071276 | 0.071276 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34658 | 0.34658 | 0.34658 | 0.0 | 0.66 Other | | 0.02204 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7288 ave 7288 max 7288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580358 ave 580358 max 580358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580358 Ave neighs/atom = 145.089 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.303910233466, Press = 7.96318505349888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8853.9303 -8853.9303 -9009.7069 -9009.7069 301.36049 301.36049 90070.926 90070.926 -21.900675 -21.900675 144000 -8859.5219 -8859.5219 -9012.5164 -9012.5164 295.97823 295.97823 90017.796 90017.796 3831.8369 3831.8369 Loop time of 52.5609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.600 hours/ns, 19.026 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.901 | 51.901 | 51.901 | 0.0 | 98.74 Neigh | 0.0589 | 0.0589 | 0.0589 | 0.0 | 0.11 Comm | 0.1311 | 0.1311 | 0.1311 | 0.0 | 0.25 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.36809 | 0.36809 | 0.36809 | 0.0 | 0.70 Other | | 0.1017 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580950 ave 580950 max 580950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580950 Ave neighs/atom = 145.238 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.3018296233, Press = 8.00950504388068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8859.5219 -8859.5219 -9012.5164 -9012.5164 295.97823 295.97823 90017.796 90017.796 3831.8369 3831.8369 145000 -8864.4541 -8864.4541 -9017.8166 -9017.8166 296.69004 296.69004 90081.083 90081.083 -1843.3245 -1843.3245 Loop time of 50.9536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.154 hours/ns, 19.626 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.461 | 50.461 | 50.461 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11103 | 0.11103 | 0.11103 | 0.0 | 0.22 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31943 | 0.31943 | 0.31943 | 0.0 | 0.63 Other | | 0.06179 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7308 ave 7308 max 7308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580862 ave 580862 max 580862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580862 Ave neighs/atom = 145.215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.293151197877, Press = 7.87891658246421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8864.4541 -8864.4541 -9017.8166 -9017.8166 296.69004 296.69004 90081.083 90081.083 -1843.3245 -1843.3245 146000 -8860.7146 -8860.7146 -9013.7831 -9013.7831 296.12145 296.12145 90082.508 90082.508 -1604.6318 -1604.6318 Loop time of 49.0584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.627 hours/ns, 20.384 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.548 | 48.548 | 48.548 | 0.0 | 98.96 Neigh | 0.018761 | 0.018761 | 0.018761 | 0.0 | 0.04 Comm | 0.10261 | 0.10261 | 0.10261 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3468 | 0.3468 | 0.3468 | 0.0 | 0.71 Other | | 0.04194 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7278 ave 7278 max 7278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580184 ave 580184 max 580184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580184 Ave neighs/atom = 145.046 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.284562222275, Press = 7.82698146468132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8860.7146 -8860.7146 -9013.7831 -9013.7831 296.12145 296.12145 90082.508 90082.508 -1604.6318 -1604.6318 147000 -8861.023 -8861.023 -9017.3739 -9017.3739 302.47148 302.47148 90139.712 90139.712 -1076.5874 -1076.5874 Loop time of 50.3942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 13.998 hours/ns, 19.844 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.793 | 49.793 | 49.793 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091549 | 0.091549 | 0.091549 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44804 | 0.44804 | 0.44804 | 0.0 | 0.89 Other | | 0.06189 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7286 ave 7286 max 7286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580396 ave 580396 max 580396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580396 Ave neighs/atom = 145.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.272839103572, Press = 7.80779837589201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8861.023 -8861.023 -9017.3739 -9017.3739 302.47148 302.47148 90139.712 90139.712 -1076.5874 -1076.5874 148000 -8858.2246 -8858.2246 -9013.4157 -9013.4157 300.22766 300.22766 90121.855 90121.855 160.10336 160.10336 Loop time of 55.1744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.326 hours/ns, 18.124 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.556 | 54.556 | 54.556 | 0.0 | 98.88 Neigh | 0.038837 | 0.038837 | 0.038837 | 0.0 | 0.07 Comm | 0.090446 | 0.090446 | 0.090446 | 0.0 | 0.16 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42698 | 0.42698 | 0.42698 | 0.0 | 0.77 Other | | 0.06168 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7300 ave 7300 max 7300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579746 ave 579746 max 579746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579746 Ave neighs/atom = 144.936 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.271108678475, Press = 7.63593333057872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8858.2246 -8858.2246 -9013.4157 -9013.4157 300.22766 300.22766 90121.855 90121.855 160.10336 160.10336 149000 -8865.3386 -8865.3386 -9016.8744 -9016.8744 293.15639 293.15639 90184.07 90184.07 -701.196 -701.196 Loop time of 59.8009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.445 ns/day, 16.611 hours/ns, 16.722 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.281 | 59.281 | 59.281 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071002 | 0.071002 | 0.071002 | 0.0 | 0.12 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.407 | 0.407 | 0.407 | 0.0 | 0.68 Other | | 0.04219 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7286 ave 7286 max 7286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580144 ave 580144 max 580144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580144 Ave neighs/atom = 145.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.283391130555, Press = 7.5865788051723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8865.3386 -8865.3386 -9016.8744 -9016.8744 293.15639 293.15639 90184.07 90184.07 -701.196 -701.196 150000 -8860.1674 -8860.1674 -9015.449 -9015.449 300.40281 300.40281 90223.182 90223.182 -801.87992 -801.87992 Loop time of 57.6026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.500 ns/day, 16.001 hours/ns, 17.360 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.053 | 57.053 | 57.053 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18069 | 0.18069 | 0.18069 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32635 | 0.32635 | 0.32635 | 0.0 | 0.57 Other | | 0.04218 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7283 ave 7283 max 7283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579904 ave 579904 max 579904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579904 Ave neighs/atom = 144.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.29187416632, Press = 7.50106451143665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8860.1674 -8860.1674 -9015.449 -9015.449 300.40281 300.40281 90223.182 90223.182 -801.87992 -801.87992 151000 -8867.5324 -8867.5324 -9019.2932 -9019.2932 293.59148 293.59148 90194.609 90194.609 -96.56378 -96.56378 Loop time of 56.5948 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.721 hours/ns, 17.669 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.035 | 56.035 | 56.035 | 0.0 | 99.01 Neigh | 0.036126 | 0.036126 | 0.036126 | 0.0 | 0.06 Comm | 0.13133 | 0.13133 | 0.13133 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36142 | 0.36142 | 0.36142 | 0.0 | 0.64 Other | | 0.03121 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7287 ave 7287 max 7287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579296 ave 579296 max 579296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579296 Ave neighs/atom = 144.824 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.296982939724, Press = 7.64978495883749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8867.5324 -8867.5324 -9019.2932 -9019.2932 293.59148 293.59148 90194.609 90194.609 -96.56378 -96.56378 152000 -8867.1724 -8867.1724 -9020.1836 -9020.1836 296.01047 296.01047 90287.977 90287.977 -2320.8633 -2320.8633 Loop time of 56.9277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.518 ns/day, 15.813 hours/ns, 17.566 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.129 | 56.129 | 56.129 | 0.0 | 98.60 Neigh | 0.049076 | 0.049076 | 0.049076 | 0.0 | 0.09 Comm | 0.21053 | 0.21053 | 0.21053 | 0.0 | 0.37 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45156 | 0.45156 | 0.45156 | 0.0 | 0.79 Other | | 0.08747 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7291 ave 7291 max 7291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578858 ave 578858 max 578858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578858 Ave neighs/atom = 144.714 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.294291560651, Press = 7.49284965155062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8867.1724 -8867.1724 -9020.1836 -9020.1836 296.01047 296.01047 90287.977 90287.977 -2320.8633 -2320.8633 153000 -8869.4453 -8869.4453 -9021.9025 -9021.9025 294.93887 294.93887 90319.908 90319.908 1706.0767 1706.0767 Loop time of 56.7328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.523 ns/day, 15.759 hours/ns, 17.626 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.056 | 56.056 | 56.056 | 0.0 | 98.81 Neigh | 0.037417 | 0.037417 | 0.037417 | 0.0 | 0.07 Comm | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40768 | 0.40768 | 0.40768 | 0.0 | 0.72 Other | | 0.08172 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7286 ave 7286 max 7286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578276 ave 578276 max 578276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578276 Ave neighs/atom = 144.569 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.292232926826, Press = 7.26861744482945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8869.4453 -8869.4453 -9021.9025 -9021.9025 294.93887 294.93887 90319.908 90319.908 1706.0767 1706.0767 154000 -8874.5806 -8874.5806 -9023.7583 -9023.7583 288.59432 288.59432 90314.657 90314.657 -117.03718 -117.03718 Loop time of 52.5571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.599 hours/ns, 19.027 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.979 | 51.979 | 51.979 | 0.0 | 98.90 Neigh | 0.046929 | 0.046929 | 0.046929 | 0.0 | 0.09 Comm | 0.13089 | 0.13089 | 0.13089 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33861 | 0.33861 | 0.33861 | 0.0 | 0.64 Other | | 0.06209 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7287 ave 7287 max 7287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578348 ave 578348 max 578348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578348 Ave neighs/atom = 144.587 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.27751032851, Press = 7.39904242378929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8874.5806 -8874.5806 -9023.7583 -9023.7583 288.59432 288.59432 90314.657 90314.657 -117.03718 -117.03718 155000 -8875.7234 -8875.7234 -9024.8256 -9024.8256 288.44834 288.44834 90405.049 90405.049 1843.6124 1843.6124 Loop time of 54.4433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.123 hours/ns, 18.368 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.76 | 53.76 | 53.76 | 0.0 | 98.75 Neigh | 0.037687 | 0.037687 | 0.037687 | 0.0 | 0.07 Comm | 0.13082 | 0.13082 | 0.13082 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45316 | 0.45316 | 0.45316 | 0.0 | 0.83 Other | | 0.06152 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578424 ave 578424 max 578424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578424 Ave neighs/atom = 144.606 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.262570696008, Press = 7.37815832226083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8875.7234 -8875.7234 -9024.8256 -9024.8256 288.44834 288.44834 90405.049 90405.049 1843.6124 1843.6124 156000 -8877.29 -8877.29 -9028.4213 -9028.4213 292.37374 292.37374 90388.945 90388.945 -2641.5869 -2641.5869 Loop time of 56.1439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.539 ns/day, 15.596 hours/ns, 17.811 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.505 | 55.505 | 55.505 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17019 | 0.17019 | 0.17019 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38687 | 0.38687 | 0.38687 | 0.0 | 0.69 Other | | 0.08202 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7305 ave 7305 max 7305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578384 ave 578384 max 578384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578384 Ave neighs/atom = 144.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.26002524499, Press = 7.30776625834032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8877.29 -8877.29 -9028.4213 -9028.4213 292.37374 292.37374 90388.945 90388.945 -2641.5869 -2641.5869 157000 -8878.7073 -8878.7073 -9027.3543 -9027.3543 287.5676 287.5676 90358.756 90358.756 2243.2226 2243.2226 Loop time of 59.0108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.464 ns/day, 16.392 hours/ns, 16.946 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.441 | 58.441 | 58.441 | 0.0 | 99.03 Neigh | 0.035358 | 0.035358 | 0.035358 | 0.0 | 0.06 Comm | 0.091919 | 0.091919 | 0.091919 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36045 | 0.36045 | 0.36045 | 0.0 | 0.61 Other | | 0.08219 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7302 ave 7302 max 7302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578382 ave 578382 max 578382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578382 Ave neighs/atom = 144.595 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.267763439653, Press = 7.44777915815677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8878.7073 -8878.7073 -9027.3543 -9027.3543 287.5676 287.5676 90358.756 90358.756 2243.2226 2243.2226 158000 -8872.3942 -8872.3942 -9026.211 -9026.211 297.56908 297.56908 90443.224 90443.224 -99.740668 -99.740668 Loop time of 58.0526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.488 ns/day, 16.126 hours/ns, 17.226 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.434 | 57.434 | 57.434 | 0.0 | 98.93 Neigh | 0.040511 | 0.040511 | 0.040511 | 0.0 | 0.07 Comm | 0.15112 | 0.15112 | 0.15112 | 0.0 | 0.26 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.40494 | 0.40494 | 0.40494 | 0.0 | 0.70 Other | | 0.02218 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7296 ave 7296 max 7296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577880 ave 577880 max 577880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577880 Ave neighs/atom = 144.47 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.267036633401, Press = 7.28516994425945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8872.3942 -8872.3942 -9026.211 -9026.211 297.56908 297.56908 90443.224 90443.224 -99.740668 -99.740668 159000 -8880.0678 -8880.0678 -9032.3514 -9032.3514 294.60305 294.60305 90443.421 90443.421 -1680.543 -1680.543 Loop time of 57.4935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.970 hours/ns, 17.393 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57 | 57 | 57 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12523 | 0.12523 | 0.12523 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30606 | 0.30606 | 0.30606 | 0.0 | 0.53 Other | | 0.0617 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7283 ave 7283 max 7283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577852 ave 577852 max 577852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577852 Ave neighs/atom = 144.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.274547148947, Press = 7.16502289992699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8880.0678 -8880.0678 -9032.3514 -9032.3514 294.60305 294.60305 90443.421 90443.421 -1680.543 -1680.543 160000 -8874.2784 -8874.2784 -9027.4567 -9027.4567 296.3337 296.3337 90373.447 90373.447 -2962.3787 -2962.3787 Loop time of 58.9749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.465 ns/day, 16.382 hours/ns, 16.956 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.324 | 58.324 | 58.324 | 0.0 | 98.90 Neigh | 0.016748 | 0.016748 | 0.016748 | 0.0 | 0.03 Comm | 0.21228 | 0.21228 | 0.21228 | 0.0 | 0.36 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.3801 | 0.3801 | 0.3801 | 0.0 | 0.64 Other | | 0.04212 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578192 ave 578192 max 578192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578192 Ave neighs/atom = 144.548 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.279778830545, Press = 6.92269706624346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8874.2784 -8874.2784 -9027.4567 -9027.4567 296.3337 296.3337 90373.447 90373.447 -2962.3787 -2962.3787 161000 -8881.4997 -8881.4997 -9033.3594 -9033.3594 293.78277 293.78277 90485.932 90485.932 -1078.1934 -1078.1934 Loop time of 56.4195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.531 ns/day, 15.672 hours/ns, 17.724 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.64 | 55.64 | 55.64 | 0.0 | 98.62 Neigh | 0.038469 | 0.038469 | 0.038469 | 0.0 | 0.07 Comm | 0.1311 | 0.1311 | 0.1311 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49142 | 0.49142 | 0.49142 | 0.0 | 0.87 Other | | 0.1187 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7311 ave 7311 max 7311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577816 ave 577816 max 577816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577816 Ave neighs/atom = 144.454 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.288889700221, Press = 7.18112651527285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8881.4997 -8881.4997 -9033.3594 -9033.3594 293.78277 293.78277 90485.932 90485.932 -1078.1934 -1078.1934 162000 -8880.442 -8880.442 -9033.1797 -9033.1797 295.48153 295.48153 90439.217 90439.217 -313.32923 -313.32923 Loop time of 55.2268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.341 hours/ns, 18.107 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.559 | 54.559 | 54.559 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13004 | 0.13004 | 0.13004 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49594 | 0.49594 | 0.49594 | 0.0 | 0.90 Other | | 0.04133 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7309 ave 7309 max 7309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577640 ave 577640 max 577640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577640 Ave neighs/atom = 144.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.287686118012, Press = 6.88223228533538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8880.442 -8880.442 -9033.1797 -9033.1797 295.48153 295.48153 90439.217 90439.217 -313.32923 -313.32923 163000 -8880.8954 -8880.8954 -9031.211 -9031.211 290.7958 290.7958 90409.818 90409.818 3042.4221 3042.4221 Loop time of 54.8713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.242 hours/ns, 18.224 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.215 | 54.215 | 54.215 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17069 | 0.17069 | 0.17069 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42752 | 0.42752 | 0.42752 | 0.0 | 0.78 Other | | 0.05818 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7300 ave 7300 max 7300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578004 ave 578004 max 578004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578004 Ave neighs/atom = 144.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.27628206424, Press = 7.08877611165546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8880.8954 -8880.8954 -9031.211 -9031.211 290.7958 290.7958 90409.818 90409.818 3042.4221 3042.4221 164000 -8883.3762 -8883.3762 -9034.9476 -9034.9476 293.22516 293.22516 90423.969 90423.969 936.1661 936.1661 Loop time of 56.6602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.739 hours/ns, 17.649 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.971 | 55.971 | 55.971 | 0.0 | 98.78 Neigh | 0.039187 | 0.039187 | 0.039187 | 0.0 | 0.07 Comm | 0.14082 | 0.14082 | 0.14082 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.43794 | 0.43794 | 0.43794 | 0.0 | 0.77 Other | | 0.07146 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578080 ave 578080 max 578080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578080 Ave neighs/atom = 144.52 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.269966536576, Press = 7.02543728910547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8883.3762 -8883.3762 -9034.9476 -9034.9476 293.22516 293.22516 90423.969 90423.969 936.1661 936.1661 165000 -8888.814 -8888.814 -9035.9937 -9035.9937 284.72913 284.72913 90510.235 90510.235 -1744.9422 -1744.9422 Loop time of 62.2722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.387 ns/day, 17.298 hours/ns, 16.059 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.705 | 61.705 | 61.705 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13313 | 0.13313 | 0.13313 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39125 | 0.39125 | 0.39125 | 0.0 | 0.63 Other | | 0.04302 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7312 ave 7312 max 7312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578152 ave 578152 max 578152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578152 Ave neighs/atom = 144.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.261789397093, Press = 6.81989888780162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8888.814 -8888.814 -9035.9937 -9035.9937 284.72913 284.72913 90510.235 90510.235 -1744.9422 -1744.9422 166000 -8882.6307 -8882.6307 -9035.0083 -9035.0083 294.78468 294.78468 90419.519 90419.519 431.42164 431.42164 Loop time of 61.5655 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.102 hours/ns, 16.243 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.054 | 61.054 | 61.054 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13533 | 0.13533 | 0.13533 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33279 | 0.33279 | 0.33279 | 0.0 | 0.54 Other | | 0.04305 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577698 ave 577698 max 577698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577698 Ave neighs/atom = 144.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.254420471275, Press = 6.99706106593725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8882.6307 -8882.6307 -9035.0083 -9035.0083 294.78468 294.78468 90419.519 90419.519 431.42164 431.42164 167000 -8887.5253 -8887.5253 -9039.7702 -9039.7702 294.52812 294.52812 90454.808 90454.808 1320.1206 1320.1206 Loop time of 58.1248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.486 ns/day, 16.146 hours/ns, 17.204 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.594 | 57.594 | 57.594 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10077 | 0.10077 | 0.10077 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38835 | 0.38835 | 0.38835 | 0.0 | 0.67 Other | | 0.04196 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7302 ave 7302 max 7302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578144 ave 578144 max 578144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578144 Ave neighs/atom = 144.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.251717928347, Press = 7.00365989475314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8887.5253 -8887.5253 -9039.7702 -9039.7702 294.52812 294.52812 90454.808 90454.808 1320.1206 1320.1206 168000 -8884.0603 -8884.0603 -9036.4021 -9036.4021 294.71546 294.71546 90483.343 90483.343 -330.79201 -330.79201 Loop time of 59.6726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.448 ns/day, 16.576 hours/ns, 16.758 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.03 | 59.03 | 59.03 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1122 | 0.1122 | 0.1122 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44858 | 0.44858 | 0.44858 | 0.0 | 0.75 Other | | 0.08209 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577882 ave 577882 max 577882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577882 Ave neighs/atom = 144.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.258401569525, Press = 6.75342042216751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8884.0603 -8884.0603 -9036.4021 -9036.4021 294.71546 294.71546 90483.343 90483.343 -330.79201 -330.79201 169000 -8886.3754 -8886.3754 -9037.6057 -9037.6057 292.56524 292.56524 90560.105 90560.105 -634.28878 -634.28878 Loop time of 56.3558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.533 ns/day, 15.654 hours/ns, 17.744 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.797 | 55.797 | 55.797 | 0.0 | 99.01 Neigh | 0.032764 | 0.032764 | 0.032764 | 0.0 | 0.06 Comm | 0.091546 | 0.091546 | 0.091546 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41244 | 0.41244 | 0.41244 | 0.0 | 0.73 Other | | 0.02229 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7277 ave 7277 max 7277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577904 ave 577904 max 577904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577904 Ave neighs/atom = 144.476 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.263565494528, Press = 6.87170295410623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8886.3754 -8886.3754 -9037.6057 -9037.6057 292.56524 292.56524 90560.105 90560.105 -634.28878 -634.28878 170000 -8881.5415 -8881.5415 -9034.6531 -9034.6531 296.20485 296.20485 90479.019 90479.019 344.38819 344.38819 Loop time of 57.7828 on 1 procs for 1000 steps with 4000 atoms Performance: 1.495 ns/day, 16.051 hours/ns, 17.306 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.27 | 57.27 | 57.27 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13095 | 0.13095 | 0.13095 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35931 | 0.35931 | 0.35931 | 0.0 | 0.62 Other | | 0.02206 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576724 ave 576724 max 576724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576724 Ave neighs/atom = 144.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.263849792554, Press = 6.69836577422989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8881.5415 -8881.5415 -9034.6531 -9034.6531 296.20485 296.20485 90479.019 90479.019 344.38819 344.38819 171000 -8886.5994 -8886.5994 -9035.1409 -9035.1409 287.36355 287.36355 90606.109 90606.109 2651.24 2651.24 Loop time of 57.4951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.971 hours/ns, 17.393 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.872 | 56.872 | 56.872 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089173 | 0.089173 | 0.089173 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41143 | 0.41143 | 0.41143 | 0.0 | 0.72 Other | | 0.1222 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7286 ave 7286 max 7286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577602 ave 577602 max 577602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577602 Ave neighs/atom = 144.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.268758309509, Press = 6.63675919961867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8886.5994 -8886.5994 -9035.1409 -9035.1409 287.36355 287.36355 90606.109 90606.109 2651.24 2651.24 172000 -8884.8273 -8884.8273 -9037.8956 -9037.8956 296.12114 296.12114 90478.335 90478.335 49.65378 49.65378 Loop time of 60.4965 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.805 hours/ns, 16.530 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.934 | 59.934 | 59.934 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093784 | 0.093784 | 0.093784 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4059 | 0.4059 | 0.4059 | 0.0 | 0.67 Other | | 0.06266 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7277 ave 7277 max 7277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576926 ave 576926 max 576926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576926 Ave neighs/atom = 144.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.276591773806, Press = 6.66615338406355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8884.8273 -8884.8273 -9037.8956 -9037.8956 296.12114 296.12114 90478.335 90478.335 49.65378 49.65378 173000 -8886.2803 -8886.2803 -9038.5975 -9038.5975 294.66789 294.66789 90485.267 90485.267 1872.0561 1872.0561 Loop time of 58.1532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.486 ns/day, 16.154 hours/ns, 17.196 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.613 | 57.613 | 57.613 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090385 | 0.090385 | 0.090385 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40747 | 0.40747 | 0.40747 | 0.0 | 0.70 Other | | 0.04202 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577890 ave 577890 max 577890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577890 Ave neighs/atom = 144.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.273605592128, Press = 6.63056295530962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8886.2803 -8886.2803 -9038.5975 -9038.5975 294.66789 294.66789 90485.267 90485.267 1872.0561 1872.0561 174000 -8886.143 -8886.143 -9037.3651 -9037.3651 292.54936 292.54936 90450.534 90450.534 3626.4332 3626.4332 Loop time of 54.9442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.262 hours/ns, 18.200 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.424 | 54.424 | 54.424 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083598 | 0.083598 | 0.083598 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39528 | 0.39528 | 0.39528 | 0.0 | 0.72 Other | | 0.04141 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7278 ave 7278 max 7278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577700 ave 577700 max 577700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577700 Ave neighs/atom = 144.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.285886466163, Press = 6.41656835527705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8886.143 -8886.143 -9037.3651 -9037.3651 292.54936 292.54936 90450.534 90450.534 3626.4332 3626.4332 175000 -8890.2732 -8890.2732 -9039.3643 -9039.3643 288.42671 288.42671 90548.507 90548.507 64.975737 64.975737 Loop time of 52.9689 on 1 procs for 1000 steps with 4000 atoms Performance: 1.631 ns/day, 14.714 hours/ns, 18.879 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.495 | 52.495 | 52.495 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090691 | 0.090691 | 0.090691 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30133 | 0.30133 | 0.30133 | 0.0 | 0.57 Other | | 0.08152 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7288 ave 7288 max 7288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577908 ave 577908 max 577908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577908 Ave neighs/atom = 144.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.281604517323, Press = 6.40299760424203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8890.2732 -8890.2732 -9039.3643 -9039.3643 288.42671 288.42671 90548.507 90548.507 64.975737 64.975737 176000 -8886.585 -8886.585 -9035.4904 -9035.4904 288.06757 288.06757 90525.322 90525.322 244.83902 244.83902 Loop time of 54.3912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.109 hours/ns, 18.385 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.782 | 53.782 | 53.782 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16079 | 0.16079 | 0.16079 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.40654 | 0.40654 | 0.40654 | 0.0 | 0.75 Other | | 0.04216 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577270 ave 577270 max 577270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577270 Ave neighs/atom = 144.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.278000537481, Press = 6.23799346437776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8886.585 -8886.585 -9035.4904 -9035.4904 288.06757 288.06757 90525.322 90525.322 244.83902 244.83902 177000 -8893.7691 -8893.7691 -9042.5776 -9042.5776 287.87997 287.87997 90503.21 90503.21 2847.6902 2847.6902 Loop time of 55.1116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.568 ns/day, 15.309 hours/ns, 18.145 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.567 | 54.567 | 54.567 | 0.0 | 99.01 Neigh | 0.037301 | 0.037301 | 0.037301 | 0.0 | 0.07 Comm | 0.070543 | 0.070543 | 0.070543 | 0.0 | 0.13 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.39615 | 0.39615 | 0.39615 | 0.0 | 0.72 Other | | 0.04105 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7270 ave 7270 max 7270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577190 ave 577190 max 577190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577190 Ave neighs/atom = 144.298 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.2678862493, Press = 6.20777090106456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8893.7691 -8893.7691 -9042.5776 -9042.5776 287.87997 287.87997 90503.21 90503.21 2847.6902 2847.6902 178000 -8888.0245 -8888.0245 -9041.7316 -9041.7316 297.35676 297.35676 90580.523 90580.523 -79.417028 -79.417028 Loop time of 52.3534 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.543 hours/ns, 19.101 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.787 | 51.787 | 51.787 | 0.0 | 98.92 Neigh | 0.037242 | 0.037242 | 0.037242 | 0.0 | 0.07 Comm | 0.089384 | 0.089384 | 0.089384 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3572 | 0.3572 | 0.3572 | 0.0 | 0.68 Other | | 0.08256 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576920 ave 576920 max 576920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576920 Ave neighs/atom = 144.23 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.259316964707, Press = 6.21907768189007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8888.0245 -8888.0245 -9041.7316 -9041.7316 297.35676 297.35676 90580.523 90580.523 -79.417028 -79.417028 179000 -8890.1511 -8890.1511 -9039.7378 -9039.7378 289.38566 289.38566 90552.974 90552.974 1054.6161 1054.6161 Loop time of 51.3101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.253 hours/ns, 19.489 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.658 | 50.658 | 50.658 | 0.0 | 98.73 Neigh | 0.042709 | 0.042709 | 0.042709 | 0.0 | 0.08 Comm | 0.10965 | 0.10965 | 0.10965 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47843 | 0.47843 | 0.47843 | 0.0 | 0.93 Other | | 0.02123 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7287 ave 7287 max 7287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577344 ave 577344 max 577344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577344 Ave neighs/atom = 144.336 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.259963328514, Press = 6.32998355719294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8890.1511 -8890.1511 -9039.7378 -9039.7378 289.38566 289.38566 90552.974 90552.974 1054.6161 1054.6161 180000 -8887.939 -8887.939 -9037.8679 -9037.8679 290.04766 290.04766 90584.243 90584.243 -1088.4317 -1088.4317 Loop time of 50.3532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.716 ns/day, 13.987 hours/ns, 19.860 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.873 | 49.873 | 49.873 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099517 | 0.099517 | 0.099517 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27967 | 0.27967 | 0.27967 | 0.0 | 0.56 Other | | 0.1014 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7318 ave 7318 max 7318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577232 ave 577232 max 577232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577232 Ave neighs/atom = 144.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.265081533948, Press = 6.15773845383667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8887.939 -8887.939 -9037.8679 -9037.8679 290.04766 290.04766 90584.243 90584.243 -1088.4317 -1088.4317 181000 -8888.5759 -8888.5759 -9040.5956 -9040.5956 294.09243 294.09243 90589.277 90589.277 3162.4048 3162.4048 Loop time of 52.9886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.631 ns/day, 14.719 hours/ns, 18.872 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.472 | 52.472 | 52.472 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1303 | 0.1303 | 0.1303 | 0.0 | 0.25 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.32464 | 0.32464 | 0.32464 | 0.0 | 0.61 Other | | 0.06181 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576978 ave 576978 max 576978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576978 Ave neighs/atom = 144.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.274496476756, Press = 6.11801507542065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8888.5759 -8888.5759 -9040.5956 -9040.5956 294.09243 294.09243 90589.277 90589.277 3162.4048 3162.4048 182000 -8890.7233 -8890.7233 -9040.3694 -9040.3694 289.50059 289.50059 90529.065 90529.065 2850.1263 2850.1263 Loop time of 51.3573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.682 ns/day, 14.266 hours/ns, 19.471 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.781 | 50.781 | 50.781 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11902 | 0.11902 | 0.11902 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37574 | 0.37574 | 0.37574 | 0.0 | 0.73 Other | | 0.08137 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7287 ave 7287 max 7287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576980 ave 576980 max 576980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576980 Ave neighs/atom = 144.245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.278762273399, Press = 6.16693233284617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8890.7233 -8890.7233 -9040.3694 -9040.3694 289.50059 289.50059 90529.065 90529.065 2850.1263 2850.1263 183000 -8889.543 -8889.543 -9040.6284 -9040.6284 292.28491 292.28491 90571.87 90571.87 2207.604 2207.604 Loop time of 53.9806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.995 hours/ns, 18.525 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.441 | 53.441 | 53.441 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09035 | 0.09035 | 0.09035 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40794 | 0.40794 | 0.40794 | 0.0 | 0.76 Other | | 0.04171 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7293 ave 7293 max 7293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577296 ave 577296 max 577296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577296 Ave neighs/atom = 144.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.286688501073, Press = 6.16796437152626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8889.543 -8889.543 -9040.6284 -9040.6284 292.28491 292.28491 90571.87 90571.87 2207.604 2207.604 184000 -8889.3323 -8889.3323 -9042.0017 -9042.0017 295.34921 295.34921 90594.328 90594.328 -160.83725 -160.83725 Loop time of 52.0848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.659 ns/day, 14.468 hours/ns, 19.199 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.569 | 51.569 | 51.569 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059443 | 0.059443 | 0.059443 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3945 | 0.3945 | 0.3945 | 0.0 | 0.76 Other | | 0.06138 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7287 ave 7287 max 7287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576924 ave 576924 max 576924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576924 Ave neighs/atom = 144.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.289505872479, Press = 6.10070230829076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8889.3323 -8889.3323 -9042.0017 -9042.0017 295.34921 295.34921 90594.328 90594.328 -160.83725 -160.83725 185000 -8892.797 -8892.797 -9041.8065 -9041.8065 288.26891 288.26891 90654.432 90654.432 -1589.0963 -1589.0963 Loop time of 48.6788 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.522 hours/ns, 20.543 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.088 | 48.088 | 48.088 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13358 | 0.13358 | 0.13358 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40631 | 0.40631 | 0.40631 | 0.0 | 0.83 Other | | 0.05109 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7289 ave 7289 max 7289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577050 ave 577050 max 577050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577050 Ave neighs/atom = 144.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.298723878676, Press = 6.09129269193335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8892.797 -8892.797 -9041.8065 -9041.8065 288.26891 288.26891 90654.432 90654.432 -1589.0963 -1589.0963 186000 -8889.0439 -8889.0439 -9041.9986 -9041.9986 295.90125 295.90125 90630.42 90630.42 -1436.3003 -1436.3003 Loop time of 41.6866 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.580 hours/ns, 23.989 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.327 | 41.327 | 41.327 | 0.0 | 99.14 Neigh | 0.028692 | 0.028692 | 0.028692 | 0.0 | 0.07 Comm | 0.087762 | 0.087762 | 0.087762 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22218 | 0.22218 | 0.22218 | 0.0 | 0.53 Other | | 0.02048 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7288 ave 7288 max 7288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577028 ave 577028 max 577028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577028 Ave neighs/atom = 144.257 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.301702042996, Press = 6.10522674651735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8889.0439 -8889.0439 -9041.9986 -9041.9986 295.90125 295.90125 90630.42 90630.42 -1436.3003 -1436.3003 187000 -8892.6638 -8892.6638 -9045.0782 -9045.0782 294.85607 294.85607 90635.887 90635.887 -2930.2027 -2930.2027 Loop time of 43.017 on 1 procs for 1000 steps with 4000 atoms Performance: 2.009 ns/day, 11.949 hours/ns, 23.247 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.554 | 42.554 | 42.554 | 0.0 | 98.92 Neigh | 0.036733 | 0.036733 | 0.036733 | 0.0 | 0.09 Comm | 0.10263 | 0.10263 | 0.10263 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28239 | 0.28239 | 0.28239 | 0.0 | 0.66 Other | | 0.04088 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7301 ave 7301 max 7301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577120 ave 577120 max 577120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577120 Ave neighs/atom = 144.28 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.293003798669, Press = 5.96612478622993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8892.6638 -8892.6638 -9045.0782 -9045.0782 294.85607 294.85607 90635.887 90635.887 -2930.2027 -2930.2027 188000 -8897.4917 -8897.4917 -9045.086 -9045.086 285.53109 285.53109 90655.793 90655.793 -2909.0499 -2909.0499 Loop time of 41.5707 on 1 procs for 1000 steps with 4000 atoms Performance: 2.078 ns/day, 11.547 hours/ns, 24.055 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.119 | 41.119 | 41.119 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06825 | 0.06825 | 0.06825 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34216 | 0.34216 | 0.34216 | 0.0 | 0.82 Other | | 0.04103 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7301 ave 7301 max 7301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576796 ave 576796 max 576796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576796 Ave neighs/atom = 144.199 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.286108852321, Press = 5.9687417851503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8897.4917 -8897.4917 -9045.086 -9045.086 285.53109 285.53109 90655.793 90655.793 -2909.0499 -2909.0499 189000 -8890.7865 -8890.7865 -9043.6956 -9043.6956 295.81306 295.81306 90645.398 90645.398 -947.31991 -947.31991 Loop time of 39.0079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.215 ns/day, 10.836 hours/ns, 25.636 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.626 | 38.626 | 38.626 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048198 | 0.048198 | 0.048198 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3131 | 0.3131 | 0.3131 | 0.0 | 0.80 Other | | 0.02091 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7296 ave 7296 max 7296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576366 ave 576366 max 576366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576366 Ave neighs/atom = 144.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.27578350116, Press = 6.07216177905814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8890.7865 -8890.7865 -9043.6956 -9043.6956 295.81306 295.81306 90645.398 90645.398 -947.31991 -947.31991 190000 -8892.9665 -8892.9665 -9043.6904 -9043.6904 291.5856 291.5856 90647.473 90647.473 664.8547 664.8547 Loop time of 40.5863 on 1 procs for 1000 steps with 4000 atoms Performance: 2.129 ns/day, 11.274 hours/ns, 24.639 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.197 | 40.197 | 40.197 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11192 | 0.11192 | 0.11192 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25674 | 0.25674 | 0.25674 | 0.0 | 0.63 Other | | 0.0208 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576818 ave 576818 max 576818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576818 Ave neighs/atom = 144.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.271742823577, Press = 5.90626152934448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8892.9665 -8892.9665 -9043.6904 -9043.6904 291.5856 291.5856 90647.473 90647.473 664.8547 664.8547 191000 -8895.2041 -8895.2041 -9044.9629 -9044.9629 289.71841 289.71841 90566.885 90566.885 -322.65144 -322.65144 Loop time of 43.2248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.999 ns/day, 12.007 hours/ns, 23.135 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.757 | 42.757 | 42.757 | 0.0 | 98.92 Neigh | 0.016537 | 0.016537 | 0.016537 | 0.0 | 0.04 Comm | 0.068479 | 0.068479 | 0.068479 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28182 | 0.28182 | 0.28182 | 0.0 | 0.65 Other | | 0.1012 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577804 ave 577804 max 577804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577804 Ave neighs/atom = 144.451 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.277118261277, Press = 6.01063106494203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8895.2041 -8895.2041 -9044.9629 -9044.9629 289.71841 289.71841 90566.885 90566.885 -322.65144 -322.65144 192000 -8892.8298 -8892.8298 -9045.1066 -9045.1066 294.58985 294.58985 90656.122 90656.122 -2016.7227 -2016.7227 Loop time of 42.8247 on 1 procs for 1000 steps with 4000 atoms Performance: 2.018 ns/day, 11.896 hours/ns, 23.351 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.313 | 42.313 | 42.313 | 0.0 | 98.81 Neigh | 0.061035 | 0.061035 | 0.061035 | 0.0 | 0.14 Comm | 0.04799 | 0.04799 | 0.04799 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3517 | 0.3517 | 0.3517 | 0.0 | 0.82 Other | | 0.05089 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576614 ave 576614 max 576614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576614 Ave neighs/atom = 144.154 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.273097068371, Press = 5.78648399788588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8892.8298 -8892.8298 -9045.1066 -9045.1066 294.58985 294.58985 90656.122 90656.122 -2016.7227 -2016.7227 193000 -8899.0334 -8899.0334 -9048.7646 -9048.7646 289.66522 289.66522 90674.377 90674.377 -2127.4396 -2127.4396 Loop time of 43.2888 on 1 procs for 1000 steps with 4000 atoms Performance: 1.996 ns/day, 12.025 hours/ns, 23.101 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.836 | 42.836 | 42.836 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12839 | 0.12839 | 0.12839 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28308 | 0.28308 | 0.28308 | 0.0 | 0.65 Other | | 0.04119 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7287 ave 7287 max 7287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576874 ave 576874 max 576874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576874 Ave neighs/atom = 144.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.276763196294, Press = 5.7231354706118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8899.0334 -8899.0334 -9048.7646 -9048.7646 289.66522 289.66522 90674.377 90674.377 -2127.4396 -2127.4396 194000 -8895.4874 -8895.4874 -9048.9298 -9048.9298 296.84473 296.84473 90665.28 90665.28 1645.0328 1645.0328 Loop time of 41.6173 on 1 procs for 1000 steps with 4000 atoms Performance: 2.076 ns/day, 11.560 hours/ns, 24.028 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.164 | 41.164 | 41.164 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10861 | 0.10861 | 0.10861 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28349 | 0.28349 | 0.28349 | 0.0 | 0.68 Other | | 0.06142 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7276 ave 7276 max 7276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576802 ave 576802 max 576802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576802 Ave neighs/atom = 144.201 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.279113563052, Press = 5.93419648589081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8895.4874 -8895.4874 -9048.9298 -9048.9298 296.84473 296.84473 90665.28 90665.28 1645.0328 1645.0328 195000 -8904.1429 -8904.1429 -9054.0165 -9054.0165 289.94062 289.94062 90547.758 90547.758 1311.8568 1311.8568 Loop time of 40.9719 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.381 hours/ns, 24.407 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.332 | 40.332 | 40.332 | 0.0 | 98.44 Neigh | 0.039183 | 0.039183 | 0.039183 | 0.0 | 0.10 Comm | 0.12828 | 0.12828 | 0.12828 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45113 | 0.45113 | 0.45113 | 0.0 | 1.10 Other | | 0.02084 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7296 ave 7296 max 7296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577204 ave 577204 max 577204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577204 Ave neighs/atom = 144.301 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.268376224517, Press = 5.91361774413513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8904.1429 -8904.1429 -9054.0165 -9054.0165 289.94062 289.94062 90547.758 90547.758 1311.8568 1311.8568 196000 -8894.9872 -8894.9872 -9047.0034 -9047.0034 294.0857 294.0857 90642.124 90642.124 -1420.4245 -1420.4245 Loop time of 40.6156 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.282 hours/ns, 24.621 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.166 | 40.166 | 40.166 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067831 | 0.067831 | 0.067831 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32091 | 0.32091 | 0.32091 | 0.0 | 0.79 Other | | 0.06061 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7304 ave 7304 max 7304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577268 ave 577268 max 577268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577268 Ave neighs/atom = 144.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.263395449282, Press = 5.77422094174808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8894.9872 -8894.9872 -9047.0034 -9047.0034 294.0857 294.0857 90642.124 90642.124 -1420.4245 -1420.4245 197000 -8895.8727 -8895.8727 -9048.8322 -9048.8322 295.91053 295.91053 90675.975 90675.975 -507.80816 -507.80816 Loop time of 41.1448 on 1 procs for 1000 steps with 4000 atoms Performance: 2.100 ns/day, 11.429 hours/ns, 24.304 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.694 | 40.694 | 40.694 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068322 | 0.068322 | 0.068322 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34186 | 0.34186 | 0.34186 | 0.0 | 0.83 Other | | 0.04086 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7296 ave 7296 max 7296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576910 ave 576910 max 576910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576910 Ave neighs/atom = 144.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.262617505682, Press = 5.77326325192066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8895.8727 -8895.8727 -9048.8322 -9048.8322 295.91053 295.91053 90675.975 90675.975 -507.80816 -507.80816 198000 -8898.9158 -8898.9158 -9050.1082 -9050.1082 292.49203 292.49203 90607.972 90607.972 2037.9448 2037.9448 Loop time of 40.9485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.110 ns/day, 11.375 hours/ns, 24.421 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.519 | 40.519 | 40.519 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067904 | 0.067904 | 0.067904 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28092 | 0.28092 | 0.28092 | 0.0 | 0.69 Other | | 0.08062 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576376 ave 576376 max 576376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576376 Ave neighs/atom = 144.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.264082386937, Press = 5.54118551043565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8898.9158 -8898.9158 -9050.1082 -9050.1082 292.49203 292.49203 90607.972 90607.972 2037.9448 2037.9448 199000 -8892.9393 -8892.9393 -9045.629 -9045.629 295.38856 295.38856 90582.987 90582.987 -308.96939 -308.96939 Loop time of 49.8348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.734 ns/day, 13.843 hours/ns, 20.066 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.404 | 49.404 | 49.404 | 0.0 | 99.13 Neigh | 0.037101 | 0.037101 | 0.037101 | 0.0 | 0.07 Comm | 0.049181 | 0.049181 | 0.049181 | 0.0 | 0.10 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28394 | 0.28394 | 0.28394 | 0.0 | 0.57 Other | | 0.06095 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7293 ave 7293 max 7293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577070 ave 577070 max 577070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577070 Ave neighs/atom = 144.268 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266305189871, Press = 5.6284676517279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8892.9393 -8892.9393 -9045.629 -9045.629 295.38856 295.38856 90582.987 90582.987 -308.96939 -308.96939 200000 -8899.338 -8899.338 -9048.395 -9048.395 288.36091 288.36091 90610.428 90610.428 1375.8905 1375.8905 Loop time of 52.1633 on 1 procs for 1000 steps with 4000 atoms Performance: 1.656 ns/day, 14.490 hours/ns, 19.171 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.538 | 51.538 | 51.538 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10916 | 0.10916 | 0.10916 | 0.0 | 0.21 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.47463 | 0.47463 | 0.47463 | 0.0 | 0.91 Other | | 0.04124 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7302 ave 7302 max 7302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577228 ave 577228 max 577228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577228 Ave neighs/atom = 144.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.272055213802, Press = 5.77664213945821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8899.338 -8899.338 -9048.395 -9048.395 288.36091 288.36091 90610.428 90610.428 1375.8905 1375.8905 201000 -8894.7622 -8894.7622 -9049.2826 -9049.2826 298.93011 298.93011 90538.693 90538.693 2074.5033 2074.5033 Loop time of 50.0569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.905 hours/ns, 19.977 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.572 | 49.572 | 49.572 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069354 | 0.069354 | 0.069354 | 0.0 | 0.14 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38416 | 0.38416 | 0.38416 | 0.0 | 0.77 Other | | 0.03128 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576742 ave 576742 max 576742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576742 Ave neighs/atom = 144.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.275765868954, Press = 5.6275349816655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8894.7622 -8894.7622 -9049.2826 -9049.2826 298.93011 298.93011 90538.693 90538.693 2074.5033 2074.5033 202000 -8897.091 -8897.091 -9052.1291 -9052.1291 299.93173 299.93173 90597.595 90597.595 2146.4641 2146.4641 Loop time of 51.4026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.681 ns/day, 14.278 hours/ns, 19.454 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.93 | 50.93 | 50.93 | 0.0 | 99.08 Neigh | 0.016756 | 0.016756 | 0.016756 | 0.0 | 0.03 Comm | 0.12965 | 0.12965 | 0.12965 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2851 | 0.2851 | 0.2851 | 0.0 | 0.55 Other | | 0.04137 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577294 ave 577294 max 577294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577294 Ave neighs/atom = 144.323 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.276712963411, Press = 5.6520256211431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8897.091 -8897.091 -9052.1291 -9052.1291 299.93173 299.93173 90597.595 90597.595 2146.4641 2146.4641 203000 -8897.9614 -8897.9614 -9050.0808 -9050.0808 294.2852 294.2852 90642.574 90642.574 -381.10749 -381.10749 Loop time of 51.2421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.686 ns/day, 14.234 hours/ns, 19.515 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.819 | 50.819 | 50.819 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090257 | 0.090257 | 0.090257 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29202 | 0.29202 | 0.29202 | 0.0 | 0.57 Other | | 0.04117 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7286 ave 7286 max 7286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577286 ave 577286 max 577286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577286 Ave neighs/atom = 144.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.28579147796, Press = 5.65293820372427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8897.9614 -8897.9614 -9050.0808 -9050.0808 294.2852 294.2852 90642.574 90642.574 -381.10749 -381.10749 204000 -8896.209 -8896.209 -9048.7548 -9048.7548 295.11006 295.11006 90668.352 90668.352 1791.6434 1791.6434 Loop time of 50.9452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.151 hours/ns, 19.629 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.493 | 50.493 | 50.493 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13787 | 0.13787 | 0.13787 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28266 | 0.28266 | 0.28266 | 0.0 | 0.55 Other | | 0.03139 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7297 ave 7297 max 7297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576616 ave 576616 max 576616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576616 Ave neighs/atom = 144.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.286068300339, Press = 5.52371673227917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8896.209 -8896.209 -9048.7548 -9048.7548 295.11006 295.11006 90668.352 90668.352 1791.6434 1791.6434 205000 -8897.4774 -8897.4774 -9048.9009 -9048.9009 292.93914 292.93914 90672.667 90672.667 -1653.5083 -1653.5083 Loop time of 52.1851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.656 ns/day, 14.496 hours/ns, 19.163 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.675 | 51.675 | 51.675 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16965 | 0.16965 | 0.16965 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29866 | 0.29866 | 0.29866 | 0.0 | 0.57 Other | | 0.04137 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7306 ave 7306 max 7306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576352 ave 576352 max 576352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576352 Ave neighs/atom = 144.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.296173987237, Press = 5.44960310672706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8897.4774 -8897.4774 -9048.9009 -9048.9009 292.93914 292.93914 90672.667 90672.667 -1653.5083 -1653.5083 206000 -8893.5802 -8893.5802 -9051.0913 -9051.0913 304.71582 304.71582 90666.063 90666.063 -3202.5711 -3202.5711 Loop time of 51.1898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.219 hours/ns, 19.535 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.775 | 50.775 | 50.775 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11959 | 0.11959 | 0.11959 | 0.0 | 0.23 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.27403 | 0.27403 | 0.27403 | 0.0 | 0.54 Other | | 0.02144 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576442 ave 576442 max 576442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576442 Ave neighs/atom = 144.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.299139153411, Press = 5.36333195351608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8893.5802 -8893.5802 -9051.0913 -9051.0913 304.71582 304.71582 90666.063 90666.063 -3202.5711 -3202.5711 207000 -8900.4375 -8900.4375 -9052.5882 -9052.5882 294.34592 294.34592 90644.232 90644.232 -198.85462 -198.85462 Loop time of 50.6319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.064 hours/ns, 19.750 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.027 | 50.027 | 50.027 | 0.0 | 98.80 Neigh | 0.059763 | 0.059763 | 0.059763 | 0.0 | 0.12 Comm | 0.15942 | 0.15942 | 0.15942 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30479 | 0.30479 | 0.30479 | 0.0 | 0.60 Other | | 0.08141 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576612 ave 576612 max 576612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576612 Ave neighs/atom = 144.153 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.304689450275, Press = 5.41434924883054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8900.4375 -8900.4375 -9052.5882 -9052.5882 294.34592 294.34592 90644.232 90644.232 -198.85462 -198.85462 208000 -8894.7012 -8894.7012 -9047.977 -9047.977 296.52237 296.52237 90545.585 90545.585 949.7926 949.7926 Loop time of 49.1523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.758 ns/day, 13.653 hours/ns, 20.345 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.472 | 48.472 | 48.472 | 0.0 | 98.62 Neigh | 0.038908 | 0.038908 | 0.038908 | 0.0 | 0.08 Comm | 0.11973 | 0.11973 | 0.11973 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46074 | 0.46074 | 0.46074 | 0.0 | 0.94 Other | | 0.06123 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577256 ave 577256 max 577256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577256 Ave neighs/atom = 144.314 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.308010627781, Press = 5.50195721659156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8894.7012 -8894.7012 -9047.977 -9047.977 296.52237 296.52237 90545.585 90545.585 949.7926 949.7926 209000 -8898.7592 -8898.7592 -9052.1836 -9052.1836 296.80992 296.80992 90713.518 90713.518 -2839.0677 -2839.0677 Loop time of 48.1686 on 1 procs for 1000 steps with 4000 atoms Performance: 1.794 ns/day, 13.380 hours/ns, 20.760 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.593 | 47.593 | 47.593 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09962 | 0.09962 | 0.09962 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41426 | 0.41426 | 0.41426 | 0.0 | 0.86 Other | | 0.06144 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7304 ave 7304 max 7304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577176 ave 577176 max 577176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577176 Ave neighs/atom = 144.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.311322038428, Press = 5.43783892871773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8898.7592 -8898.7592 -9052.1836 -9052.1836 296.80992 296.80992 90713.518 90713.518 -2839.0677 -2839.0677 210000 -8899.3531 -8899.3531 -9051.5964 -9051.5964 294.52505 294.52505 90703.864 90703.864 -1423.5002 -1423.5002 Loop time of 48.765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.546 hours/ns, 20.507 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.229 | 48.229 | 48.229 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10951 | 0.10951 | 0.10951 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36395 | 0.36395 | 0.36395 | 0.0 | 0.75 Other | | 0.06198 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576122 ave 576122 max 576122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576122 Ave neighs/atom = 144.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.318734846291, Press = 5.34894609208045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -8899.3531 -8899.3531 -9051.5964 -9051.5964 294.52505 294.52505 90703.864 90703.864 -1423.5002 -1423.5002 211000 -8900.6063 -8900.6063 -9050.0445 -9050.0445 289.09831 289.09831 90540.397 90540.397 3139.0266 3139.0266 Loop time of 47.6669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.241 hours/ns, 20.979 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.249 | 47.249 | 47.249 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12092 | 0.12092 | 0.12092 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25597 | 0.25597 | 0.25597 | 0.0 | 0.54 Other | | 0.04126 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7266 ave 7266 max 7266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576234 ave 576234 max 576234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576234 Ave neighs/atom = 144.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.315475087913, Press = 5.31508144474799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -8900.6063 -8900.6063 -9050.0445 -9050.0445 289.09831 289.09831 90540.397 90540.397 3139.0266 3139.0266 212000 -8901.6625 -8901.6625 -9054.6903 -9054.6903 296.04274 296.04274 90624.388 90624.388 -1072.8334 -1072.8334 Loop time of 46.6661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.963 hours/ns, 21.429 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.23 | 46.23 | 46.23 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10943 | 0.10943 | 0.10943 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28472 | 0.28472 | 0.28472 | 0.0 | 0.61 Other | | 0.04154 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7286 ave 7286 max 7286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577364 ave 577364 max 577364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577364 Ave neighs/atom = 144.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.310578176534, Press = 5.27552854605768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -8901.6625 -8901.6625 -9054.6903 -9054.6903 296.04274 296.04274 90624.388 90624.388 -1072.8334 -1072.8334 213000 -8898.1818 -8898.1818 -9050.8995 -9050.8995 295.44291 295.44291 90603.006 90603.006 -2152.1134 -2152.1134 Loop time of 46.5986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.944 hours/ns, 21.460 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.146 | 46.146 | 46.146 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14978 | 0.14978 | 0.14978 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26159 | 0.26159 | 0.26159 | 0.0 | 0.56 Other | | 0.04134 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7265 ave 7265 max 7265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576706 ave 576706 max 576706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576706 Ave neighs/atom = 144.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.301454830024, Press = 5.31976253993893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -8898.1818 -8898.1818 -9050.8995 -9050.8995 295.44291 295.44291 90603.006 90603.006 -2152.1134 -2152.1134 214000 -8903.3827 -8903.3827 -9052.7774 -9052.7774 289.0142 289.0142 90619.902 90619.902 3540.1569 3540.1569 Loop time of 46.7687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.847 ns/day, 12.991 hours/ns, 21.382 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.23 | 46.23 | 46.23 | 0.0 | 98.85 Neigh | 0.03636 | 0.03636 | 0.03636 | 0.0 | 0.08 Comm | 0.11968 | 0.11968 | 0.11968 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34163 | 0.34163 | 0.34163 | 0.0 | 0.73 Other | | 0.04145 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7280 ave 7280 max 7280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577180 ave 577180 max 577180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577180 Ave neighs/atom = 144.295 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.294965281873, Press = 5.20420429746445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -8903.3827 -8903.3827 -9052.7774 -9052.7774 289.0142 289.0142 90619.902 90619.902 3540.1569 3540.1569 215000 -8898.0603 -8898.0603 -9049.6936 -9049.6936 293.3449 293.3449 90648.665 90648.665 -2560.2613 -2560.2613 Loop time of 48.8808 on 1 procs for 1000 steps with 4000 atoms Performance: 1.768 ns/day, 13.578 hours/ns, 20.458 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.413 | 48.413 | 48.413 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12977 | 0.12977 | 0.12977 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28644 | 0.28644 | 0.28644 | 0.0 | 0.59 Other | | 0.0512 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7300 ave 7300 max 7300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576640 ave 576640 max 576640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576640 Ave neighs/atom = 144.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.289557501744, Press = 5.27435507042259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -8898.0603 -8898.0603 -9049.6936 -9049.6936 293.3449 293.3449 90648.665 90648.665 -2560.2613 -2560.2613 216000 -8905.1008 -8905.1008 -9054.1694 -9054.1694 288.38344 288.38344 90557.049 90557.049 3749.335 3749.335 Loop time of 53.7325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.926 hours/ns, 18.611 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.186 | 53.186 | 53.186 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12976 | 0.12976 | 0.12976 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39492 | 0.39492 | 0.39492 | 0.0 | 0.73 Other | | 0.02139 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7305 ave 7305 max 7305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576666 ave 576666 max 576666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576666 Ave neighs/atom = 144.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.283922523872, Press = 5.30771133070067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -8905.1008 -8905.1008 -9054.1694 -9054.1694 288.38344 288.38344 90557.049 90557.049 3749.335 3749.335 217000 -8899.7898 -8899.7898 -9052.3833 -9052.3833 295.2024 295.2024 90691.511 90691.511 -4447.8344 -4447.8344 Loop time of 53.7894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.942 hours/ns, 18.591 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.143 | 53.143 | 53.143 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10954 | 0.10954 | 0.10954 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49515 | 0.49515 | 0.49515 | 0.0 | 0.92 Other | | 0.04129 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577364 ave 577364 max 577364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577364 Ave neighs/atom = 144.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.27618830602, Press = 5.38204397248088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -8899.7898 -8899.7898 -9052.3833 -9052.3833 295.2024 295.2024 90691.511 90691.511 -4447.8344 -4447.8344 218000 -8905.09 -8905.09 -9055.5919 -9055.5919 291.15597 291.15597 90589.178 90589.178 -2765.6164 -2765.6164 Loop time of 53.2081 on 1 procs for 1000 steps with 4000 atoms Performance: 1.624 ns/day, 14.780 hours/ns, 18.794 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.793 | 52.793 | 52.793 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068975 | 0.068975 | 0.068975 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32476 | 0.32476 | 0.32476 | 0.0 | 0.61 Other | | 0.02148 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7296 ave 7296 max 7296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576210 ave 576210 max 576210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576210 Ave neighs/atom = 144.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.271755839361, Press = 5.0486200122339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -8905.09 -8905.09 -9055.5919 -9055.5919 291.15597 291.15597 90589.178 90589.178 -2765.6164 -2765.6164 219000 -8900.4784 -8900.4784 -9052.8333 -9052.8333 294.74104 294.74104 90649.82 90649.82 -60.550125 -60.550125 Loop time of 50.4375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.010 hours/ns, 19.827 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.883 | 49.883 | 49.883 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24938 | 0.24938 | 0.24938 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24372 | 0.24372 | 0.24372 | 0.0 | 0.48 Other | | 0.06114 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7278 ave 7278 max 7278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577204 ave 577204 max 577204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577204 Ave neighs/atom = 144.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.261982213789, Press = 5.07253793852026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -8900.4784 -8900.4784 -9052.8333 -9052.8333 294.74104 294.74104 90649.82 90649.82 -60.550125 -60.550125 220000 -8903.8302 -8903.8302 -9052.7771 -9052.7771 288.14796 288.14796 90631.494 90631.494 -459.16806 -459.16806 Loop time of 50.2903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.718 ns/day, 13.970 hours/ns, 19.885 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.877 | 49.877 | 49.877 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068633 | 0.068633 | 0.068633 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30352 | 0.30352 | 0.30352 | 0.0 | 0.60 Other | | 0.04112 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7288 ave 7288 max 7288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576724 ave 576724 max 576724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576724 Ave neighs/atom = 144.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.259354750141, Press = 4.98782261502744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -8903.8302 -8903.8302 -9052.7771 -9052.7771 288.14796 288.14796 90631.494 90631.494 -459.16806 -459.16806 221000 -8898.1658 -8898.1658 -9048.7299 -9048.7299 291.2764 291.2764 90559.626 90559.626 2626.79 2626.79 Loop time of 47.9709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.325 hours/ns, 20.846 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.599 | 47.599 | 47.599 | 0.0 | 99.22 Neigh | 0.03877 | 0.03877 | 0.03877 | 0.0 | 0.08 Comm | 0.06895 | 0.06895 | 0.06895 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2032 | 0.2032 | 0.2032 | 0.0 | 0.42 Other | | 0.061 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7278 ave 7278 max 7278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577168 ave 577168 max 577168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577168 Ave neighs/atom = 144.292 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.263232027867, Press = 5.12071539670047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -8898.1658 -8898.1658 -9048.7299 -9048.7299 291.2764 291.2764 90559.626 90559.626 2626.79 2626.79 222000 -8903.3898 -8903.3898 -9053.6341 -9053.6341 290.65776 290.65776 90654.533 90654.533 3115.3305 3115.3305 Loop time of 48.5722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.779 ns/day, 13.492 hours/ns, 20.588 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.118 | 48.118 | 48.118 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06881 | 0.06881 | 0.06881 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30424 | 0.30424 | 0.30424 | 0.0 | 0.63 Other | | 0.08116 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7288 ave 7288 max 7288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577266 ave 577266 max 577266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577266 Ave neighs/atom = 144.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.262629757098, Press = 5.08676272062457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -8903.3898 -8903.3898 -9053.6341 -9053.6341 290.65776 290.65776 90654.533 90654.533 3115.3305 3115.3305 223000 -8905.8618 -8905.8618 -9053.7555 -9053.7555 286.11039 286.11039 90621.787 90621.787 879.23143 879.23143 Loop time of 48.194 on 1 procs for 1000 steps with 4000 atoms Performance: 1.793 ns/day, 13.387 hours/ns, 20.749 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.732 | 47.732 | 47.732 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10891 | 0.10891 | 0.10891 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33147 | 0.33147 | 0.33147 | 0.0 | 0.69 Other | | 0.02122 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7280 ave 7280 max 7280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576470 ave 576470 max 576470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576470 Ave neighs/atom = 144.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.261500341931, Press = 4.9163372010703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -8905.8618 -8905.8618 -9053.7555 -9053.7555 286.11039 286.11039 90621.787 90621.787 879.23143 879.23143 224000 -8900.1291 -8900.1291 -9053.7995 -9053.7995 297.28578 297.28578 90575.785 90575.785 1977.9756 1977.9756 Loop time of 48.7913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.771 ns/day, 13.553 hours/ns, 20.495 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.323 | 48.323 | 48.323 | 0.0 | 99.04 Neigh | 0.03455 | 0.03455 | 0.03455 | 0.0 | 0.07 Comm | 0.068948 | 0.068948 | 0.068948 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34366 | 0.34366 | 0.34366 | 0.0 | 0.70 Other | | 0.02086 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7293 ave 7293 max 7293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576822 ave 576822 max 576822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576822 Ave neighs/atom = 144.206 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.255789329515, Press = 4.94061860806551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -8900.1291 -8900.1291 -9053.7995 -9053.7995 297.28578 297.28578 90575.785 90575.785 1977.9756 1977.9756 225000 -8905.1274 -8905.1274 -9057.4644 -9057.4644 294.70633 294.70633 90617.888 90617.888 1606.4729 1606.4729 Loop time of 44.4377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.344 hours/ns, 22.503 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.028 | 44.028 | 44.028 | 0.0 | 99.08 Neigh | 0.0373 | 0.0373 | 0.0373 | 0.0 | 0.08 Comm | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24307 | 0.24307 | 0.24307 | 0.0 | 0.55 Other | | 0.02079 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577132 ave 577132 max 577132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577132 Ave neighs/atom = 144.283 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.26255970708, Press = 5.08826629280135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -8905.1274 -8905.1274 -9057.4644 -9057.4644 294.70633 294.70633 90617.888 90617.888 1606.4729 1606.4729 226000 -8904.154 -8904.154 -9052.6458 -9052.6458 287.26746 287.26746 90556.644 90556.644 3494.4399 3494.4399 Loop time of 45.2435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.910 ns/day, 12.568 hours/ns, 22.103 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.73 | 44.73 | 44.73 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15918 | 0.15918 | 0.15918 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31332 | 0.31332 | 0.31332 | 0.0 | 0.69 Other | | 0.04121 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7287 ave 7287 max 7287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577130 ave 577130 max 577130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577130 Ave neighs/atom = 144.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.262551051143, Press = 4.97692383668939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -8904.154 -8904.154 -9052.6458 -9052.6458 287.26746 287.26746 90556.644 90556.644 3494.4399 3494.4399 227000 -8895.4448 -8895.4448 -9050.6245 -9050.6245 300.20576 300.20576 90641.802 90641.802 -985.13359 -985.13359 Loop time of 45.2876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.580 hours/ns, 22.081 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.755 | 44.755 | 44.755 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16862 | 0.16862 | 0.16862 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32273 | 0.32273 | 0.32273 | 0.0 | 0.71 Other | | 0.04101 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7278 ave 7278 max 7278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577412 ave 577412 max 577412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577412 Ave neighs/atom = 144.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266626426808, Press = 4.94153835791062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -8895.4448 -8895.4448 -9050.6245 -9050.6245 300.20576 300.20576 90641.802 90641.802 -985.13359 -985.13359 228000 -8904.2753 -8904.2753 -9054.0143 -9054.0143 289.68024 289.68024 90636.273 90636.273 -2128.8855 -2128.8855 Loop time of 44.8434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.927 ns/day, 12.457 hours/ns, 22.300 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.411 | 44.411 | 44.411 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068193 | 0.068193 | 0.068193 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34315 | 0.34315 | 0.34315 | 0.0 | 0.77 Other | | 0.02084 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7287 ave 7287 max 7287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576866 ave 576866 max 576866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576866 Ave neighs/atom = 144.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.271850659245, Press = 4.88946850656578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -8904.2753 -8904.2753 -9054.0143 -9054.0143 289.68024 289.68024 90636.273 90636.273 -2128.8855 -2128.8855 229000 -8898.2417 -8898.2417 -9049.9875 -9049.9875 293.56245 293.56245 90590.78 90590.78 -751.42395 -751.42395 Loop time of 45.0536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.515 hours/ns, 22.196 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.62 | 44.62 | 44.62 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088885 | 0.088885 | 0.088885 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28329 | 0.28329 | 0.28329 | 0.0 | 0.63 Other | | 0.06096 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7283 ave 7283 max 7283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576554 ave 576554 max 576554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576554 Ave neighs/atom = 144.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.278087494596, Press = 4.82562258295699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -8898.2417 -8898.2417 -9049.9875 -9049.9875 293.56245 293.56245 90590.78 90590.78 -751.42395 -751.42395 230000 -8903.5961 -8903.5961 -9052.0222 -9052.0222 287.14037 287.14037 90538.555 90538.555 92.004898 92.004898 Loop time of 43.4783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.987 ns/day, 12.077 hours/ns, 23.000 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.027 | 43.027 | 43.027 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12859 | 0.12859 | 0.12859 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30192 | 0.30192 | 0.30192 | 0.0 | 0.69 Other | | 0.02073 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7291 ave 7291 max 7291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577144 ave 577144 max 577144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577144 Ave neighs/atom = 144.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.275966066334, Press = 4.84949711182863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -8903.5961 -8903.5961 -9052.0222 -9052.0222 287.14037 287.14037 90538.555 90538.555 92.004898 92.004898 231000 -8901.2798 -8901.2798 -9053.0147 -9053.0147 293.54145 293.54145 90584.571 90584.571 -41.96309 -41.96309 Loop time of 41.7044 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.585 hours/ns, 23.978 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.169 | 41.169 | 41.169 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11662 | 0.11662 | 0.11662 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39781 | 0.39781 | 0.39781 | 0.0 | 0.95 Other | | 0.02123 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7303 ave 7303 max 7303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577566 ave 577566 max 577566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577566 Ave neighs/atom = 144.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.275050590986, Press = 4.70927318635707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -8901.2798 -8901.2798 -9053.0147 -9053.0147 293.54145 293.54145 90584.571 90584.571 -41.96309 -41.96309 232000 -8902.1318 -8902.1318 -9055.3199 -9055.3199 296.35279 296.35279 90487.751 90487.751 3492.9801 3492.9801 Loop time of 42.7211 on 1 procs for 1000 steps with 4000 atoms Performance: 2.022 ns/day, 11.867 hours/ns, 23.408 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.182 | 42.182 | 42.182 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40937 | 0.40937 | 0.40937 | 0.0 | 0.96 Other | | 0.02114 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7273 ave 7273 max 7273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577330 ave 577330 max 577330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577330 Ave neighs/atom = 144.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.273495982983, Press = 4.77330041903736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -8902.1318 -8902.1318 -9055.3199 -9055.3199 296.35279 296.35279 90487.751 90487.751 3492.9801 3492.9801 233000 -8900.9615 -8900.9615 -9052.7931 -9052.7931 293.72846 293.72846 90653.056 90653.056 -1973.179 -1973.179 Loop time of 39.15 on 1 procs for 1000 steps with 4000 atoms Performance: 2.207 ns/day, 10.875 hours/ns, 25.543 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.797 | 38.797 | 38.797 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068642 | 0.068642 | 0.068642 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2629 | 0.2629 | 0.2629 | 0.0 | 0.67 Other | | 0.0217 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7275 ave 7275 max 7275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577792 ave 577792 max 577792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577792 Ave neighs/atom = 144.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.271503399738, Press = 4.64825489486929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -8900.9615 -8900.9615 -9052.7931 -9052.7931 293.72846 293.72846 90653.056 90653.056 -1973.179 -1973.179 234000 -8902.5373 -8902.5373 -9055.2677 -9055.2677 295.46726 295.46726 90686.287 90686.287 -1982.5671 -1982.5671 Loop time of 43.6433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.980 ns/day, 12.123 hours/ns, 22.913 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.049 | 43.049 | 43.049 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068702 | 0.068702 | 0.068702 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42469 | 0.42469 | 0.42469 | 0.0 | 0.97 Other | | 0.1012 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7277 ave 7277 max 7277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576618 ave 576618 max 576618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576618 Ave neighs/atom = 144.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.274896798138, Press = 4.79381072195618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -8902.5373 -8902.5373 -9055.2677 -9055.2677 295.46726 295.46726 90686.287 90686.287 -1982.5671 -1982.5671 235000 -8906.5533 -8906.5533 -9058.2176 -9058.2176 293.40488 293.40488 90653.583 90653.583 -1675.7964 -1675.7964 Loop time of 54.972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.270 hours/ns, 18.191 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.11 | 54.11 | 54.11 | 0.0 | 98.43 Neigh | 0.097976 | 0.097976 | 0.097976 | 0.0 | 0.18 Comm | 0.13052 | 0.13052 | 0.13052 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5578 | 0.5578 | 0.5578 | 0.0 | 1.01 Other | | 0.07531 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576842 ave 576842 max 576842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576842 Ave neighs/atom = 144.21 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.272951984211, Press = 4.75467867116325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -8906.5533 -8906.5533 -9058.2176 -9058.2176 293.40488 293.40488 90653.583 90653.583 -1675.7964 -1675.7964 236000 -8909.4393 -8909.4393 -9060.7366 -9060.7366 292.69503 292.69503 90646.213 90646.213 -1027.0461 -1027.0461 Loop time of 55.2462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.346 hours/ns, 18.101 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.632 | 54.632 | 54.632 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14909 | 0.14909 | 0.14909 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42369 | 0.42369 | 0.42369 | 0.0 | 0.77 Other | | 0.04104 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7284 ave 7284 max 7284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576728 ave 576728 max 576728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576728 Ave neighs/atom = 144.182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.273622453764, Press = 4.58326403320696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -8909.4393 -8909.4393 -9060.7366 -9060.7366 292.69503 292.69503 90646.213 90646.213 -1027.0461 -1027.0461 237000 -8907.3315 -8907.3315 -9058.3319 -9058.3319 292.12062 292.12062 90619.481 90619.481 -538.42445 -538.42445 Loop time of 58.5095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.477 ns/day, 16.253 hours/ns, 17.091 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.916 | 57.916 | 57.916 | 0.0 | 98.99 Neigh | 0.059032 | 0.059032 | 0.059032 | 0.0 | 0.10 Comm | 0.088946 | 0.088946 | 0.088946 | 0.0 | 0.15 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.36408 | 0.36408 | 0.36408 | 0.0 | 0.62 Other | | 0.08099 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7287 ave 7287 max 7287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577268 ave 577268 max 577268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577268 Ave neighs/atom = 144.317 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266475803482, Press = 4.72309734530783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -8907.3315 -8907.3315 -9058.3319 -9058.3319 292.12062 292.12062 90619.481 90619.481 -538.42445 -538.42445 238000 -8908.7143 -8908.7143 -9059.3007 -9059.3007 291.3195 291.3195 90686.318 90686.318 59.569527 59.569527 Loop time of 57.1549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.876 hours/ns, 17.496 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.379 | 56.379 | 56.379 | 0.0 | 98.64 Neigh | 0.038561 | 0.038561 | 0.038561 | 0.0 | 0.07 Comm | 0.19157 | 0.19157 | 0.19157 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52497 | 0.52497 | 0.52497 | 0.0 | 0.92 Other | | 0.02095 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576720 ave 576720 max 576720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576720 Ave neighs/atom = 144.18 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.265220496827, Press = 4.64323562660342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -8908.7143 -8908.7143 -9059.3007 -9059.3007 291.3195 291.3195 90686.318 90686.318 59.569527 59.569527 239000 -8908.3642 -8908.3642 -9058.5538 -9058.5538 290.55205 290.55205 90669.817 90669.817 -2160.8837 -2160.8837 Loop time of 55.2022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.565 ns/day, 15.334 hours/ns, 18.115 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.588 | 54.588 | 54.588 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088532 | 0.088532 | 0.088532 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46482 | 0.46482 | 0.46482 | 0.0 | 0.84 Other | | 0.06121 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7284 ave 7284 max 7284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576358 ave 576358 max 576358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576358 Ave neighs/atom = 144.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.256702219733, Press = 4.70882879204644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -8908.3642 -8908.3642 -9058.5538 -9058.5538 290.55205 290.55205 90669.817 90669.817 -2160.8837 -2160.8837 240000 -8910.7618 -8910.7618 -9059.5366 -9059.5366 287.81492 287.81492 90674.908 90674.908 -373.3588 -373.3588 Loop time of 54.5026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.140 hours/ns, 18.348 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.943 | 53.943 | 53.943 | 0.0 | 98.97 Neigh | 0.097085 | 0.097085 | 0.097085 | 0.0 | 0.18 Comm | 0.088731 | 0.088731 | 0.088731 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33271 | 0.33271 | 0.33271 | 0.0 | 0.61 Other | | 0.04082 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7271 ave 7271 max 7271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576136 ave 576136 max 576136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576136 Ave neighs/atom = 144.034 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.258105554977, Press = 4.67801552390481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -8910.7618 -8910.7618 -9059.5366 -9059.5366 287.81492 287.81492 90674.908 90674.908 -373.3588 -373.3588 241000 -8909.2458 -8909.2458 -9062.0147 -9062.0147 295.54188 295.54188 90762.698 90762.698 -3560.391 -3560.391 Loop time of 54.0507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.014 hours/ns, 18.501 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.506 | 53.506 | 53.506 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11988 | 0.11988 | 0.11988 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40352 | 0.40352 | 0.40352 | 0.0 | 0.75 Other | | 0.02098 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7275 ave 7275 max 7275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576438 ave 576438 max 576438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576438 Ave neighs/atom = 144.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.261704428171, Press = 4.58181856416669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -8909.2458 -8909.2458 -9062.0147 -9062.0147 295.54188 295.54188 90762.698 90762.698 -3560.391 -3560.391 242000 -8911.4621 -8911.4621 -9063.4882 -9063.4882 294.1048 294.1048 90629.026 90629.026 1125.0023 1125.0023 Loop time of 55.9072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.530 hours/ns, 17.887 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.127 | 55.127 | 55.127 | 0.0 | 98.60 Neigh | 0.03569 | 0.03569 | 0.03569 | 0.0 | 0.06 Comm | 0.13929 | 0.13929 | 0.13929 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54373 | 0.54373 | 0.54373 | 0.0 | 0.97 Other | | 0.06123 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7266 ave 7266 max 7266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576542 ave 576542 max 576542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576542 Ave neighs/atom = 144.136 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.267259751228, Press = 4.57178468314769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -8911.4621 -8911.4621 -9063.4882 -9063.4882 294.1048 294.1048 90629.026 90629.026 1125.0023 1125.0023 243000 -8906.3646 -8906.3646 -9059.9028 -9059.9028 297.03016 297.03016 90725.97 90725.97 805.12092 805.12092 Loop time of 57.1481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.874 hours/ns, 17.498 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.574 | 56.574 | 56.574 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088413 | 0.088413 | 0.088413 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40373 | 0.40373 | 0.40373 | 0.0 | 0.71 Other | | 0.08146 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576860 ave 576860 max 576860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576860 Ave neighs/atom = 144.215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266298777203, Press = 4.65388453468096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -8906.3646 -8906.3646 -9059.9028 -9059.9028 297.03016 297.03016 90725.97 90725.97 805.12092 805.12092 244000 -8917.327 -8917.327 -9064.5802 -9064.5802 284.87121 284.87121 90694.461 90694.461 123.43918 123.43918 Loop time of 54.6444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.179 hours/ns, 18.300 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.037 | 54.037 | 54.037 | 0.0 | 98.89 Neigh | 0.055545 | 0.055545 | 0.055545 | 0.0 | 0.10 Comm | 0.088485 | 0.088485 | 0.088485 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41217 | 0.41217 | 0.41217 | 0.0 | 0.75 Other | | 0.051 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7287 ave 7287 max 7287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577106 ave 577106 max 577106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577106 Ave neighs/atom = 144.276 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.261762520227, Press = 4.58916780135058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -8917.327 -8917.327 -9064.5802 -9064.5802 284.87121 284.87121 90694.461 90694.461 123.43918 123.43918 245000 -8909.7923 -8909.7923 -9059.3619 -9059.3619 289.35254 289.35254 90723.667 90723.667 866.04988 866.04988 Loop time of 54.6599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.183 hours/ns, 18.295 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.046 | 54.046 | 54.046 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10843 | 0.10843 | 0.10843 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46432 | 0.46432 | 0.46432 | 0.0 | 0.85 Other | | 0.04101 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576468 ave 576468 max 576468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576468 Ave neighs/atom = 144.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.25412924557, Press = 4.57131130510228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -8909.7923 -8909.7923 -9059.3619 -9059.3619 289.35254 289.35254 90723.667 90723.667 866.04988 866.04988 246000 -8908.4882 -8908.4882 -9061.2539 -9061.2539 295.53577 295.53577 90723.816 90723.816 -1402.1761 -1402.1761 Loop time of 55.8683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.519 hours/ns, 17.899 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.378 | 55.378 | 55.378 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1082 | 0.1082 | 0.1082 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36087 | 0.36087 | 0.36087 | 0.0 | 0.65 Other | | 0.0208 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7280 ave 7280 max 7280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576040 ave 576040 max 576040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576040 Ave neighs/atom = 144.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.256927733295, Press = 4.54078834984309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -8908.4882 -8908.4882 -9061.2539 -9061.2539 295.53577 295.53577 90723.816 90723.816 -1402.1761 -1402.1761 247000 -8907.3266 -8907.3266 -9058.9265 -9058.9265 293.28043 293.28043 90709.055 90709.055 -1239.7948 -1239.7948 Loop time of 55.5357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.427 hours/ns, 18.006 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.85 | 54.85 | 54.85 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12272 | 0.12272 | 0.12272 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46218 | 0.46218 | 0.46218 | 0.0 | 0.83 Other | | 0.101 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7279 ave 7279 max 7279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576236 ave 576236 max 576236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576236 Ave neighs/atom = 144.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.253984901527, Press = 4.42387943760839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -8907.3266 -8907.3266 -9058.9265 -9058.9265 293.28043 293.28043 90709.055 90709.055 -1239.7948 -1239.7948 248000 -8913.5367 -8913.5367 -9063.9667 -9063.9667 291.01702 291.01702 90704.415 90704.415 708.59816 708.59816 Loop time of 55.691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.470 hours/ns, 17.956 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.159 | 55.159 | 55.159 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14592 | 0.14592 | 0.14592 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34447 | 0.34447 | 0.34447 | 0.0 | 0.62 Other | | 0.04122 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7293 ave 7293 max 7293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576314 ave 576314 max 576314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576314 Ave neighs/atom = 144.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.253112451023, Press = 4.62735388686745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -8913.5367 -8913.5367 -9063.9667 -9063.9667 291.01702 291.01702 90704.415 90704.415 708.59816 708.59816 249000 -8907.9128 -8907.9128 -9061.0726 -9061.0726 296.29806 296.29806 90685.94 90685.94 -3380.3612 -3380.3612 Loop time of 56.4692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.530 ns/day, 15.686 hours/ns, 17.709 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.917 | 55.917 | 55.917 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068059 | 0.068059 | 0.068059 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46362 | 0.46362 | 0.46362 | 0.0 | 0.82 Other | | 0.02081 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7277 ave 7277 max 7277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576308 ave 576308 max 576308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576308 Ave neighs/atom = 144.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.246084875597, Press = 4.32404178119037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -8907.9128 -8907.9128 -9061.0726 -9061.0726 296.29806 296.29806 90685.94 90685.94 -3380.3612 -3380.3612 250000 -8913.9383 -8913.9383 -9062.5186 -9062.5186 287.4387 287.4387 90667.208 90667.208 -366.40332 -366.40332 Loop time of 55.6182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.449 hours/ns, 17.980 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.974 | 54.974 | 54.974 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11849 | 0.11849 | 0.11849 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48436 | 0.48436 | 0.48436 | 0.0 | 0.87 Other | | 0.04094 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576482 ave 576482 max 576482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576482 Ave neighs/atom = 144.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241301896822, Press = 4.54295821331971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -8913.9383 -8913.9383 -9062.5186 -9062.5186 287.4387 287.4387 90667.208 90667.208 -366.40332 -366.40332 251000 -8906.4421 -8906.4421 -9061.2092 -9061.2092 299.40753 299.40753 90769.354 90769.354 1028.3987 1028.3987 Loop time of 53.5446 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.874 hours/ns, 18.676 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.972 | 52.972 | 52.972 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068343 | 0.068343 | 0.068343 | 0.0 | 0.13 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.44289 | 0.44289 | 0.44289 | 0.0 | 0.83 Other | | 0.06094 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576614 ave 576614 max 576614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576614 Ave neighs/atom = 144.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241252738984, Press = 4.50030225502477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -8906.4421 -8906.4421 -9061.2092 -9061.2092 299.40753 299.40753 90769.354 90769.354 1028.3987 1028.3987 252000 -8908.8323 -8908.8323 -9060.7574 -9060.7574 293.90945 293.90945 90658.878 90658.878 1576.8412 1576.8412 Loop time of 52.7997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.636 ns/day, 14.667 hours/ns, 18.939 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.236 | 52.236 | 52.236 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16839 | 0.16839 | 0.16839 | 0.0 | 0.32 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.35403 | 0.35403 | 0.35403 | 0.0 | 0.67 Other | | 0.04108 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7278 ave 7278 max 7278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575916 ave 575916 max 575916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575916 Ave neighs/atom = 143.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241581413765, Press = 4.36951770651367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -8908.8323 -8908.8323 -9060.7574 -9060.7574 293.90945 293.90945 90658.878 90658.878 1576.8412 1576.8412 253000 -8911.4171 -8911.4171 -9061.4752 -9061.4752 290.29753 290.29753 90740.767 90740.767 549.14728 549.14728 Loop time of 53.9584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.988 hours/ns, 18.533 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.506 | 53.506 | 53.506 | 0.0 | 99.16 Neigh | 0.057888 | 0.057888 | 0.057888 | 0.0 | 0.11 Comm | 0.069265 | 0.069265 | 0.069265 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30436 | 0.30436 | 0.30436 | 0.0 | 0.56 Other | | 0.021 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7288 ave 7288 max 7288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575430 ave 575430 max 575430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575430 Ave neighs/atom = 143.857 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.249869832588, Press = 4.46070589230191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -8911.4171 -8911.4171 -9061.4752 -9061.4752 290.29753 290.29753 90740.767 90740.767 549.14728 549.14728 254000 -8908.7588 -8908.7588 -9061.5216 -9061.5216 295.52999 295.52999 90761.115 90761.115 -1611.6714 -1611.6714 Loop time of 54.8298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.576 ns/day, 15.231 hours/ns, 18.238 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.311 | 54.311 | 54.311 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08973 | 0.08973 | 0.08973 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40804 | 0.40804 | 0.40804 | 0.0 | 0.74 Other | | 0.02125 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7288 ave 7288 max 7288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576020 ave 576020 max 576020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576020 Ave neighs/atom = 144.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.250478400398, Press = 4.36369596313307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -8908.7588 -8908.7588 -9061.5216 -9061.5216 295.52999 295.52999 90761.115 90761.115 -1611.6714 -1611.6714 255000 -8913.8418 -8913.8418 -9062.4286 -9062.4286 287.45138 287.45138 90809.77 90809.77 -2181.2882 -2181.2882 Loop time of 50.7148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.087 hours/ns, 19.718 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.192 | 50.192 | 50.192 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19558 | 0.19558 | 0.19558 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26601 | 0.26601 | 0.26601 | 0.0 | 0.52 Other | | 0.06104 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7265 ave 7265 max 7265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575954 ave 575954 max 575954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575954 Ave neighs/atom = 143.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.246363828163, Press = 4.29697865553048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -8913.8418 -8913.8418 -9062.4286 -9062.4286 287.45138 287.45138 90809.77 90809.77 -2181.2882 -2181.2882 256000 -8907.61 -8907.61 -9061.5547 -9061.5547 297.81653 297.81653 90694.157 90694.157 1089.5473 1089.5473 Loop time of 50.9355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.149 hours/ns, 19.633 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.321 | 50.321 | 50.321 | 0.0 | 98.79 Neigh | 0.037289 | 0.037289 | 0.037289 | 0.0 | 0.07 Comm | 0.12273 | 0.12273 | 0.12273 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43396 | 0.43396 | 0.43396 | 0.0 | 0.85 Other | | 0.02099 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7270 ave 7270 max 7270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576058 ave 576058 max 576058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576058 Ave neighs/atom = 144.014 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.249009622618, Press = 4.31363991308339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -8907.61 -8907.61 -9061.5547 -9061.5547 297.81653 297.81653 90694.157 90694.157 1089.5473 1089.5473 257000 -8912.2119 -8912.2119 -9062.305 -9062.305 290.36521 290.36521 90801.412 90801.412 -1735.7013 -1735.7013 Loop time of 51.4517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.292 hours/ns, 19.436 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.804 | 50.804 | 50.804 | 0.0 | 98.74 Neigh | 0.037333 | 0.037333 | 0.037333 | 0.0 | 0.07 Comm | 0.10836 | 0.10836 | 0.10836 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4608 | 0.4608 | 0.4608 | 0.0 | 0.90 Other | | 0.04126 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576042 ave 576042 max 576042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576042 Ave neighs/atom = 144.011 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.251330908215, Press = 4.40160997721453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -8912.2119 -8912.2119 -9062.305 -9062.305 290.36521 290.36521 90801.412 90801.412 -1735.7013 -1735.7013 258000 -8909.0453 -8909.0453 -9062.1832 -9062.1832 296.25551 296.25551 90805.904 90805.904 -2184.9009 -2184.9009 Loop time of 51.1489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.689 ns/day, 14.208 hours/ns, 19.551 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.569 | 50.569 | 50.569 | 0.0 | 98.87 Neigh | 0.026155 | 0.026155 | 0.026155 | 0.0 | 0.05 Comm | 0.048247 | 0.048247 | 0.048247 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45416 | 0.45416 | 0.45416 | 0.0 | 0.89 Other | | 0.05092 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7277 ave 7277 max 7277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576086 ave 576086 max 576086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576086 Ave neighs/atom = 144.022 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.258457066703, Press = 4.2352428963651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -8909.0453 -8909.0453 -9062.1832 -9062.1832 296.25551 296.25551 90805.904 90805.904 -2184.9009 -2184.9009 259000 -8913.2455 -8913.2455 -9064.8529 -9064.8529 293.29482 293.29482 90836.76 90836.76 -3373.4553 -3373.4553 Loop time of 50.8697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.698 ns/day, 14.130 hours/ns, 19.658 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.338 | 50.338 | 50.338 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10909 | 0.10909 | 0.10909 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40181 | 0.40181 | 0.40181 | 0.0 | 0.79 Other | | 0.02092 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575742 ave 575742 max 575742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575742 Ave neighs/atom = 143.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.262106826573, Press = 4.3112214014773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -8913.2455 -8913.2455 -9064.8529 -9064.8529 293.29482 293.29482 90836.76 90836.76 -3373.4553 -3373.4553 260000 -8910.9071 -8910.9071 -9063.3932 -9063.3932 294.99472 294.99472 90792.646 90792.646 -1735.5232 -1735.5232 Loop time of 50.9626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.156 hours/ns, 19.622 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.427 | 50.427 | 50.427 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11884 | 0.11884 | 0.11884 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37555 | 0.37555 | 0.37555 | 0.0 | 0.74 Other | | 0.04104 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7270 ave 7270 max 7270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575306 ave 575306 max 575306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575306 Ave neighs/atom = 143.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.261880017066, Press = 4.2887601160658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -8910.9071 -8910.9071 -9063.3932 -9063.3932 294.99472 294.99472 90792.646 90792.646 -1735.5232 -1735.5232 261000 -8911.8717 -8911.8717 -9062.3235 -9062.3235 291.05924 291.05924 90671.432 90671.432 -659.11319 -659.11319 Loop time of 50.2271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.720 ns/day, 13.952 hours/ns, 19.910 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.733 | 49.733 | 49.733 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15803 | 0.15803 | 0.15803 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3154 | 0.3154 | 0.3154 | 0.0 | 0.63 Other | | 0.02084 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7256 ave 7256 max 7256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575806 ave 575806 max 575806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575806 Ave neighs/atom = 143.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.258137686167, Press = 4.2498079868177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -8911.8717 -8911.8717 -9062.3235 -9062.3235 291.05924 291.05924 90671.432 90671.432 -659.11319 -659.11319 262000 -8915.5992 -8915.5992 -9066.4738 -9066.4738 291.87715 291.87715 90765.583 90765.583 -1252.8252 -1252.8252 Loop time of 52.4204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.648 ns/day, 14.561 hours/ns, 19.077 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.835 | 51.835 | 51.835 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079722 | 0.079722 | 0.079722 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44476 | 0.44476 | 0.44476 | 0.0 | 0.85 Other | | 0.06086 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7275 ave 7275 max 7275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576546 ave 576546 max 576546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576546 Ave neighs/atom = 144.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.25284565537, Press = 4.12981092664801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -8915.5992 -8915.5992 -9066.4738 -9066.4738 291.87715 291.87715 90765.583 90765.583 -1252.8252 -1252.8252 263000 -8910.7747 -8910.7747 -9066.0441 -9066.0441 300.37922 300.37922 90729.816 90729.816 1698.0841 1698.0841 Loop time of 50.6658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.705 ns/day, 14.074 hours/ns, 19.737 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.164 | 50.164 | 50.164 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11484 | 0.11484 | 0.11484 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32557 | 0.32557 | 0.32557 | 0.0 | 0.64 Other | | 0.06121 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575854 ave 575854 max 575854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575854 Ave neighs/atom = 143.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.252543942408, Press = 4.31784376738142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -8910.7747 -8910.7747 -9066.0441 -9066.0441 300.37922 300.37922 90729.816 90729.816 1698.0841 1698.0841 264000 -8914.2749 -8914.2749 -9065.2181 -9065.2181 292.00985 292.00985 90815.903 90815.903 2122.5809 2122.5809 Loop time of 50.0388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.900 hours/ns, 19.984 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.466 | 49.466 | 49.466 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088056 | 0.088056 | 0.088056 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42371 | 0.42371 | 0.42371 | 0.0 | 0.85 Other | | 0.06102 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576244 ave 576244 max 576244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576244 Ave neighs/atom = 144.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.255801346196, Press = 4.31604117250556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -8914.2749 -8914.2749 -9065.2181 -9065.2181 292.00985 292.00985 90815.903 90815.903 2122.5809 2122.5809 265000 -8912.4392 -8912.4392 -9061.5473 -9061.5473 288.45957 288.45957 90693.018 90693.018 1747.9659 1747.9659 Loop time of 51.4012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.681 ns/day, 14.278 hours/ns, 19.455 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.837 | 50.837 | 50.837 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4251 | 0.4251 | 0.4251 | 0.0 | 0.83 Other | | 0.02117 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7293 ave 7293 max 7293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575876 ave 575876 max 575876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575876 Ave neighs/atom = 143.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.254302050168, Press = 4.1258872021383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -8912.4392 -8912.4392 -9061.5473 -9061.5473 288.45957 288.45957 90693.018 90693.018 1747.9659 1747.9659 266000 -8917.5757 -8917.5757 -9067.3561 -9067.3561 289.7604 289.7604 90771.979 90771.979 -1469.2247 -1469.2247 Loop time of 51.8171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.667 ns/day, 14.394 hours/ns, 19.299 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.202 | 51.202 | 51.202 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16817 | 0.16817 | 0.16817 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40612 | 0.40612 | 0.40612 | 0.0 | 0.78 Other | | 0.04093 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576336 ave 576336 max 576336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576336 Ave neighs/atom = 144.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.249139879957, Press = 4.06417943776699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -8917.5757 -8917.5757 -9067.3561 -9067.3561 289.7604 289.7604 90771.979 90771.979 -1469.2247 -1469.2247 267000 -8915.4606 -8915.4606 -9067.9231 -9067.9231 294.94891 294.94891 90780.141 90780.141 1556.2749 1556.2749 Loop time of 52.3794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.550 hours/ns, 19.091 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.752 | 51.752 | 51.752 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12846 | 0.12846 | 0.12846 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44786 | 0.44786 | 0.44786 | 0.0 | 0.86 Other | | 0.05102 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576010 ave 576010 max 576010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576010 Ave neighs/atom = 144.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.247768112008, Press = 4.18793041252799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -8915.4606 -8915.4606 -9067.9231 -9067.9231 294.94891 294.94891 90780.141 90780.141 1556.2749 1556.2749 268000 -8914.8737 -8914.8737 -9068.0351 -9068.0351 296.30102 296.30102 90824.189 90824.189 1654.2367 1654.2367 Loop time of 50.7158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.088 hours/ns, 19.718 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.104 | 50.104 | 50.104 | 0.0 | 98.79 Neigh | 0.056836 | 0.056836 | 0.056836 | 0.0 | 0.11 Comm | 0.049805 | 0.049805 | 0.049805 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4646 | 0.4646 | 0.4646 | 0.0 | 0.92 Other | | 0.0409 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7270 ave 7270 max 7270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575776 ave 575776 max 575776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575776 Ave neighs/atom = 143.944 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241252458324, Press = 4.2135894761492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -8914.8737 -8914.8737 -9068.0351 -9068.0351 296.30102 296.30102 90824.189 90824.189 1654.2367 1654.2367 269000 -8919.7279 -8919.7279 -9069.0881 -9069.0881 288.94749 288.94749 90768.623 90768.623 -1421.702 -1421.702 Loop time of 50.3518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.716 ns/day, 13.987 hours/ns, 19.860 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.746 | 49.746 | 49.746 | 0.0 | 98.80 Neigh | 0.05621 | 0.05621 | 0.05621 | 0.0 | 0.11 Comm | 0.20962 | 0.20962 | 0.20962 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2987 | 0.2987 | 0.2987 | 0.0 | 0.59 Other | | 0.04092 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7255 ave 7255 max 7255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576102 ave 576102 max 576102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576102 Ave neighs/atom = 144.025 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.244535090956, Press = 4.03881112838528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -8919.7279 -8919.7279 -9069.0881 -9069.0881 288.94749 288.94749 90768.623 90768.623 -1421.702 -1421.702 270000 -8913.9756 -8913.9756 -9064.0625 -9064.0625 290.35324 290.35324 90817.497 90817.497 251.07716 251.07716 Loop time of 51.2613 on 1 procs for 1000 steps with 4000 atoms Performance: 1.685 ns/day, 14.239 hours/ns, 19.508 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.7 | 50.7 | 50.7 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14656 | 0.14656 | 0.14656 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37375 | 0.37375 | 0.37375 | 0.0 | 0.73 Other | | 0.04093 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576120 ave 576120 max 576120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576120 Ave neighs/atom = 144.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.245311489682, Press = 4.16522530234607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -8913.9756 -8913.9756 -9064.0625 -9064.0625 290.35324 290.35324 90817.497 90817.497 251.07716 251.07716 271000 -8920.2128 -8920.2128 -9070.0783 -9070.0783 289.92498 289.92498 90875.67 90875.67 -424.52797 -424.52797 Loop time of 50.3 on 1 procs for 1000 steps with 4000 atoms Performance: 1.718 ns/day, 13.972 hours/ns, 19.881 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.815 | 49.815 | 49.815 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10921 | 0.10921 | 0.10921 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35452 | 0.35452 | 0.35452 | 0.0 | 0.70 Other | | 0.02092 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7276 ave 7276 max 7276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575674 ave 575674 max 575674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575674 Ave neighs/atom = 143.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.245298071889, Press = 4.11454110328932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -8920.2128 -8920.2128 -9070.0783 -9070.0783 289.92498 289.92498 90875.67 90875.67 -424.52797 -424.52797 272000 -8916.0554 -8916.0554 -9068.2606 -9068.2606 294.45125 294.45125 90809.661 90809.661 3080.1801 3080.1801 Loop time of 49.4247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.729 hours/ns, 20.233 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.865 | 48.865 | 48.865 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10946 | 0.10946 | 0.10946 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40959 | 0.40959 | 0.40959 | 0.0 | 0.83 Other | | 0.04088 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575564 ave 575564 max 575564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575564 Ave neighs/atom = 143.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.240333298469, Press = 4.08359894212406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -8916.0554 -8916.0554 -9068.2606 -9068.2606 294.45125 294.45125 90809.661 90809.661 3080.1801 3080.1801 273000 -8922.3395 -8922.3395 -9075.3633 -9075.3633 296.0349 296.0349 90966.038 90966.038 -2301.7974 -2301.7974 Loop time of 50.2863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.718 ns/day, 13.968 hours/ns, 19.886 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.716 | 49.716 | 49.716 | 0.0 | 98.87 Neigh | 0.036096 | 0.036096 | 0.036096 | 0.0 | 0.07 Comm | 0.088407 | 0.088407 | 0.088407 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42498 | 0.42498 | 0.42498 | 0.0 | 0.85 Other | | 0.02068 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575182 ave 575182 max 575182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575182 Ave neighs/atom = 143.796 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.236498258483, Press = 4.04065594010532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -8922.3395 -8922.3395 -9075.3633 -9075.3633 296.0349 296.0349 90966.038 90966.038 -2301.7974 -2301.7974 274000 -8920.8048 -8920.8048 -9071.8723 -9071.8723 292.25035 292.25035 90931.891 90931.891 -803.82664 -803.82664 Loop time of 48.6764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.521 hours/ns, 20.544 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.126 | 48.126 | 48.126 | 0.0 | 98.87 Neigh | 0.038481 | 0.038481 | 0.038481 | 0.0 | 0.08 Comm | 0.088002 | 0.088002 | 0.088002 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38285 | 0.38285 | 0.38285 | 0.0 | 0.79 Other | | 0.04085 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251 ave 7251 max 7251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574984 ave 574984 max 574984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574984 Ave neighs/atom = 143.746 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.238329337143, Press = 4.12380746380898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -8920.8048 -8920.8048 -9071.8723 -9071.8723 292.25035 292.25035 90931.891 90931.891 -803.82664 -803.82664 275000 -8918.2122 -8918.2122 -9070.1584 -9070.1584 293.95012 293.95012 90979.481 90979.481 -488.80239 -488.80239 Loop time of 50.7057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.085 hours/ns, 19.722 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.092 | 50.092 | 50.092 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12856 | 0.12856 | 0.12856 | 0.0 | 0.25 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.46374 | 0.46374 | 0.46374 | 0.0 | 0.91 Other | | 0.02116 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575222 ave 575222 max 575222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575222 Ave neighs/atom = 143.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.238522282616, Press = 4.0709973883222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -8918.2122 -8918.2122 -9070.1584 -9070.1584 293.95012 293.95012 90979.481 90979.481 -488.80239 -488.80239 276000 -8925.9909 -8925.9909 -9076.833 -9076.833 291.81415 291.81415 91020.287 91020.287 -1790.6478 -1790.6478 Loop time of 50.3407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.716 ns/day, 13.984 hours/ns, 19.865 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.767 | 49.767 | 49.767 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18839 | 0.18839 | 0.18839 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34404 | 0.34404 | 0.34404 | 0.0 | 0.68 Other | | 0.04088 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7241 ave 7241 max 7241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574904 ave 574904 max 574904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574904 Ave neighs/atom = 143.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241935753923, Press = 3.97562425609968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -8925.9909 -8925.9909 -9076.833 -9076.833 291.81415 291.81415 91020.287 91020.287 -1790.6478 -1790.6478 277000 -8918.6571 -8918.6571 -9070.3428 -9070.3428 293.4462 293.4462 90972.823 90972.823 -57.983479 -57.983479 Loop time of 51.3007 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.250 hours/ns, 19.493 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.686 | 50.686 | 50.686 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1487 | 0.1487 | 0.1487 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40499 | 0.40499 | 0.40499 | 0.0 | 0.79 Other | | 0.06118 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574652 ave 574652 max 574652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574652 Ave neighs/atom = 143.663 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.240404997573, Press = 4.06541606433259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -8918.6571 -8918.6571 -9070.3428 -9070.3428 293.4462 293.4462 90972.823 90972.823 -57.983479 -57.983479 278000 -8926.1818 -8926.1818 -9079.5001 -9079.5001 296.60469 296.60469 90960.508 90960.508 1095.0732 1095.0732 Loop time of 49.8769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.855 hours/ns, 20.049 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.364 | 49.364 | 49.364 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087705 | 0.087705 | 0.087705 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34338 | 0.34338 | 0.34338 | 0.0 | 0.69 Other | | 0.08145 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7239 ave 7239 max 7239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574864 ave 574864 max 574864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574864 Ave neighs/atom = 143.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.235821278164, Press = 4.05030947956394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 278000 -8926.1818 -8926.1818 -9079.5001 -9079.5001 296.60469 296.60469 90960.508 90960.508 1095.0732 1095.0732 279000 -8922.2328 -8922.2328 -9073.8452 -9073.8452 293.30462 293.30462 90933.553 90933.553 2369.517 2369.517 Loop time of 51.2116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.687 ns/day, 14.225 hours/ns, 19.527 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.644 | 50.644 | 50.644 | 0.0 | 98.89 Neigh | 0.037855 | 0.037855 | 0.037855 | 0.0 | 0.07 Comm | 0.098564 | 0.098564 | 0.098564 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35012 | 0.35012 | 0.35012 | 0.0 | 0.68 Other | | 0.08072 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7243 ave 7243 max 7243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574656 ave 574656 max 574656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574656 Ave neighs/atom = 143.664 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227492868308, Press = 4.01220888464661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 279000 -8922.2328 -8922.2328 -9073.8452 -9073.8452 293.30462 293.30462 90933.553 90933.553 2369.517 2369.517 280000 -8921.3174 -8921.3174 -9073.4963 -9073.4963 294.40047 294.40047 91017.576 91017.576 -4042.0069 -4042.0069 Loop time of 51.4422 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.289 hours/ns, 19.439 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.811 | 50.811 | 50.811 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088171 | 0.088171 | 0.088171 | 0.0 | 0.17 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.50202 | 0.50202 | 0.50202 | 0.0 | 0.98 Other | | 0.04124 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7250 ave 7250 max 7250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574762 ave 574762 max 574762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574762 Ave neighs/atom = 143.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227336573404, Press = 3.98488947367863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 280000 -8921.3174 -8921.3174 -9073.4963 -9073.4963 294.40047 294.40047 91017.576 91017.576 -4042.0069 -4042.0069 281000 -8922.2401 -8922.2401 -9072.6558 -9072.6558 290.98942 290.98942 91009.179 91009.179 -845.36957 -845.36957 Loop time of 52.1477 on 1 procs for 1000 steps with 4000 atoms Performance: 1.657 ns/day, 14.485 hours/ns, 19.176 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.393 | 51.393 | 51.393 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14862 | 0.14862 | 0.14862 | 0.0 | 0.29 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.52487 | 0.52487 | 0.52487 | 0.0 | 1.01 Other | | 0.08112 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251 ave 7251 max 7251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574362 ave 574362 max 574362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574362 Ave neighs/atom = 143.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.235481442901, Press = 3.93051647484922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 281000 -8922.2401 -8922.2401 -9072.6558 -9072.6558 290.98942 290.98942 91009.179 91009.179 -845.36957 -845.36957 282000 -8919.8516 -8919.8516 -9073.4263 -9073.4263 297.10083 297.10083 91051.216 91051.216 -1993.8857 -1993.8857 Loop time of 51.7656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.669 ns/day, 14.379 hours/ns, 19.318 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.273 | 51.273 | 51.273 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048297 | 0.048297 | 0.048297 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38344 | 0.38344 | 0.38344 | 0.0 | 0.74 Other | | 0.06109 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251 ave 7251 max 7251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574574 ave 574574 max 574574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574574 Ave neighs/atom = 143.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.236199462531, Press = 3.95634437333182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 282000 -8919.8516 -8919.8516 -9073.4263 -9073.4263 297.10083 297.10083 91051.216 91051.216 -1993.8857 -1993.8857 283000 -8927.5924 -8927.5924 -9074.3228 -9074.3228 283.85993 283.85993 90971.789 90971.789 2554.4833 2554.4833 Loop time of 49.6393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.741 ns/day, 13.789 hours/ns, 20.145 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.076 | 49.076 | 49.076 | 0.0 | 98.86 Neigh | 0.039733 | 0.039733 | 0.039733 | 0.0 | 0.08 Comm | 0.088517 | 0.088517 | 0.088517 | 0.0 | 0.18 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.41447 | 0.41447 | 0.41447 | 0.0 | 0.83 Other | | 0.02087 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7249 ave 7249 max 7249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574636 ave 574636 max 574636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574636 Ave neighs/atom = 143.659 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.234985181975, Press = 3.93634418416192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 283000 -8927.5924 -8927.5924 -9074.3228 -9074.3228 283.85993 283.85993 90971.789 90971.789 2554.4833 2554.4833 284000 -8925.624 -8925.624 -9075.7595 -9075.7595 290.44749 290.44749 91012.551 91012.551 -2217.8607 -2217.8607 Loop time of 50.9139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.697 ns/day, 14.143 hours/ns, 19.641 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.381 | 50.381 | 50.381 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087983 | 0.087983 | 0.087983 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42382 | 0.42382 | 0.42382 | 0.0 | 0.83 Other | | 0.0209 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7255 ave 7255 max 7255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574788 ave 574788 max 574788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574788 Ave neighs/atom = 143.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.236142715347, Press = 3.86202843877768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 284000 -8925.624 -8925.624 -9075.7595 -9075.7595 290.44749 290.44749 91012.551 91012.551 -2217.8607 -2217.8607 285000 -8922.8249 -8922.8249 -9078.5557 -9078.5557 301.27161 301.27161 91000.952 91000.952 -387.9471 -387.9471 Loop time of 50.2503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.719 ns/day, 13.958 hours/ns, 19.900 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.758 | 49.758 | 49.758 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068146 | 0.068146 | 0.068146 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38348 | 0.38348 | 0.38348 | 0.0 | 0.76 Other | | 0.04089 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7257 ave 7257 max 7257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574576 ave 574576 max 574576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574576 Ave neighs/atom = 143.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.23028596048, Press = 3.89380377039012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 285000 -8922.8249 -8922.8249 -9078.5557 -9078.5557 301.27161 301.27161 91000.952 91000.952 -387.9471 -387.9471 286000 -8927.5031 -8927.5031 -9079.3622 -9079.3622 293.78164 293.78164 90971.733 90971.733 462.78796 462.78796 Loop time of 49.3206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.752 ns/day, 13.700 hours/ns, 20.276 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.826 | 48.826 | 48.826 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10852 | 0.10852 | 0.10852 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32515 | 0.32515 | 0.32515 | 0.0 | 0.66 Other | | 0.0611 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251 ave 7251 max 7251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574746 ave 574746 max 574746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574746 Ave neighs/atom = 143.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230197300762, Press = 3.93132021252698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 286000 -8927.5031 -8927.5031 -9079.3622 -9079.3622 293.78164 293.78164 90971.733 90971.733 462.78796 462.78796 287000 -8922.7658 -8922.7658 -9072.9588 -9072.9588 290.55854 290.55854 90941.102 90941.102 -473.10977 -473.10977 Loop time of 48.8686 on 1 procs for 1000 steps with 4000 atoms Performance: 1.768 ns/day, 13.575 hours/ns, 20.463 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.35 | 48.35 | 48.35 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14293 | 0.14293 | 0.14293 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35481 | 0.35481 | 0.35481 | 0.0 | 0.73 Other | | 0.021 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7261 ave 7261 max 7261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574756 ave 574756 max 574756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574756 Ave neighs/atom = 143.689 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226096556899, Press = 3.97500929038431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 287000 -8922.7658 -8922.7658 -9072.9588 -9072.9588 290.55854 290.55854 90941.102 90941.102 -473.10977 -473.10977 288000 -8924.7619 -8924.7619 -9076.4838 -9076.4838 293.51632 293.51632 90942.815 90942.815 1875.6572 1875.6572 Loop time of 48.9769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.605 hours/ns, 20.418 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.335 | 48.335 | 48.335 | 0.0 | 98.69 Neigh | 0.038969 | 0.038969 | 0.038969 | 0.0 | 0.08 Comm | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45321 | 0.45321 | 0.45321 | 0.0 | 0.93 Other | | 0.04129 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251 ave 7251 max 7251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573554 ave 573554 max 573554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573554 Ave neighs/atom = 143.388 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.224331419722, Press = 3.85517916357818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 288000 -8924.7619 -8924.7619 -9076.4838 -9076.4838 293.51632 293.51632 90942.815 90942.815 1875.6572 1875.6572 289000 -8921.7292 -8921.7292 -9076.4282 -9076.4282 299.27566 299.27566 91049.632 91049.632 -2381.7211 -2381.7211 Loop time of 49.3506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.709 hours/ns, 20.263 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.838 | 48.838 | 48.838 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098132 | 0.098132 | 0.098132 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31387 | 0.31387 | 0.31387 | 0.0 | 0.64 Other | | 0.1009 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7246 ave 7246 max 7246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574924 ave 574924 max 574924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574924 Ave neighs/atom = 143.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228900103721, Press = 3.92350905730498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 289000 -8921.7292 -8921.7292 -9076.4282 -9076.4282 299.27566 299.27566 91049.632 91049.632 -2381.7211 -2381.7211 290000 -8923.4745 -8923.4745 -9075.5381 -9075.5381 294.17726 294.17726 90980.751 90980.751 2672.9928 2672.9928 Loop time of 52.0886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.659 ns/day, 14.469 hours/ns, 19.198 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.556 | 51.556 | 51.556 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068169 | 0.068169 | 0.068169 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35356 | 0.35356 | 0.35356 | 0.0 | 0.68 Other | | 0.1112 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7247 ave 7247 max 7247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574116 ave 574116 max 574116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574116 Ave neighs/atom = 143.529 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229829092584, Press = 3.85199903893353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 290000 -8923.4745 -8923.4745 -9075.5381 -9075.5381 294.17726 294.17726 90980.751 90980.751 2672.9928 2672.9928 291000 -8924.3591 -8924.3591 -9076.3794 -9076.3794 294.09353 294.09353 91111.125 91111.125 -1827.4814 -1827.4814 Loop time of 50.7419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.095 hours/ns, 19.708 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.279 | 50.279 | 50.279 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098071 | 0.098071 | 0.098071 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30423 | 0.30423 | 0.30423 | 0.0 | 0.60 Other | | 0.06095 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7252 ave 7252 max 7252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574644 ave 574644 max 574644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574644 Ave neighs/atom = 143.661 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230512640193, Press = 3.85390474821579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 291000 -8924.3591 -8924.3591 -9076.3794 -9076.3794 294.09353 294.09353 91111.125 91111.125 -1827.4814 -1827.4814 292000 -8920.5651 -8920.5651 -9074.5443 -9074.5443 297.88321 297.88321 91087.876 91087.876 -2879.5271 -2879.5271 Loop time of 48.2522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.791 ns/day, 13.403 hours/ns, 20.724 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.686 | 47.686 | 47.686 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10897 | 0.10897 | 0.10897 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38537 | 0.38537 | 0.38537 | 0.0 | 0.80 Other | | 0.07139 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7238 ave 7238 max 7238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574014 ave 574014 max 574014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574014 Ave neighs/atom = 143.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22653786622, Press = 3.76460475126373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 292000 -8920.5651 -8920.5651 -9074.5443 -9074.5443 297.88321 297.88321 91087.876 91087.876 -2879.5271 -2879.5271 293000 -8926.0759 -8926.0759 -9078.2942 -9078.2942 294.47664 294.47664 91091.317 91091.317 2025.2692 2025.2692 Loop time of 48.8988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.767 ns/day, 13.583 hours/ns, 20.450 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.428 | 48.428 | 48.428 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11792 | 0.11792 | 0.11792 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33213 | 0.33213 | 0.33213 | 0.0 | 0.68 Other | | 0.02065 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7235 ave 7235 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573906 ave 573906 max 573906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573906 Ave neighs/atom = 143.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229812814586, Press = 3.81145391734034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 293000 -8926.0759 -8926.0759 -9078.2942 -9078.2942 294.47664 294.47664 91091.317 91091.317 2025.2692 2025.2692 294000 -8927.1866 -8927.1866 -9075.2993 -9075.2993 286.53412 286.53412 91177.216 91177.216 -861.81931 -861.81931 Loop time of 49.9611 on 1 procs for 1000 steps with 4000 atoms Performance: 1.729 ns/day, 13.878 hours/ns, 20.016 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.428 | 49.428 | 49.428 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14889 | 0.14889 | 0.14889 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35272 | 0.35272 | 0.35272 | 0.0 | 0.71 Other | | 0.03112 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7246 ave 7246 max 7246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573956 ave 573956 max 573956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573956 Ave neighs/atom = 143.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223567666569, Press = 3.75026648375803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 294000 -8927.1866 -8927.1866 -9075.2993 -9075.2993 286.53412 286.53412 91177.216 91177.216 -861.81931 -861.81931 295000 -8924.2834 -8924.2834 -9078.34 -9078.34 298.03288 298.03288 91130.383 91130.383 1657.608 1657.608 Loop time of 48.9448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.765 ns/day, 13.596 hours/ns, 20.431 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.562 | 48.562 | 48.562 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11821 | 0.11821 | 0.11821 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24307 | 0.24307 | 0.24307 | 0.0 | 0.50 Other | | 0.02111 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7252 ave 7252 max 7252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573480 ave 573480 max 573480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573480 Ave neighs/atom = 143.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222495498573, Press = 3.72373088402929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 295000 -8924.2834 -8924.2834 -9078.34 -9078.34 298.03288 298.03288 91130.383 91130.383 1657.608 1657.608 296000 -8927.5654 -8927.5654 -9077.152 -9077.152 289.38533 289.38533 91170.699 91170.699 -1834.477 -1834.477 Loop time of 47.7745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.808 ns/day, 13.271 hours/ns, 20.932 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.308 | 47.308 | 47.308 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098054 | 0.098054 | 0.098054 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30392 | 0.30392 | 0.30392 | 0.0 | 0.64 Other | | 0.06406 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7234 ave 7234 max 7234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573654 ave 573654 max 573654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573654 Ave neighs/atom = 143.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.217397304527, Press = 3.82062407151499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 296000 -8927.5654 -8927.5654 -9077.152 -9077.152 289.38533 289.38533 91170.699 91170.699 -1834.477 -1834.477 297000 -8928.1369 -8928.1369 -9079.1507 -9079.1507 292.14645 292.14645 91074.316 91074.316 -69.887075 -69.887075 Loop time of 45.3595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.905 ns/day, 12.600 hours/ns, 22.046 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.736 | 44.736 | 44.736 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088311 | 0.088311 | 0.088311 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47401 | 0.47401 | 0.47401 | 0.0 | 1.05 Other | | 0.06092 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7239 ave 7239 max 7239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573428 ave 573428 max 573428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573428 Ave neighs/atom = 143.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.217272053022, Press = 3.67995840016814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 297000 -8928.1369 -8928.1369 -9079.1507 -9079.1507 292.14645 292.14645 91074.316 91074.316 -69.887075 -69.887075 298000 -8928.3169 -8928.3169 -9078.2611 -9078.2611 290.07726 290.07726 91219.131 91219.131 -991.91706 -991.91706 Loop time of 42.7423 on 1 procs for 1000 steps with 4000 atoms Performance: 2.021 ns/day, 11.873 hours/ns, 23.396 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.269 | 42.269 | 42.269 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067902 | 0.067902 | 0.067902 | 0.0 | 0.16 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.38374 | 0.38374 | 0.38374 | 0.0 | 0.90 Other | | 0.0215 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574028 ave 574028 max 574028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574028 Ave neighs/atom = 143.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220922901565, Press = 3.72516015420177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 298000 -8928.3169 -8928.3169 -9078.2611 -9078.2611 290.07726 290.07726 91219.131 91219.131 -991.91706 -991.91706 299000 -8925.734 -8925.734 -9076.528 -9076.528 291.72126 291.72126 91199.774 91199.774 637.1963 637.1963 Loop time of 45.381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.606 hours/ns, 22.036 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.817 | 44.817 | 44.817 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10845 | 0.10845 | 0.10845 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.43453 | 0.43453 | 0.43453 | 0.0 | 0.96 Other | | 0.02119 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572932 ave 572932 max 572932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572932 Ave neighs/atom = 143.233 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.224199975226, Press = 3.90544493686002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 299000 -8925.734 -8925.734 -9076.528 -9076.528 291.72126 291.72126 91199.774 91199.774 637.1963 637.1963 300000 -8921.5352 -8921.5352 -9076.7675 -9076.7675 300.30751 300.30751 91158.066 91158.066 -544.83051 -544.83051 Loop time of 48.0768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.797 ns/day, 13.355 hours/ns, 20.800 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.464 | 47.464 | 47.464 | 0.0 | 98.73 Neigh | 0.04815 | 0.04815 | 0.04815 | 0.0 | 0.10 Comm | 0.10872 | 0.10872 | 0.10872 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41478 | 0.41478 | 0.41478 | 0.0 | 0.86 Other | | 0.04096 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7220 ave 7220 max 7220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573772 ave 573772 max 573772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573772 Ave neighs/atom = 143.443 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22514251952, Press = 3.65566216099581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 300000 -8921.5352 -8921.5352 -9076.7675 -9076.7675 300.30751 300.30751 91158.066 91158.066 -544.83051 -544.83051 301000 -8925.6523 -8925.6523 -9076.5506 -9076.5506 291.92303 291.92303 91182.417 91182.417 -3370.7128 -3370.7128 Loop time of 47.1092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.834 ns/day, 13.086 hours/ns, 21.227 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.657 | 46.657 | 46.657 | 0.0 | 99.04 Neigh | 0.039306 | 0.039306 | 0.039306 | 0.0 | 0.08 Comm | 0.1261 | 0.1261 | 0.1261 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2255 | 0.2255 | 0.2255 | 0.0 | 0.48 Other | | 0.06102 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573602 ave 573602 max 573602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573602 Ave neighs/atom = 143.4 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227225978291, Press = 3.67040136515182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 301000 -8925.6523 -8925.6523 -9076.5506 -9076.5506 291.92303 291.92303 91182.417 91182.417 -3370.7128 -3370.7128 302000 -8933.0543 -8933.0543 -9084.5996 -9084.5996 293.17457 293.17457 91187.308 91187.308 -1400.6134 -1400.6134 Loop time of 48.8256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.563 hours/ns, 20.481 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.181 | 48.181 | 48.181 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088275 | 0.088275 | 0.088275 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49508 | 0.49508 | 0.49508 | 0.0 | 1.01 Other | | 0.06094 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7240 ave 7240 max 7240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573242 ave 573242 max 573242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573242 Ave neighs/atom = 143.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225468742309, Press = 3.62283030182153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 302000 -8933.0543 -8933.0543 -9084.5996 -9084.5996 293.17457 293.17457 91187.308 91187.308 -1400.6134 -1400.6134 303000 -8927.1584 -8927.1584 -9076.3641 -9076.3641 288.64854 288.64854 91165.567 91165.567 -1044.0392 -1044.0392 Loop time of 43.9203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.967 ns/day, 12.200 hours/ns, 22.769 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.366 | 43.366 | 43.366 | 0.0 | 98.74 Neigh | 0.037521 | 0.037521 | 0.037521 | 0.0 | 0.09 Comm | 0.10811 | 0.10811 | 0.10811 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.327 | 0.327 | 0.327 | 0.0 | 0.74 Other | | 0.08116 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7252 ave 7252 max 7252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573796 ave 573796 max 573796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573796 Ave neighs/atom = 143.449 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222044532647, Press = 3.74104279731432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 303000 -8927.1584 -8927.1584 -9076.3641 -9076.3641 288.64854 288.64854 91165.567 91165.567 -1044.0392 -1044.0392 304000 -8928.1956 -8928.1956 -9079.1558 -9079.1558 292.04287 292.04287 91179.173 91179.173 -2641.4829 -2641.4829 Loop time of 42.875 on 1 procs for 1000 steps with 4000 atoms Performance: 2.015 ns/day, 11.910 hours/ns, 23.324 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.299 | 42.299 | 42.299 | 0.0 | 98.66 Neigh | 0.019175 | 0.019175 | 0.019175 | 0.0 | 0.04 Comm | 0.16874 | 0.16874 | 0.16874 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33409 | 0.33409 | 0.33409 | 0.0 | 0.78 Other | | 0.05419 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251 ave 7251 max 7251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574058 ave 574058 max 574058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574058 Ave neighs/atom = 143.514 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.221234488954, Press = 3.69210335957374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 304000 -8928.1956 -8928.1956 -9079.1558 -9079.1558 292.04287 292.04287 91179.173 91179.173 -2641.4829 -2641.4829 305000 -8932.5318 -8932.5318 -9081.3403 -9081.3403 287.88005 287.88005 91214.355 91214.355 359.97588 359.97588 Loop time of 41.4258 on 1 procs for 1000 steps with 4000 atoms Performance: 2.086 ns/day, 11.507 hours/ns, 24.140 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.951 | 40.951 | 40.951 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10856 | 0.10856 | 0.10856 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32475 | 0.32475 | 0.32475 | 0.0 | 0.78 Other | | 0.04136 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7234 ave 7234 max 7234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573344 ave 573344 max 573344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573344 Ave neighs/atom = 143.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.221379068232, Press = 3.69617689201723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 305000 -8932.5318 -8932.5318 -9081.3403 -9081.3403 287.88005 287.88005 91214.355 91214.355 359.97588 359.97588 306000 -8925.4054 -8925.4054 -9081.6241 -9081.6241 302.21564 302.21564 91195.16 91195.16 849.74582 849.74582 Loop time of 40.8006 on 1 procs for 1000 steps with 4000 atoms Performance: 2.118 ns/day, 11.334 hours/ns, 24.509 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.359 | 40.359 | 40.359 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13687 | 0.13687 | 0.13687 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28397 | 0.28397 | 0.28397 | 0.0 | 0.70 Other | | 0.02085 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7238 ave 7238 max 7238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573138 ave 573138 max 573138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573138 Ave neighs/atom = 143.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.216394113904, Press = 3.62856981677558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 306000 -8925.4054 -8925.4054 -9081.6241 -9081.6241 302.21564 302.21564 91195.16 91195.16 849.74582 849.74582 307000 -8928.7799 -8928.7799 -9078.8438 -9078.8438 290.30892 290.30892 91202.581 91202.581 -150.26959 -150.26959 Loop time of 41.6082 on 1 procs for 1000 steps with 4000 atoms Performance: 2.077 ns/day, 11.558 hours/ns, 24.034 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.056 | 41.056 | 41.056 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14824 | 0.14824 | 0.14824 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30317 | 0.30317 | 0.30317 | 0.0 | 0.73 Other | | 0.101 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7239 ave 7239 max 7239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573230 ave 573230 max 573230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573230 Ave neighs/atom = 143.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.216776308547, Press = 3.65612509400668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 307000 -8928.7799 -8928.7799 -9078.8438 -9078.8438 290.30892 290.30892 91202.581 91202.581 -150.26959 -150.26959 308000 -8929.0404 -8929.0404 -9080.1741 -9080.1741 292.3784 292.3784 91295.753 91295.753 392.11936 392.11936 Loop time of 39.8668 on 1 procs for 1000 steps with 4000 atoms Performance: 2.167 ns/day, 11.074 hours/ns, 25.084 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.514 | 39.514 | 39.514 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088233 | 0.088233 | 0.088233 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24342 | 0.24342 | 0.24342 | 0.0 | 0.61 Other | | 0.02105 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573542 ave 573542 max 573542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573542 Ave neighs/atom = 143.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222735446554, Press = 3.71666134341532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 308000 -8929.0404 -8929.0404 -9080.1741 -9080.1741 292.3784 292.3784 91295.753 91295.753 392.11936 392.11936 309000 -8926.1191 -8926.1191 -9078.9763 -9078.9763 295.71257 295.71257 91301.646 91301.646 867.23955 867.23955 Loop time of 37.9062 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.529 hours/ns, 26.381 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.491 | 37.491 | 37.491 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048874 | 0.048874 | 0.048874 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32473 | 0.32473 | 0.32473 | 0.0 | 0.86 Other | | 0.04127 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251 ave 7251 max 7251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572952 ave 572952 max 572952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572952 Ave neighs/atom = 143.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225691865621, Press = 3.56762644001081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 309000 -8926.1191 -8926.1191 -9078.9763 -9078.9763 295.71257 295.71257 91301.646 91301.646 867.23955 867.23955 310000 -8931.3834 -8931.3834 -9082.9915 -9082.9915 293.29614 293.29614 91328.757 91328.757 -2148.6367 -2148.6367 Loop time of 40.6662 on 1 procs for 1000 steps with 4000 atoms Performance: 2.125 ns/day, 11.296 hours/ns, 24.590 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.293 | 40.293 | 40.293 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068188 | 0.068188 | 0.068188 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2645 | 0.2645 | 0.2645 | 0.0 | 0.65 Other | | 0.04085 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7242 ave 7242 max 7242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572746 ave 572746 max 572746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572746 Ave neighs/atom = 143.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.224766272861, Press = 3.60524899244728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 310000 -8931.3834 -8931.3834 -9082.9915 -9082.9915 293.29614 293.29614 91328.757 91328.757 -2148.6367 -2148.6367 311000 -8928.875 -8928.875 -9079.6775 -9079.6775 291.73753 291.73753 91309.911 91309.911 -407.17094 -407.17094 Loop time of 42.7219 on 1 procs for 1000 steps with 4000 atoms Performance: 2.022 ns/day, 11.867 hours/ns, 23.407 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.234 | 42.234 | 42.234 | 0.0 | 98.86 Neigh | 0.074715 | 0.074715 | 0.074715 | 0.0 | 0.17 Comm | 0.088467 | 0.088467 | 0.088467 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28355 | 0.28355 | 0.28355 | 0.0 | 0.66 Other | | 0.04084 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7223 ave 7223 max 7223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572770 ave 572770 max 572770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572770 Ave neighs/atom = 143.192 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22940912249, Press = 3.53016876305189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 311000 -8928.875 -8928.875 -9079.6775 -9079.6775 291.73753 291.73753 91309.911 91309.911 -407.17094 -407.17094 312000 -8928.7102 -8928.7102 -9082.1772 -9082.1772 296.89238 296.89238 91338.81 91338.81 202.97387 202.97387 Loop time of 39.3815 on 1 procs for 1000 steps with 4000 atoms Performance: 2.194 ns/day, 10.939 hours/ns, 25.393 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.008 | 39.008 | 39.008 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068366 | 0.068366 | 0.068366 | 0.0 | 0.17 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.26468 | 0.26468 | 0.26468 | 0.0 | 0.67 Other | | 0.04087 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7243 ave 7243 max 7243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572558 ave 572558 max 572558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572558 Ave neighs/atom = 143.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228310665572, Press = 3.56297955216151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 312000 -8928.7102 -8928.7102 -9082.1772 -9082.1772 296.89238 296.89238 91338.81 91338.81 202.97387 202.97387 313000 -8936.1444 -8936.1444 -9087.3637 -9087.3637 292.54385 292.54385 91242.336 91242.336 1624.8627 1624.8627 Loop time of 41.3019 on 1 procs for 1000 steps with 4000 atoms Performance: 2.092 ns/day, 11.473 hours/ns, 24.212 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.913 | 40.913 | 40.913 | 0.0 | 99.06 Neigh | 0.038827 | 0.038827 | 0.038827 | 0.0 | 0.09 Comm | 0.10558 | 0.10558 | 0.10558 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22321 | 0.22321 | 0.22321 | 0.0 | 0.54 Other | | 0.0209 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573296 ave 573296 max 573296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573296 Ave neighs/atom = 143.324 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226634934663, Press = 3.50234175547642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 313000 -8936.1444 -8936.1444 -9087.3637 -9087.3637 292.54385 292.54385 91242.336 91242.336 1624.8627 1624.8627 314000 -8932.1855 -8932.1855 -9080.6705 -9080.6705 287.25438 287.25438 91269.07 91269.07 -326.32701 -326.32701 Loop time of 38.8287 on 1 procs for 1000 steps with 4000 atoms Performance: 2.225 ns/day, 10.786 hours/ns, 25.754 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.396 | 38.396 | 38.396 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12835 | 0.12835 | 0.12835 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26394 | 0.26394 | 0.26394 | 0.0 | 0.68 Other | | 0.04086 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7246 ave 7246 max 7246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573344 ave 573344 max 573344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573344 Ave neighs/atom = 143.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222045678822, Press = 3.63804972871871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 314000 -8932.1855 -8932.1855 -9080.6705 -9080.6705 287.25438 287.25438 91269.07 91269.07 -326.32701 -326.32701 315000 -8935.6207 -8935.6207 -9085.0671 -9085.0671 289.11416 289.11416 91412.021 91412.021 -3518.2385 -3518.2385 Loop time of 40.3748 on 1 procs for 1000 steps with 4000 atoms Performance: 2.140 ns/day, 11.215 hours/ns, 24.768 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.866 | 39.866 | 39.866 | 0.0 | 98.74 Neigh | 0.015658 | 0.015658 | 0.015658 | 0.0 | 0.04 Comm | 0.068692 | 0.068692 | 0.068692 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3837 | 0.3837 | 0.3837 | 0.0 | 0.95 Other | | 0.04077 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7239 ave 7239 max 7239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572666 ave 572666 max 572666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572666 Ave neighs/atom = 143.167 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222897297003, Press = 3.63517742486304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 315000 -8935.6207 -8935.6207 -9085.0671 -9085.0671 289.11416 289.11416 91412.021 91412.021 -3518.2385 -3518.2385 316000 -8934.5673 -8934.5673 -9086.5738 -9086.5738 294.06695 294.06695 91342.723 91342.723 795.56003 795.56003 Loop time of 38.7776 on 1 procs for 1000 steps with 4000 atoms Performance: 2.228 ns/day, 10.772 hours/ns, 25.788 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.345 | 38.345 | 38.345 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12813 | 0.12813 | 0.12813 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26373 | 0.26373 | 0.26373 | 0.0 | 0.68 Other | | 0.04106 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7213 ave 7213 max 7213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572138 ave 572138 max 572138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572138 Ave neighs/atom = 143.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219233229011, Press = 3.6064678080454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 316000 -8934.5673 -8934.5673 -9086.5738 -9086.5738 294.06695 294.06695 91342.723 91342.723 795.56003 795.56003 317000 -8940.2913 -8940.2913 -9092.1347 -9092.1347 293.7514 293.7514 91346.459 91346.459 -2144.7914 -2144.7914 Loop time of 37.0764 on 1 procs for 1000 steps with 4000 atoms Performance: 2.330 ns/day, 10.299 hours/ns, 26.971 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.663 | 36.663 | 36.663 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088261 | 0.088261 | 0.088261 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30385 | 0.30385 | 0.30385 | 0.0 | 0.82 Other | | 0.02115 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572718 ave 572718 max 572718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572718 Ave neighs/atom = 143.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.216723497701, Press = 3.53215933285808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 317000 -8940.2913 -8940.2913 -9092.1347 -9092.1347 293.7514 293.7514 91346.459 91346.459 -2144.7914 -2144.7914 318000 -8933.0775 -8933.0775 -9086.3204 -9086.3204 296.45889 296.45889 91350.16 91350.16 119.62409 119.62409 Loop time of 38.7098 on 1 procs for 1000 steps with 4000 atoms Performance: 2.232 ns/day, 10.753 hours/ns, 25.833 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.304 | 38.304 | 38.304 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088068 | 0.088068 | 0.088068 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29654 | 0.29654 | 0.29654 | 0.0 | 0.77 Other | | 0.02084 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7238 ave 7238 max 7238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572430 ave 572430 max 572430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572430 Ave neighs/atom = 143.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.211342044873, Press = 3.54230450232647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 318000 -8933.0775 -8933.0775 -9086.3204 -9086.3204 296.45889 296.45889 91350.16 91350.16 119.62409 119.62409 319000 -8941.2618 -8941.2618 -9090.2918 -9090.2918 288.30856 288.30856 91361.537 91361.537 -109.55192 -109.55192 Loop time of 31.2939 on 1 procs for 1000 steps with 4000 atoms Performance: 2.761 ns/day, 8.693 hours/ns, 31.955 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.939 | 30.939 | 30.939 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048556 | 0.048556 | 0.048556 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28522 | 0.28522 | 0.28522 | 0.0 | 0.91 Other | | 0.02081 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7243 ave 7243 max 7243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572406 ave 572406 max 572406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572406 Ave neighs/atom = 143.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.206824646644, Press = 3.51209017048715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 319000 -8941.2618 -8941.2618 -9090.2918 -9090.2918 288.30856 288.30856 91361.537 91361.537 -109.55192 -109.55192 320000 -8934.4478 -8934.4478 -9085.3341 -9085.3341 291.89972 291.89972 91378.718 91378.718 -4427.449 -4427.449 Loop time of 31.9962 on 1 procs for 1000 steps with 4000 atoms Performance: 2.700 ns/day, 8.888 hours/ns, 31.254 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.677 | 31.677 | 31.677 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048355 | 0.048355 | 0.048355 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25032 | 0.25032 | 0.25032 | 0.0 | 0.78 Other | | 0.02085 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7239 ave 7239 max 7239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572576 ave 572576 max 572576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572576 Ave neighs/atom = 143.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203157832494, Press = 3.54249823886051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 320000 -8934.4478 -8934.4478 -9085.3341 -9085.3341 291.89972 291.89972 91378.718 91378.718 -4427.449 -4427.449 321000 -8935.8193 -8935.8193 -9085.2478 -9085.2478 289.07961 289.07961 91330.081 91330.081 3102.6034 3102.6034 Loop time of 33.5037 on 1 procs for 1000 steps with 4000 atoms Performance: 2.579 ns/day, 9.307 hours/ns, 29.847 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.182 | 33.182 | 33.182 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068635 | 0.068635 | 0.068635 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23254 | 0.23254 | 0.23254 | 0.0 | 0.69 Other | | 0.02084 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7244 ave 7244 max 7244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572344 ave 572344 max 572344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572344 Ave neighs/atom = 143.086 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.200223077967, Press = 3.51877320199307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 321000 -8935.8193 -8935.8193 -9085.2478 -9085.2478 289.07961 289.07961 91330.081 91330.081 3102.6034 3102.6034 322000 -8931.8242 -8931.8242 -9084.7334 -9084.7334 295.81315 295.81315 91370.967 91370.967 641.09005 641.09005 Loop time of 34.573 on 1 procs for 1000 steps with 4000 atoms Performance: 2.499 ns/day, 9.604 hours/ns, 28.924 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.161 | 34.161 | 34.161 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10863 | 0.10863 | 0.10863 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28283 | 0.28283 | 0.28283 | 0.0 | 0.82 Other | | 0.02093 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572806 ave 572806 max 572806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572806 Ave neighs/atom = 143.202 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205777620793, Press = 3.52924892477649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 322000 -8931.8242 -8931.8242 -9084.7334 -9084.7334 295.81315 295.81315 91370.967 91370.967 641.09005 641.09005 323000 -8934.7915 -8934.7915 -9087.6041 -9087.6041 295.62631 295.62631 91312.062 91312.062 1110.3531 1110.3531 Loop time of 35.1753 on 1 procs for 1000 steps with 4000 atoms Performance: 2.456 ns/day, 9.771 hours/ns, 28.429 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.824 | 34.824 | 34.824 | 0.0 | 99.00 Neigh | 0.038342 | 0.038342 | 0.038342 | 0.0 | 0.11 Comm | 0.068441 | 0.068441 | 0.068441 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18918 | 0.18918 | 0.18918 | 0.0 | 0.54 Other | | 0.05526 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7235 ave 7235 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572964 ave 572964 max 572964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572964 Ave neighs/atom = 143.241 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.206501320082, Press = 3.60068581882348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 323000 -8934.7915 -8934.7915 -9087.6041 -9087.6041 295.62631 295.62631 91312.062 91312.062 1110.3531 1110.3531 324000 -8939.3107 -8939.3107 -9088.87 -9088.87 289.33245 289.33245 91390.459 91390.459 -826.26058 -826.26058 Loop time of 34.9077 on 1 procs for 1000 steps with 4000 atoms Performance: 2.475 ns/day, 9.697 hours/ns, 28.647 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.584 | 34.584 | 34.584 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068901 | 0.068901 | 0.068901 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23424 | 0.23424 | 0.23424 | 0.0 | 0.67 Other | | 0.02091 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7243 ave 7243 max 7243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572932 ave 572932 max 572932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572932 Ave neighs/atom = 143.233 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.20622864434, Press = 3.52319404643024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 324000 -8939.3107 -8939.3107 -9088.87 -9088.87 289.33245 289.33245 91390.459 91390.459 -826.26058 -826.26058 325000 -8935.9628 -8935.9628 -9087.5254 -9087.5254 293.20817 293.20817 91421.865 91421.865 512.22261 512.22261 Loop time of 32.913 on 1 procs for 1000 steps with 4000 atoms Performance: 2.625 ns/day, 9.143 hours/ns, 30.383 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.514 | 32.514 | 32.514 | 0.0 | 98.79 Neigh | 0.037959 | 0.037959 | 0.037959 | 0.0 | 0.12 Comm | 0.068632 | 0.068632 | 0.068632 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26451 | 0.26451 | 0.26451 | 0.0 | 0.80 Other | | 0.02838 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7221 ave 7221 max 7221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572076 ave 572076 max 572076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572076 Ave neighs/atom = 143.019 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203978823734, Press = 3.55569152534662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 325000 -8935.9628 -8935.9628 -9087.5254 -9087.5254 293.20817 293.20817 91421.865 91421.865 512.22261 512.22261 326000 -8936.1017 -8936.1017 -9086.7204 -9086.7204 291.38215 291.38215 91382.696 91382.696 2390.0191 2390.0191 Loop time of 33.1508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.606 ns/day, 9.209 hours/ns, 30.165 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.779 | 32.779 | 32.779 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087989 | 0.087989 | 0.087989 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26272 | 0.26272 | 0.26272 | 0.0 | 0.79 Other | | 0.02093 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7220 ave 7220 max 7220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572094 ave 572094 max 572094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572094 Ave neighs/atom = 143.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1992700736, Press = 3.50466145397445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 326000 -8936.1017 -8936.1017 -9086.7204 -9086.7204 291.38215 291.38215 91382.696 91382.696 2390.0191 2390.0191 327000 -8939.8542 -8939.8542 -9091.8871 -9091.8871 294.11797 294.11797 91475.47 91475.47 168.82261 168.82261 Loop time of 33.2934 on 1 procs for 1000 steps with 4000 atoms Performance: 2.595 ns/day, 9.248 hours/ns, 30.036 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.912 | 32.912 | 32.912 | 0.0 | 98.86 Neigh | 0.018897 | 0.018897 | 0.018897 | 0.0 | 0.06 Comm | 0.048417 | 0.048417 | 0.048417 | 0.0 | 0.15 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.29284 | 0.29284 | 0.29284 | 0.0 | 0.88 Other | | 0.02076 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571992 ave 571992 max 571992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571992 Ave neighs/atom = 142.998 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.19392733986, Press = 3.44407108826107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 327000 -8939.8542 -8939.8542 -9091.8871 -9091.8871 294.11797 294.11797 91475.47 91475.47 168.82261 168.82261 328000 -8940.6274 -8940.6274 -9093.8151 -9093.8151 296.3519 296.3519 91498.119 91498.119 -2431.4983 -2431.4983 Loop time of 37.3898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.311 ns/day, 10.386 hours/ns, 26.745 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.017 | 37.017 | 37.017 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068355 | 0.068355 | 0.068355 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26325 | 0.26325 | 0.26325 | 0.0 | 0.70 Other | | 0.0415 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7219 ave 7219 max 7219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571600 ave 571600 max 571600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571600 Ave neighs/atom = 142.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.194734780527, Press = 3.44413556272418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 328000 -8940.6274 -8940.6274 -9093.8151 -9093.8151 296.3519 296.3519 91498.119 91498.119 -2431.4983 -2431.4983 329000 -8940.8223 -8940.8223 -9093.5176 -9093.5176 295.39945 295.39945 91493.956 91493.956 -2847.3874 -2847.3874 Loop time of 33.5537 on 1 procs for 1000 steps with 4000 atoms Performance: 2.575 ns/day, 9.320 hours/ns, 29.803 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.192 | 33.192 | 33.192 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068362 | 0.068362 | 0.068362 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27208 | 0.27208 | 0.27208 | 0.0 | 0.81 Other | | 0.02076 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7244 ave 7244 max 7244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571408 ave 571408 max 571408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571408 Ave neighs/atom = 142.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.199828691376, Press = 3.40799707028288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 329000 -8940.8223 -8940.8223 -9093.5176 -9093.5176 295.39945 295.39945 91493.956 91493.956 -2847.3874 -2847.3874 330000 -8936.5101 -8936.5101 -9091.2894 -9091.2894 299.43107 299.43107 91501.441 91501.441 -3944.6953 -3944.6953 Loop time of 35.4022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.441 ns/day, 9.834 hours/ns, 28.247 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.025 | 35.025 | 35.025 | 0.0 | 98.93 Neigh | 0.014843 | 0.014843 | 0.014843 | 0.0 | 0.04 Comm | 0.088396 | 0.088396 | 0.088396 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24342 | 0.24342 | 0.24342 | 0.0 | 0.69 Other | | 0.03089 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7228 ave 7228 max 7228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572062 ave 572062 max 572062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572062 Ave neighs/atom = 143.016 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203508228823, Press = 3.39865879969389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 330000 -8936.5101 -8936.5101 -9091.2894 -9091.2894 299.43107 299.43107 91501.441 91501.441 -3944.6953 -3944.6953 331000 -8940.9448 -8940.9448 -9091.6066 -9091.6066 291.46534 291.46534 91549.764 91549.764 -697.7391 -697.7391 Loop time of 33.7155 on 1 procs for 1000 steps with 4000 atoms Performance: 2.563 ns/day, 9.365 hours/ns, 29.660 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.3 | 33.3 | 33.3 | 0.0 | 98.77 Neigh | 0.039322 | 0.039322 | 0.039322 | 0.0 | 0.12 Comm | 0.071056 | 0.071056 | 0.071056 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26398 | 0.26398 | 0.26398 | 0.0 | 0.78 Other | | 0.04102 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7224 ave 7224 max 7224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571168 ave 571168 max 571168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571168 Ave neighs/atom = 142.792 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204966436213, Press = 3.46562220648141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 331000 -8940.9448 -8940.9448 -9091.6066 -9091.6066 291.46534 291.46534 91549.764 91549.764 -697.7391 -697.7391 332000 -8939.7325 -8939.7325 -9091.8329 -9091.8329 294.24861 294.24861 91486.903 91486.903 -277.53051 -277.53051 Loop time of 34.7238 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.645 hours/ns, 28.799 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.336 | 34.336 | 34.336 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088455 | 0.088455 | 0.088455 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.27862 | 0.27862 | 0.27862 | 0.0 | 0.80 Other | | 0.02103 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7225 ave 7225 max 7225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571004 ave 571004 max 571004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571004 Ave neighs/atom = 142.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207144931266, Press = 3.40050651920573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 332000 -8939.7325 -8939.7325 -9091.8329 -9091.8329 294.24861 294.24861 91486.903 91486.903 -277.53051 -277.53051 333000 -8941.5176 -8941.5176 -9095.688 -9095.688 298.25305 298.25305 91529.707 91529.707 738.73424 738.73424 Loop time of 33.5482 on 1 procs for 1000 steps with 4000 atoms Performance: 2.575 ns/day, 9.319 hours/ns, 29.808 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.158 | 33.158 | 33.158 | 0.0 | 98.84 Neigh | 0.018809 | 0.018809 | 0.018809 | 0.0 | 0.06 Comm | 0.068473 | 0.068473 | 0.068473 | 0.0 | 0.20 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28257 | 0.28257 | 0.28257 | 0.0 | 0.84 Other | | 0.0207 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7233 ave 7233 max 7233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571332 ave 571332 max 571332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571332 Ave neighs/atom = 142.833 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.21361403245, Press = 3.42320018354436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 333000 -8941.5176 -8941.5176 -9095.688 -9095.688 298.25305 298.25305 91529.707 91529.707 738.73424 738.73424 334000 -8939.8645 -8939.8645 -9094.4119 -9094.4119 298.98247 298.98247 91580.508 91580.508 1572.0797 1572.0797 Loop time of 33.3682 on 1 procs for 1000 steps with 4000 atoms Performance: 2.589 ns/day, 9.269 hours/ns, 29.969 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.096 | 33.096 | 33.096 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069561 | 0.069561 | 0.069561 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18225 | 0.18225 | 0.18225 | 0.0 | 0.55 Other | | 0.02083 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7228 ave 7228 max 7228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571652 ave 571652 max 571652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571652 Ave neighs/atom = 142.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.214107418348, Press = 3.46614099015529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 334000 -8939.8645 -8939.8645 -9094.4119 -9094.4119 298.98247 298.98247 91580.508 91580.508 1572.0797 1572.0797 335000 -8944.5328 -8944.5328 -9095.9643 -9095.9643 292.95432 292.95432 91474.143 91474.143 -1198.4096 -1198.4096 Loop time of 29.6817 on 1 procs for 1000 steps with 4000 atoms Performance: 2.911 ns/day, 8.245 hours/ns, 33.691 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.318 | 29.318 | 29.318 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078839 | 0.078839 | 0.078839 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26369 | 0.26369 | 0.26369 | 0.0 | 0.89 Other | | 0.02106 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7233 ave 7233 max 7233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571080 ave 571080 max 571080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571080 Ave neighs/atom = 142.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.212409184519, Press = 3.34556749292655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 335000 -8944.5328 -8944.5328 -9095.9643 -9095.9643 292.95432 292.95432 91474.143 91474.143 -1198.4096 -1198.4096 336000 -8942.4895 -8942.4895 -9093.1972 -9093.1972 291.55434 291.55434 91491.377 91491.377 448.76202 448.76202 Loop time of 29.2986 on 1 procs for 1000 steps with 4000 atoms Performance: 2.949 ns/day, 8.139 hours/ns, 34.131 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.026 | 29.026 | 29.026 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068364 | 0.068364 | 0.068364 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18316 | 0.18316 | 0.18316 | 0.0 | 0.63 Other | | 0.02095 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7233 ave 7233 max 7233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571690 ave 571690 max 571690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571690 Ave neighs/atom = 142.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.21677034506, Press = 3.34363976689078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 336000 -8942.4895 -8942.4895 -9093.1972 -9093.1972 291.55434 291.55434 91491.377 91491.377 448.76202 448.76202 337000 -8938.767 -8938.767 -9091.1802 -9091.1802 294.85377 294.85377 91524.118 91524.118 1145.6349 1145.6349 Loop time of 31.3733 on 1 procs for 1000 steps with 4000 atoms Performance: 2.754 ns/day, 8.715 hours/ns, 31.874 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.04 | 31.04 | 31.04 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088662 | 0.088662 | 0.088662 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22342 | 0.22342 | 0.22342 | 0.0 | 0.71 Other | | 0.02114 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7230 ave 7230 max 7230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571696 ave 571696 max 571696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571696 Ave neighs/atom = 142.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219865699047, Press = 3.35497615470499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 337000 -8938.767 -8938.767 -9091.1802 -9091.1802 294.85377 294.85377 91524.118 91524.118 1145.6349 1145.6349 338000 -8941.3155 -8941.3155 -9094.3546 -9094.3546 296.06454 296.06454 91529.505 91529.505 -1744.8289 -1744.8289 Loop time of 30.4198 on 1 procs for 1000 steps with 4000 atoms Performance: 2.840 ns/day, 8.450 hours/ns, 32.873 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.107 | 30.107 | 30.107 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088281 | 0.088281 | 0.088281 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18353 | 0.18353 | 0.18353 | 0.0 | 0.60 Other | | 0.04098 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7243 ave 7243 max 7243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571600 ave 571600 max 571600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571600 Ave neighs/atom = 142.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218620716988, Press = 3.33615792830536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 338000 -8941.3155 -8941.3155 -9094.3546 -9094.3546 296.06454 296.06454 91529.505 91529.505 -1744.8289 -1744.8289 339000 -8942.8782 -8942.8782 -9096.2238 -9096.2238 296.65751 296.65751 91541.919 91541.919 -678.00193 -678.00193 Loop time of 29.8599 on 1 procs for 1000 steps with 4000 atoms Performance: 2.894 ns/day, 8.294 hours/ns, 33.490 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.562 | 29.562 | 29.562 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052084 | 0.052084 | 0.052084 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22441 | 0.22441 | 0.22441 | 0.0 | 0.75 Other | | 0.02084 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571440 ave 571440 max 571440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571440 Ave neighs/atom = 142.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.212267524415, Press = 3.32556490891876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 339000 -8942.8782 -8942.8782 -9096.2238 -9096.2238 296.65751 296.65751 91541.919 91541.919 -678.00193 -678.00193 340000 -8946.6141 -8946.6141 -9097.1941 -9097.1941 291.30724 291.30724 91604.88 91604.88 -543.92231 -543.92231 Loop time of 30.543 on 1 procs for 1000 steps with 4000 atoms Performance: 2.829 ns/day, 8.484 hours/ns, 32.741 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.272 | 30.272 | 30.272 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04838 | 0.04838 | 0.04838 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20222 | 0.20222 | 0.20222 | 0.0 | 0.66 Other | | 0.02078 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7225 ave 7225 max 7225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571362 ave 571362 max 571362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571362 Ave neighs/atom = 142.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.211166251926, Press = 3.29953092878359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 340000 -8946.6141 -8946.6141 -9097.1941 -9097.1941 291.30724 291.30724 91604.88 91604.88 -543.92231 -543.92231 341000 -8940.8486 -8940.8486 -9090.5391 -9090.5391 289.5865 289.5865 91521.19 91521.19 -302.43728 -302.43728 Loop time of 29.902 on 1 procs for 1000 steps with 4000 atoms Performance: 2.889 ns/day, 8.306 hours/ns, 33.443 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.549 | 29.549 | 29.549 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22363 | 0.22363 | 0.22363 | 0.0 | 0.75 Other | | 0.02096 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7210 ave 7210 max 7210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571258 ave 571258 max 571258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571258 Ave neighs/atom = 142.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207026211042, Press = 3.34117314290721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 341000 -8940.8486 -8940.8486 -9090.5391 -9090.5391 289.5865 289.5865 91521.19 91521.19 -302.43728 -302.43728 342000 -8945.5051 -8945.5051 -9095.4616 -9095.4616 290.101 290.101 91606.213 91606.213 -4.801872 -4.801872 Loop time of 31.9521 on 1 procs for 1000 steps with 4000 atoms Performance: 2.704 ns/day, 8.876 hours/ns, 31.297 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.618 | 31.618 | 31.618 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048387 | 0.048387 | 0.048387 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24385 | 0.24385 | 0.24385 | 0.0 | 0.76 Other | | 0.04145 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571576 ave 571576 max 571576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571576 Ave neighs/atom = 142.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202769637223, Press = 3.24035348340737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 342000 -8945.5051 -8945.5051 -9095.4616 -9095.4616 290.101 290.101 91606.213 91606.213 -4.801872 -4.801872 343000 -8941.7819 -8941.7819 -9092.539 -9092.539 291.6498 291.6498 91528.211 91528.211 1919.0026 1919.0026 Loop time of 34.8276 on 1 procs for 1000 steps with 4000 atoms Performance: 2.481 ns/day, 9.674 hours/ns, 28.713 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.373 | 34.373 | 34.373 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088919 | 0.088919 | 0.088919 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29079 | 0.29079 | 0.29079 | 0.0 | 0.83 Other | | 0.07516 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570982 ave 570982 max 570982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570982 Ave neighs/atom = 142.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.201354367793, Press = 3.27044937987367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 343000 -8941.7819 -8941.7819 -9092.539 -9092.539 291.6498 291.6498 91528.211 91528.211 1919.0026 1919.0026 344000 -8942.3887 -8942.3887 -9096.5077 -9096.5077 298.15364 298.15364 91532.441 91532.441 1450.7265 1450.7265 Loop time of 31.9028 on 1 procs for 1000 steps with 4000 atoms Performance: 2.708 ns/day, 8.862 hours/ns, 31.345 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.532 | 31.532 | 31.532 | 0.0 | 98.84 Neigh | 0.038677 | 0.038677 | 0.038677 | 0.0 | 0.12 Comm | 0.048914 | 0.048914 | 0.048914 | 0.0 | 0.15 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.26301 | 0.26301 | 0.26301 | 0.0 | 0.82 Other | | 0.02046 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7219 ave 7219 max 7219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571790 ave 571790 max 571790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571790 Ave neighs/atom = 142.947 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.20491770099, Press = 3.24839530781064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 344000 -8942.3887 -8942.3887 -9096.5077 -9096.5077 298.15364 298.15364 91532.441 91532.441 1450.7265 1450.7265 345000 -8944.6411 -8944.6411 -9095.1993 -9095.1993 291.26508 291.26508 91543.39 91543.39 -139.55307 -139.55307 Loop time of 28.8069 on 1 procs for 1000 steps with 4000 atoms Performance: 2.999 ns/day, 8.002 hours/ns, 34.714 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.484 | 28.484 | 28.484 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048495 | 0.048495 | 0.048495 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25304 | 0.25304 | 0.25304 | 0.0 | 0.88 Other | | 0.0211 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7226 ave 7226 max 7226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571466 ave 571466 max 571466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571466 Ave neighs/atom = 142.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.20199721784, Press = 3.31121897898954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 345000 -8944.6411 -8944.6411 -9095.1993 -9095.1993 291.26508 291.26508 91543.39 91543.39 -139.55307 -139.55307 346000 -8939.9267 -8939.9267 -9093.4087 -9093.4087 296.92145 296.92145 91472.709 91472.709 2971.824 2971.824 Loop time of 27.7728 on 1 procs for 1000 steps with 4000 atoms Performance: 3.111 ns/day, 7.715 hours/ns, 36.006 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.475 | 27.475 | 27.475 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068995 | 0.068995 | 0.068995 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20743 | 0.20743 | 0.20743 | 0.0 | 0.75 Other | | 0.02113 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571466 ave 571466 max 571466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571466 Ave neighs/atom = 142.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203470410274, Press = 3.35335171580666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 346000 -8939.9267 -8939.9267 -9093.4087 -9093.4087 296.92145 296.92145 91472.709 91472.709 2971.824 2971.824 347000 -8941.8975 -8941.8975 -9093.9056 -9093.9056 294.07009 294.07009 91583.188 91583.188 -4884.7339 -4884.7339 Loop time of 28.9661 on 1 procs for 1000 steps with 4000 atoms Performance: 2.983 ns/day, 8.046 hours/ns, 34.523 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.656 | 28.656 | 28.656 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068405 | 0.068405 | 0.068405 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20003 | 0.20003 | 0.20003 | 0.0 | 0.69 Other | | 0.04125 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7217 ave 7217 max 7217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571754 ave 571754 max 571754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571754 Ave neighs/atom = 142.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.20439309204, Press = 3.21917544982064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 347000 -8941.8975 -8941.8975 -9093.9056 -9093.9056 294.07009 294.07009 91583.188 91583.188 -4884.7339 -4884.7339 348000 -8945.5448 -8945.5448 -9097.9617 -9097.9617 294.86086 294.86086 91541.576 91541.576 -1462.46 -1462.46 Loop time of 28.3108 on 1 procs for 1000 steps with 4000 atoms Performance: 3.052 ns/day, 7.864 hours/ns, 35.322 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.996 | 27.996 | 27.996 | 0.0 | 98.89 Neigh | 0.0185 | 0.0185 | 0.0185 | 0.0 | 0.07 Comm | 0.048842 | 0.048842 | 0.048842 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22653 | 0.22653 | 0.22653 | 0.0 | 0.80 Other | | 0.02061 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571304 ave 571304 max 571304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571304 Ave neighs/atom = 142.826 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.206007663633, Press = 3.26175208021038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 348000 -8945.5448 -8945.5448 -9097.9617 -9097.9617 294.86086 294.86086 91541.576 91541.576 -1462.46 -1462.46 349000 -8945.2534 -8945.2534 -9094.5331 -9094.5331 288.79157 288.79157 91655.524 91655.524 -2216.34 -2216.34 Loop time of 30.6011 on 1 procs for 1000 steps with 4000 atoms Performance: 2.823 ns/day, 8.500 hours/ns, 32.679 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.247 | 30.247 | 30.247 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048711 | 0.048711 | 0.048711 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2848 | 0.2848 | 0.2848 | 0.0 | 0.93 Other | | 0.02105 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571750 ave 571750 max 571750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571750 Ave neighs/atom = 142.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205370920803, Press = 3.25366735736355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 349000 -8945.2534 -8945.2534 -9094.5331 -9094.5331 288.79157 288.79157 91655.524 91655.524 -2216.34 -2216.34 350000 -8947.0853 -8947.0853 -9096.2375 -9096.2375 288.54501 288.54501 91548.828 91548.828 1070.6049 1070.6049 Loop time of 33.8539 on 1 procs for 1000 steps with 4000 atoms Performance: 2.552 ns/day, 9.404 hours/ns, 29.539 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.442 | 33.442 | 33.442 | 0.0 | 98.78 Neigh | 0.01869 | 0.01869 | 0.01869 | 0.0 | 0.06 Comm | 0.10865 | 0.10865 | 0.10865 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24387 | 0.24387 | 0.24387 | 0.0 | 0.72 Other | | 0.04096 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7217 ave 7217 max 7217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571164 ave 571164 max 571164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571164 Ave neighs/atom = 142.791 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204960885906, Press = 3.30767385646929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 350000 -8947.0853 -8947.0853 -9096.2375 -9096.2375 288.54501 288.54501 91548.828 91548.828 1070.6049 1070.6049 351000 -8945.1578 -8945.1578 -9097.2928 -9097.2928 294.31546 294.31546 91656.686 91656.686 -2340.4089 -2340.4089 Loop time of 34.0881 on 1 procs for 1000 steps with 4000 atoms Performance: 2.535 ns/day, 9.469 hours/ns, 29.336 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.735 | 33.735 | 33.735 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068865 | 0.068865 | 0.068865 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26345 | 0.26345 | 0.26345 | 0.0 | 0.77 Other | | 0.02117 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571518 ave 571518 max 571518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571518 Ave neighs/atom = 142.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.20186965149, Press = 3.24141918661605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 351000 -8945.1578 -8945.1578 -9097.2928 -9097.2928 294.31546 294.31546 91656.686 91656.686 -2340.4089 -2340.4089 352000 -8940.6284 -8940.6284 -9092.9211 -9092.9211 294.62074 294.62074 91574.372 91574.372 -2705.8939 -2705.8939 Loop time of 34.0676 on 1 procs for 1000 steps with 4000 atoms Performance: 2.536 ns/day, 9.463 hours/ns, 29.353 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.724 | 33.724 | 33.724 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048859 | 0.048859 | 0.048859 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27393 | 0.27393 | 0.27393 | 0.0 | 0.80 Other | | 0.02103 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7212 ave 7212 max 7212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570696 ave 570696 max 570696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570696 Ave neighs/atom = 142.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.200906859476, Press = 3.25097853288494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 352000 -8940.6284 -8940.6284 -9092.9211 -9092.9211 294.62074 294.62074 91574.372 91574.372 -2705.8939 -2705.8939 353000 -8946.8549 -8946.8549 -9098.443 -9098.443 293.25745 293.25745 91666.32 91666.32 108.61955 108.61955 Loop time of 33.7297 on 1 procs for 1000 steps with 4000 atoms Performance: 2.562 ns/day, 9.369 hours/ns, 29.647 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.376 | 33.376 | 33.376 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048641 | 0.048641 | 0.048641 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.264 | 0.264 | 0.264 | 0.0 | 0.78 Other | | 0.04111 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7220 ave 7220 max 7220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571132 ave 571132 max 571132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571132 Ave neighs/atom = 142.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203482108535, Press = 3.16355828458547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 353000 -8946.8549 -8946.8549 -9098.443 -9098.443 293.25745 293.25745 91666.32 91666.32 108.61955 108.61955 354000 -8940.009 -8940.009 -9092.2202 -9092.2202 294.46296 294.46296 91716.394 91716.394 -3038.412 -3038.412 Loop time of 34.689 on 1 procs for 1000 steps with 4000 atoms Performance: 2.491 ns/day, 9.636 hours/ns, 28.828 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.397 | 34.397 | 34.397 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066948 | 0.066948 | 0.066948 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20398 | 0.20398 | 0.20398 | 0.0 | 0.59 Other | | 0.02096 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7208 ave 7208 max 7208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570228 ave 570228 max 570228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570228 Ave neighs/atom = 142.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.206815845113, Press = 3.07869465892034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 354000 -8940.009 -8940.009 -9092.2202 -9092.2202 294.46296 294.46296 91716.394 91716.394 -3038.412 -3038.412 355000 -8946.9762 -8946.9762 -9098.5864 -9098.5864 293.30032 293.30032 91570.25 91570.25 2018.3512 2018.3512 Loop time of 31.9521 on 1 procs for 1000 steps with 4000 atoms Performance: 2.704 ns/day, 8.876 hours/ns, 31.297 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.62 | 31.62 | 31.62 | 0.0 | 98.96 Neigh | 0.017951 | 0.017951 | 0.017951 | 0.0 | 0.06 Comm | 0.048998 | 0.048998 | 0.048998 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24385 | 0.24385 | 0.24385 | 0.0 | 0.76 Other | | 0.02099 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571340 ave 571340 max 571340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571340 Ave neighs/atom = 142.835 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.209619623055, Press = 3.30402869981539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 355000 -8946.9762 -8946.9762 -9098.5864 -9098.5864 293.30032 293.30032 91570.25 91570.25 2018.3512 2018.3512 356000 -8942.0728 -8942.0728 -9096.1129 -9096.1129 298.00104 298.00104 91589.445 91589.445 1506.0755 1506.0755 Loop time of 36.3482 on 1 procs for 1000 steps with 4000 atoms Performance: 2.377 ns/day, 10.097 hours/ns, 27.512 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.932 | 35.932 | 35.932 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088799 | 0.088799 | 0.088799 | 0.0 | 0.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.28657 | 0.28657 | 0.28657 | 0.0 | 0.79 Other | | 0.04121 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571392 ave 571392 max 571392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571392 Ave neighs/atom = 142.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.213987079509, Press = 3.18506445223652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 356000 -8942.0728 -8942.0728 -9096.1129 -9096.1129 298.00104 298.00104 91589.445 91589.445 1506.0755 1506.0755 357000 -8945.8464 -8945.8464 -9097.0048 -9097.0048 292.42624 292.42624 91632.888 91632.888 2161.7875 2161.7875 Loop time of 31.9717 on 1 procs for 1000 steps with 4000 atoms Performance: 2.702 ns/day, 8.881 hours/ns, 31.278 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.568 | 31.568 | 31.568 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049111 | 0.049111 | 0.049111 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31381 | 0.31381 | 0.31381 | 0.0 | 0.98 Other | | 0.04085 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7219 ave 7219 max 7219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571184 ave 571184 max 571184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571184 Ave neighs/atom = 142.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.213499082028, Press = 3.15766129266385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 357000 -8945.8464 -8945.8464 -9097.0048 -9097.0048 292.42624 292.42624 91632.888 91632.888 2161.7875 2161.7875 358000 -8941.2335 -8941.2335 -9093.6012 -9093.6012 294.76572 294.76572 91669.577 91669.577 -3290.3379 -3290.3379 Loop time of 31.9506 on 1 procs for 1000 steps with 4000 atoms Performance: 2.704 ns/day, 8.875 hours/ns, 31.298 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.617 | 31.617 | 31.617 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088926 | 0.088926 | 0.088926 | 0.0 | 0.28 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22329 | 0.22329 | 0.22329 | 0.0 | 0.70 Other | | 0.02121 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7232 ave 7232 max 7232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570816 ave 570816 max 570816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570816 Ave neighs/atom = 142.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22001772981, Press = 3.19696508393179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 358000 -8941.2335 -8941.2335 -9093.6012 -9093.6012 294.76572 294.76572 91669.577 91669.577 -3290.3379 -3290.3379 359000 -8947.7326 -8947.7326 -9094.2495 -9094.2495 283.44676 283.44676 91653.837 91653.837 -1799.6298 -1799.6298 Loop time of 31.9763 on 1 procs for 1000 steps with 4000 atoms Performance: 2.702 ns/day, 8.882 hours/ns, 31.273 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.624 | 31.624 | 31.624 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048257 | 0.048257 | 0.048257 | 0.0 | 0.15 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26334 | 0.26334 | 0.26334 | 0.0 | 0.82 Other | | 0.04081 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570158 ave 570158 max 570158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570158 Ave neighs/atom = 142.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219899218169, Press = 3.20318722184157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 359000 -8947.7326 -8947.7326 -9094.2495 -9094.2495 283.44676 283.44676 91653.837 91653.837 -1799.6298 -1799.6298 360000 -8944.5575 -8944.5575 -9094.9496 -9094.9496 290.94366 290.94366 91636.614 91636.614 -5889.805 -5889.805 Loop time of 33.6538 on 1 procs for 1000 steps with 4000 atoms Performance: 2.567 ns/day, 9.348 hours/ns, 29.714 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.322 | 33.322 | 33.322 | 0.0 | 99.01 Neigh | 0.057259 | 0.057259 | 0.057259 | 0.0 | 0.17 Comm | 0.049051 | 0.049051 | 0.049051 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18498 | 0.18498 | 0.18498 | 0.0 | 0.55 Other | | 0.04095 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7208 ave 7208 max 7208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570560 ave 570560 max 570560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570560 Ave neighs/atom = 142.64 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222149815649, Press = 3.1043206560445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 360000 -8944.5575 -8944.5575 -9094.9496 -9094.9496 290.94366 290.94366 91636.614 91636.614 -5889.805 -5889.805 361000 -8947.0749 -8947.0749 -9098.0154 -9098.0154 292.00474 292.00474 91556.472 91556.472 512.78883 512.78883 Loop time of 35.1022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.461 ns/day, 9.751 hours/ns, 28.488 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.648 | 34.648 | 34.648 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26443 | 0.26443 | 0.26443 | 0.0 | 0.75 Other | | 0.04115 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570754 ave 570754 max 570754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570754 Ave neighs/atom = 142.689 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227592871192, Press = 3.18074482505223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 361000 -8947.0749 -8947.0749 -9098.0154 -9098.0154 292.00474 292.00474 91556.472 91556.472 512.78883 512.78883 362000 -8944.6108 -8944.6108 -9096.8902 -9096.8902 294.59494 294.59494 91595.919 91595.919 1427.9844 1427.9844 Loop time of 30.9672 on 1 procs for 1000 steps with 4000 atoms Performance: 2.790 ns/day, 8.602 hours/ns, 32.292 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.604 | 30.604 | 30.604 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048733 | 0.048733 | 0.048733 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29354 | 0.29354 | 0.29354 | 0.0 | 0.95 Other | | 0.02103 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7250 ave 7250 max 7250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571482 ave 571482 max 571482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571482 Ave neighs/atom = 142.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226549796616, Press = 3.13124114174397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 362000 -8944.6108 -8944.6108 -9096.8902 -9096.8902 294.59494 294.59494 91595.919 91595.919 1427.9844 1427.9844 363000 -8948.8132 -8948.8132 -9099.0762 -9099.0762 290.69388 290.69388 91548.23 91548.23 -1822.7353 -1822.7353 Loop time of 34.1157 on 1 procs for 1000 steps with 4000 atoms Performance: 2.533 ns/day, 9.477 hours/ns, 29.312 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.662 | 33.662 | 33.662 | 0.0 | 98.67 Neigh | 0.038457 | 0.038457 | 0.038457 | 0.0 | 0.11 Comm | 0.048823 | 0.048823 | 0.048823 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30467 | 0.30467 | 0.30467 | 0.0 | 0.89 Other | | 0.06131 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7210 ave 7210 max 7210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571126 ave 571126 max 571126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571126 Ave neighs/atom = 142.781 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220894521426, Press = 3.12483636059034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 363000 -8948.8132 -8948.8132 -9099.0762 -9099.0762 290.69388 290.69388 91548.23 91548.23 -1822.7353 -1822.7353 364000 -8950.1062 -8950.1062 -9097.4309 -9097.4309 285.00978 285.00978 91535.571 91535.571 4794.773 4794.773 Loop time of 34.4144 on 1 procs for 1000 steps with 4000 atoms Performance: 2.511 ns/day, 9.560 hours/ns, 29.058 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.98 | 33.98 | 33.98 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12953 | 0.12953 | 0.12953 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28356 | 0.28356 | 0.28356 | 0.0 | 0.82 Other | | 0.02119 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7233 ave 7233 max 7233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571374 ave 571374 max 571374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571374 Ave neighs/atom = 142.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.21818823734, Press = 3.12208918682738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 364000 -8950.1062 -8950.1062 -9097.4309 -9097.4309 285.00978 285.00978 91535.571 91535.571 4794.773 4794.773 365000 -8947.2543 -8947.2543 -9097.7413 -9097.7413 291.12727 291.12727 91661.321 91661.321 -61.484203 -61.484203 Loop time of 32.293 on 1 procs for 1000 steps with 4000 atoms Performance: 2.676 ns/day, 8.970 hours/ns, 30.966 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.94 | 31.94 | 31.94 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088829 | 0.088829 | 0.088829 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24325 | 0.24325 | 0.24325 | 0.0 | 0.75 Other | | 0.02087 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7224 ave 7224 max 7224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571568 ave 571568 max 571568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571568 Ave neighs/atom = 142.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.215414724957, Press = 3.20057335978878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 365000 -8947.2543 -8947.2543 -9097.7413 -9097.7413 291.12727 291.12727 91661.321 91661.321 -61.484203 -61.484203 366000 -8951.1404 -8951.1404 -9099.4784 -9099.4784 286.9699 286.9699 91582.81 91582.81 -1688.757 -1688.757 Loop time of 33.4077 on 1 procs for 1000 steps with 4000 atoms Performance: 2.586 ns/day, 9.280 hours/ns, 29.933 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.148 | 33.148 | 33.148 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053876 | 0.053876 | 0.053876 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16454 | 0.16454 | 0.16454 | 0.0 | 0.49 Other | | 0.04127 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570750 ave 570750 max 570750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570750 Ave neighs/atom = 142.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.213621415105, Press = 3.0754440236143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 366000 -8951.1404 -8951.1404 -9099.4784 -9099.4784 286.9699 286.9699 91582.81 91582.81 -1688.757 -1688.757 367000 -8945.6388 -8945.6388 -9097.4625 -9097.4625 293.71315 293.71315 91687.479 91687.479 -747.48279 -747.48279 Loop time of 34.8517 on 1 procs for 1000 steps with 4000 atoms Performance: 2.479 ns/day, 9.681 hours/ns, 28.693 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.386 | 34.386 | 34.386 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079032 | 0.079032 | 0.079032 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32547 | 0.32547 | 0.32547 | 0.0 | 0.93 Other | | 0.06123 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7230 ave 7230 max 7230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571226 ave 571226 max 571226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571226 Ave neighs/atom = 142.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.213662674441, Press = 3.10046848643695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 367000 -8945.6388 -8945.6388 -9097.4625 -9097.4625 293.71315 293.71315 91687.479 91687.479 -747.48279 -747.48279 368000 -8947.4141 -8947.4141 -9101.2048 -9101.2048 297.51859 297.51859 91612.955 91612.955 1501.9425 1501.9425 Loop time of 34.8677 on 1 procs for 1000 steps with 4000 atoms Performance: 2.478 ns/day, 9.685 hours/ns, 28.680 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.404 | 34.404 | 34.404 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088378 | 0.088378 | 0.088378 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35362 | 0.35362 | 0.35362 | 0.0 | 1.01 Other | | 0.02119 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570582 ave 570582 max 570582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570582 Ave neighs/atom = 142.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.214740366777, Press = 3.09706243920888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 368000 -8947.4141 -8947.4141 -9101.2048 -9101.2048 297.51859 297.51859 91612.955 91612.955 1501.9425 1501.9425 369000 -8945.0882 -8945.0882 -9097.9281 -9097.9281 295.67926 295.67926 91615.716 91615.716 1146.3063 1146.3063 Loop time of 30.9229 on 1 procs for 1000 steps with 4000 atoms Performance: 2.794 ns/day, 8.590 hours/ns, 32.338 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.53 | 30.53 | 30.53 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048196 | 0.048196 | 0.048196 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30398 | 0.30398 | 0.30398 | 0.0 | 0.98 Other | | 0.04104 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7223 ave 7223 max 7223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570942 ave 570942 max 570942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570942 Ave neighs/atom = 142.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.217840614514, Press = 3.12175932703742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 369000 -8945.0882 -8945.0882 -9097.9281 -9097.9281 295.67926 295.67926 91615.716 91615.716 1146.3063 1146.3063 370000 -8945.7488 -8945.7488 -9096.6997 -9096.6997 292.0249 292.0249 91680.048 91680.048 -1075.1079 -1075.1079 Loop time of 36.3928 on 1 procs for 1000 steps with 4000 atoms Performance: 2.374 ns/day, 10.109 hours/ns, 27.478 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.961 | 35.961 | 35.961 | 0.0 | 98.81 Neigh | 0.018242 | 0.018242 | 0.018242 | 0.0 | 0.05 Comm | 0.12961 | 0.12961 | 0.12961 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26339 | 0.26339 | 0.26339 | 0.0 | 0.72 Other | | 0.02096 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570898 ave 570898 max 570898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570898 Ave neighs/atom = 142.725 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.2166695774, Press = 3.06153073322655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 370000 -8945.7488 -8945.7488 -9096.6997 -9096.6997 292.0249 292.0249 91680.048 91680.048 -1075.1079 -1075.1079 371000 -8949.4552 -8949.4552 -9098.7359 -9098.7359 288.79365 288.79365 91634.328 91634.328 301.10903 301.10903 Loop time of 34.0674 on 1 procs for 1000 steps with 4000 atoms Performance: 2.536 ns/day, 9.463 hours/ns, 29.354 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.714 | 33.714 | 33.714 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12942 | 0.12942 | 0.12942 | 0.0 | 0.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20305 | 0.20305 | 0.20305 | 0.0 | 0.60 Other | | 0.02122 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570296 ave 570296 max 570296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570296 Ave neighs/atom = 142.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.215219836284, Press = 3.04288666690112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 371000 -8949.4552 -8949.4552 -9098.7359 -9098.7359 288.79365 288.79365 91634.328 91634.328 301.10903 301.10903 372000 -8950.4564 -8950.4564 -9100.7087 -9100.7087 290.6733 290.6733 91691.788 91691.788 951.08428 951.08428 Loop time of 35.446 on 1 procs for 1000 steps with 4000 atoms Performance: 2.438 ns/day, 9.846 hours/ns, 28.212 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.071 | 35.071 | 35.071 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08916 | 0.08916 | 0.08916 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24443 | 0.24443 | 0.24443 | 0.0 | 0.69 Other | | 0.04086 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7225 ave 7225 max 7225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570820 ave 570820 max 570820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570820 Ave neighs/atom = 142.705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.215865668452, Press = 3.03266112694704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 372000 -8950.4564 -8950.4564 -9100.7087 -9100.7087 290.6733 290.6733 91691.788 91691.788 951.08428 951.08428 373000 -8945.4925 -8945.4925 -9097.132 -9097.132 293.35701 293.35701 91588.482 91588.482 1614.3925 1614.3925 Loop time of 33.2508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.598 ns/day, 9.236 hours/ns, 30.074 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.838 | 32.838 | 32.838 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10849 | 0.10849 | 0.10849 | 0.0 | 0.33 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.2831 | 0.2831 | 0.2831 | 0.0 | 0.85 Other | | 0.02094 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570588 ave 570588 max 570588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570588 Ave neighs/atom = 142.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.214282233696, Press = 3.05744476125856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 373000 -8945.4925 -8945.4925 -9097.132 -9097.132 293.35701 293.35701 91588.482 91588.482 1614.3925 1614.3925 374000 -8949.1174 -8949.1174 -9101.0787 -9101.0787 293.97941 293.97941 91631.54 91631.54 -1567.1368 -1567.1368 Loop time of 34.2109 on 1 procs for 1000 steps with 4000 atoms Performance: 2.526 ns/day, 9.503 hours/ns, 29.230 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.84 | 33.84 | 33.84 | 0.0 | 98.91 Neigh | 0.037683 | 0.037683 | 0.037683 | 0.0 | 0.11 Comm | 0.088961 | 0.088961 | 0.088961 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22366 | 0.22366 | 0.22366 | 0.0 | 0.65 Other | | 0.02087 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7215 ave 7215 max 7215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570360 ave 570360 max 570360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570360 Ave neighs/atom = 142.59 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.215241742449, Press = 3.02425399141144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 374000 -8949.1174 -8949.1174 -9101.0787 -9101.0787 293.97941 293.97941 91631.54 91631.54 -1567.1368 -1567.1368 375000 -8950.6737 -8950.6737 -9100.4606 -9100.4606 289.77291 289.77291 91690.053 91690.053 1462.4402 1462.4402 Loop time of 34.7261 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.646 hours/ns, 28.797 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.197 | 34.197 | 34.197 | 0.0 | 98.48 Neigh | 0.036713 | 0.036713 | 0.036713 | 0.0 | 0.11 Comm | 0.1992 | 0.1992 | 0.1992 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25222 | 0.25222 | 0.25222 | 0.0 | 0.73 Other | | 0.04109 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7211 ave 7211 max 7211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570744 ave 570744 max 570744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570744 Ave neighs/atom = 142.686 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.214639801032, Press = 3.01144125126898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 375000 -8950.6737 -8950.6737 -9100.4606 -9100.4606 289.77291 289.77291 91690.053 91690.053 1462.4402 1462.4402 376000 -8948.4459 -8948.4459 -9101.1313 -9101.1313 295.38018 295.38018 91675.823 91675.823 -42.570256 -42.570256 Loop time of 34.8392 on 1 procs for 1000 steps with 4000 atoms Performance: 2.480 ns/day, 9.678 hours/ns, 28.703 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.388 | 34.388 | 34.388 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11005 | 0.11005 | 0.11005 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29959 | 0.29959 | 0.29959 | 0.0 | 0.86 Other | | 0.04118 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7219 ave 7219 max 7219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570496 ave 570496 max 570496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570496 Ave neighs/atom = 142.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.213362396666, Press = 3.05688656040109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 376000 -8948.4459 -8948.4459 -9101.1313 -9101.1313 295.38018 295.38018 91675.823 91675.823 -42.570256 -42.570256 377000 -8954.6316 -8954.6316 -9104.2882 -9104.2882 289.5208 289.5208 91721.196 91721.196 1962.8215 1962.8215 Loop time of 34.7103 on 1 procs for 1000 steps with 4000 atoms Performance: 2.489 ns/day, 9.642 hours/ns, 28.810 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.317 | 34.317 | 34.317 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088535 | 0.088535 | 0.088535 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28395 | 0.28395 | 0.28395 | 0.0 | 0.82 Other | | 0.02101 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222 ave 7222 max 7222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570622 ave 570622 max 570622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570622 Ave neighs/atom = 142.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208136681383, Press = 3.05649942196871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 377000 -8954.6316 -8954.6316 -9104.2882 -9104.2882 289.5208 289.5208 91721.196 91721.196 1962.8215 1962.8215 378000 -8946.958 -8946.958 -9101.5278 -9101.5278 299.02567 299.02567 91648.582 91648.582 1481.2575 1481.2575 Loop time of 33.976 on 1 procs for 1000 steps with 4000 atoms Performance: 2.543 ns/day, 9.438 hours/ns, 29.433 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.644 | 33.644 | 33.644 | 0.0 | 99.02 Neigh | 0.019012 | 0.019012 | 0.019012 | 0.0 | 0.06 Comm | 0.088793 | 0.088793 | 0.088793 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18337 | 0.18337 | 0.18337 | 0.0 | 0.54 Other | | 0.041 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7219 ave 7219 max 7219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569826 ave 569826 max 569826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569826 Ave neighs/atom = 142.457 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.20635194453, Press = 2.99965414555247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 378000 -8946.958 -8946.958 -9101.5278 -9101.5278 299.02567 299.02567 91648.582 91648.582 1481.2575 1481.2575 379000 -8954.012 -8954.012 -9103.5304 -9103.5304 289.25364 289.25364 91705.414 91705.414 1458.0592 1458.0592 Loop time of 30.7643 on 1 procs for 1000 steps with 4000 atoms Performance: 2.808 ns/day, 8.546 hours/ns, 32.505 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.394 | 30.394 | 30.394 | 0.0 | 98.80 Neigh | 0.01629 | 0.01629 | 0.01629 | 0.0 | 0.05 Comm | 0.068794 | 0.068794 | 0.068794 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.22361 | 0.22361 | 0.22361 | 0.0 | 0.73 Other | | 0.06111 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7201 ave 7201 max 7201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570140 ave 570140 max 570140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570140 Ave neighs/atom = 142.535 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202372499012, Press = 2.9763360168632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 379000 -8954.012 -8954.012 -9103.5304 -9103.5304 289.25364 289.25364 91705.414 91705.414 1458.0592 1458.0592 380000 -8948.8041 -8948.8041 -9102.4523 -9102.4523 297.24298 297.24298 91769.752 91769.752 -1950.0248 -1950.0248 Loop time of 29.9931 on 1 procs for 1000 steps with 4000 atoms Performance: 2.881 ns/day, 8.331 hours/ns, 33.341 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.629 | 29.629 | 29.629 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098036 | 0.098036 | 0.098036 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2451 | 0.2451 | 0.2451 | 0.0 | 0.82 Other | | 0.02089 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570572 ave 570572 max 570572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570572 Ave neighs/atom = 142.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.201161815098, Press = 2.99379053746116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 380000 -8948.8041 -8948.8041 -9102.4523 -9102.4523 297.24298 297.24298 91769.752 91769.752 -1950.0248 -1950.0248 381000 -8942.7385 -8942.7385 -9098.298 -9098.298 300.94036 300.94036 91714.383 91714.383 -858.58344 -858.58344 Loop time of 31.2583 on 1 procs for 1000 steps with 4000 atoms Performance: 2.764 ns/day, 8.683 hours/ns, 31.992 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.838 | 30.838 | 30.838 | 0.0 | 98.66 Neigh | 0.017514 | 0.017514 | 0.017514 | 0.0 | 0.06 Comm | 0.088594 | 0.088594 | 0.088594 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25288 | 0.25288 | 0.25288 | 0.0 | 0.81 Other | | 0.06096 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7210 ave 7210 max 7210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570074 ave 570074 max 570074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570074 Ave neighs/atom = 142.518 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202112209284, Press = 2.97767545430163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 381000 -8942.7385 -8942.7385 -9098.298 -9098.298 300.94036 300.94036 91714.383 91714.383 -858.58344 -858.58344 382000 -8949.8781 -8949.8781 -9102.7443 -9102.7443 295.72999 295.72999 91650.126 91650.126 753.17697 753.17697 Loop time of 32.2943 on 1 procs for 1000 steps with 4000 atoms Performance: 2.675 ns/day, 8.971 hours/ns, 30.965 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.886 | 31.886 | 31.886 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10896 | 0.10896 | 0.10896 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.27834 | 0.27834 | 0.27834 | 0.0 | 0.86 Other | | 0.02109 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570390 ave 570390 max 570390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570390 Ave neighs/atom = 142.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205813044056, Press = 2.89668745254204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 382000 -8949.8781 -8949.8781 -9102.7443 -9102.7443 295.72999 295.72999 91650.126 91650.126 753.17697 753.17697 383000 -8950.0909 -8950.0909 -9100.8107 -9100.8107 291.57778 291.57778 91665.466 91665.466 2964.7031 2964.7031 Loop time of 30.0195 on 1 procs for 1000 steps with 4000 atoms Performance: 2.878 ns/day, 8.339 hours/ns, 33.312 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.672 | 29.672 | 29.672 | 0.0 | 98.84 Neigh | 0.034774 | 0.034774 | 0.034774 | 0.0 | 0.12 Comm | 0.06881 | 0.06881 | 0.06881 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18325 | 0.18325 | 0.18325 | 0.0 | 0.61 Other | | 0.06105 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7203 ave 7203 max 7203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570148 ave 570148 max 570148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570148 Ave neighs/atom = 142.537 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208630361385, Press = 2.98663957396877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 383000 -8950.0909 -8950.0909 -9100.8107 -9100.8107 291.57778 291.57778 91665.466 91665.466 2964.7031 2964.7031 384000 -8948.0107 -8948.0107 -9102.6675 -9102.6675 299.19404 299.19404 91796.222 91796.222 -1821.7841 -1821.7841 Loop time of 33.3312 on 1 procs for 1000 steps with 4000 atoms Performance: 2.592 ns/day, 9.259 hours/ns, 30.002 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.022 | 33.022 | 33.022 | 0.0 | 99.07 Neigh | 0.015755 | 0.015755 | 0.015755 | 0.0 | 0.05 Comm | 0.069279 | 0.069279 | 0.069279 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20368 | 0.20368 | 0.20368 | 0.0 | 0.61 Other | | 0.02082 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570346 ave 570346 max 570346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570346 Ave neighs/atom = 142.587 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208955809838, Press = 2.95293018239723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 384000 -8948.0107 -8948.0107 -9102.6675 -9102.6675 299.19404 299.19404 91796.222 91796.222 -1821.7841 -1821.7841 385000 -8951.3505 -8951.3505 -9103.1165 -9103.1165 293.60171 293.60171 91729.59 91729.59 688.82148 688.82148 Loop time of 32.5599 on 1 procs for 1000 steps with 4000 atoms Performance: 2.654 ns/day, 9.044 hours/ns, 30.713 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.169 | 32.169 | 32.169 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098123 | 0.098123 | 0.098123 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27232 | 0.27232 | 0.27232 | 0.0 | 0.84 Other | | 0.02088 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569926 ave 569926 max 569926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569926 Ave neighs/atom = 142.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.2131805584, Press = 2.99595555291517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 385000 -8951.3505 -8951.3505 -9103.1165 -9103.1165 293.60171 293.60171 91729.59 91729.59 688.82148 688.82148 386000 -8950.7144 -8950.7144 -9101.8293 -9101.8293 292.34196 292.34196 91725.405 91725.405 2513.8678 2513.8678 Loop time of 33.8462 on 1 procs for 1000 steps with 4000 atoms Performance: 2.553 ns/day, 9.402 hours/ns, 29.545 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.463 | 33.463 | 33.463 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11896 | 0.11896 | 0.11896 | 0.0 | 0.35 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.24349 | 0.24349 | 0.24349 | 0.0 | 0.72 Other | | 0.02103 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570068 ave 570068 max 570068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570068 Ave neighs/atom = 142.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.213764887896, Press = 2.92908304787195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 386000 -8950.7144 -8950.7144 -9101.8293 -9101.8293 292.34196 292.34196 91725.405 91725.405 2513.8678 2513.8678 387000 -8948.9559 -8948.9559 -9101.7086 -9101.7086 295.51044 295.51044 91764.126 91764.126 -2907.3988 -2907.3988 Loop time of 29.5157 on 1 procs for 1000 steps with 4000 atoms Performance: 2.927 ns/day, 8.199 hours/ns, 33.880 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.282 | 29.282 | 29.282 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048603 | 0.048603 | 0.048603 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1645 | 0.1645 | 0.1645 | 0.0 | 0.56 Other | | 0.0209 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7210 ave 7210 max 7210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570358 ave 570358 max 570358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570358 Ave neighs/atom = 142.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219149039634, Press = 2.88962739081802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 387000 -8948.9559 -8948.9559 -9101.7086 -9101.7086 295.51044 295.51044 91764.126 91764.126 -2907.3988 -2907.3988 388000 -8952.568 -8952.568 -9105.1168 -9105.1168 295.11605 295.11605 91857.326 91857.326 -2443.687 -2443.687 Loop time of 32.4277 on 1 procs for 1000 steps with 4000 atoms Performance: 2.664 ns/day, 9.008 hours/ns, 30.838 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.003 | 32.003 | 32.003 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099075 | 0.099075 | 0.099075 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30372 | 0.30372 | 0.30372 | 0.0 | 0.94 Other | | 0.02216 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570226 ave 570226 max 570226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570226 Ave neighs/atom = 142.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22005771672, Press = 2.93408311928602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 388000 -8952.568 -8952.568 -9105.1168 -9105.1168 295.11605 295.11605 91857.326 91857.326 -2443.687 -2443.687 389000 -8951.3049 -8951.3049 -9104.1331 -9104.1331 295.65651 295.65651 91785.863 91785.863 -289.09626 -289.09626 Loop time of 32.3033 on 1 procs for 1000 steps with 4000 atoms Performance: 2.675 ns/day, 8.973 hours/ns, 30.957 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.967 | 31.967 | 31.967 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088539 | 0.088539 | 0.088539 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22691 | 0.22691 | 0.22691 | 0.0 | 0.70 Other | | 0.02098 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569508 ave 569508 max 569508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569508 Ave neighs/atom = 142.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226380780903, Press = 2.90221399439945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 389000 -8951.3049 -8951.3049 -9104.1331 -9104.1331 295.65651 295.65651 91785.863 91785.863 -289.09626 -289.09626 390000 -8948.7227 -8948.7227 -9103.0553 -9103.0553 298.56687 298.56687 91814.604 91814.604 -287.28049 -287.28049 Loop time of 30.9845 on 1 procs for 1000 steps with 4000 atoms Performance: 2.788 ns/day, 8.607 hours/ns, 32.274 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.693 | 30.693 | 30.693 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068345 | 0.068345 | 0.068345 | 0.0 | 0.22 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.18239 | 0.18239 | 0.18239 | 0.0 | 0.59 Other | | 0.04082 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569892 ave 569892 max 569892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569892 Ave neighs/atom = 142.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225449308978, Press = 2.84171580174436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 390000 -8948.7227 -8948.7227 -9103.0553 -9103.0553 298.56687 298.56687 91814.604 91814.604 -287.28049 -287.28049 391000 -8952.9246 -8952.9246 -9103.0153 -9103.0153 290.36058 290.36058 91828.285 91828.285 1804.9055 1804.9055 Loop time of 32.0397 on 1 procs for 1000 steps with 4000 atoms Performance: 2.697 ns/day, 8.900 hours/ns, 31.211 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.688 | 31.688 | 31.688 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048417 | 0.048417 | 0.048417 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28241 | 0.28241 | 0.28241 | 0.0 | 0.88 Other | | 0.02106 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569608 ave 569608 max 569608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569608 Ave neighs/atom = 142.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231091406745, Press = 2.92522231838523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 391000 -8952.9246 -8952.9246 -9103.0153 -9103.0153 290.36058 290.36058 91828.285 91828.285 1804.9055 1804.9055 392000 -8956.1008 -8956.1008 -9106.2149 -9106.2149 290.40592 290.40592 91752.379 91752.379 1597.6802 1597.6802 Loop time of 29.7299 on 1 procs for 1000 steps with 4000 atoms Performance: 2.906 ns/day, 8.258 hours/ns, 33.636 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.415 | 29.415 | 29.415 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069961 | 0.069961 | 0.069961 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20342 | 0.20342 | 0.20342 | 0.0 | 0.68 Other | | 0.04102 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569578 ave 569578 max 569578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569578 Ave neighs/atom = 142.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.23117415097, Press = 2.92965981276392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 392000 -8956.1008 -8956.1008 -9106.2149 -9106.2149 290.40592 290.40592 91752.379 91752.379 1597.6802 1597.6802 393000 -8961.4717 -8961.4717 -9107.7119 -9107.7119 282.91164 282.91164 91752.855 91752.855 -1113.7694 -1113.7694 Loop time of 27.9127 on 1 procs for 1000 steps with 4000 atoms Performance: 3.095 ns/day, 7.754 hours/ns, 35.826 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.621 | 27.621 | 27.621 | 0.0 | 98.95 Neigh | 0.018835 | 0.018835 | 0.018835 | 0.0 | 0.07 Comm | 0.049585 | 0.049585 | 0.049585 | 0.0 | 0.18 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20281 | 0.20281 | 0.20281 | 0.0 | 0.73 Other | | 0.02086 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570542 ave 570542 max 570542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570542 Ave neighs/atom = 142.636 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227489993509, Press = 2.94623558491858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 393000 -8961.4717 -8961.4717 -9107.7119 -9107.7119 282.91164 282.91164 91752.855 91752.855 -1113.7694 -1113.7694 394000 -8954.2365 -8954.2365 -9103.5442 -9103.5442 288.84595 288.84595 91833.36 91833.36 108.34347 108.34347 Loop time of 29.8435 on 1 procs for 1000 steps with 4000 atoms Performance: 2.895 ns/day, 8.290 hours/ns, 33.508 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.549 | 29.549 | 29.549 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089208 | 0.089208 | 0.089208 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18368 | 0.18368 | 0.18368 | 0.0 | 0.62 Other | | 0.02123 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7213 ave 7213 max 7213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570198 ave 570198 max 570198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570198 Ave neighs/atom = 142.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227012514412, Press = 2.89568128231378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 394000 -8954.2365 -8954.2365 -9103.5442 -9103.5442 288.84595 288.84595 91833.36 91833.36 108.34347 108.34347 395000 -8950.1849 -8950.1849 -9104.9659 -9104.9659 299.4343 299.4343 91773.635 91773.635 1638.9739 1638.9739 Loop time of 30.8777 on 1 procs for 1000 steps with 4000 atoms Performance: 2.798 ns/day, 8.577 hours/ns, 32.386 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.565 | 30.565 | 30.565 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088701 | 0.088701 | 0.088701 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20293 | 0.20293 | 0.20293 | 0.0 | 0.66 Other | | 0.02089 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7211 ave 7211 max 7211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569692 ave 569692 max 569692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569692 Ave neighs/atom = 142.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22784526234, Press = 2.83590060334492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 395000 -8950.1849 -8950.1849 -9104.9659 -9104.9659 299.4343 299.4343 91773.635 91773.635 1638.9739 1638.9739 396000 -8956.8669 -8956.8669 -9108.3357 -9108.3357 293.02685 293.02685 91846.675 91846.675 1093.962 1093.962 Loop time of 28.1092 on 1 procs for 1000 steps with 4000 atoms Performance: 3.074 ns/day, 7.808 hours/ns, 35.576 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.856 | 27.856 | 27.856 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048899 | 0.048899 | 0.048899 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1831 | 0.1831 | 0.1831 | 0.0 | 0.65 Other | | 0.02086 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570048 ave 570048 max 570048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570048 Ave neighs/atom = 142.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.233684202964, Press = 2.89415728092891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 396000 -8956.8669 -8956.8669 -9108.3357 -9108.3357 293.02685 293.02685 91846.675 91846.675 1093.962 1093.962 397000 -8956.4874 -8956.4874 -9105.8599 -9105.8599 288.97127 288.97127 91749.001 91749.001 -227.20651 -227.20651 Loop time of 28.2533 on 1 procs for 1000 steps with 4000 atoms Performance: 3.058 ns/day, 7.848 hours/ns, 35.394 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.905 | 27.905 | 27.905 | 0.0 | 98.77 Neigh | 0.016365 | 0.016365 | 0.016365 | 0.0 | 0.06 Comm | 0.089069 | 0.089069 | 0.089069 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22222 | 0.22222 | 0.22222 | 0.0 | 0.79 Other | | 0.02094 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569708 ave 569708 max 569708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569708 Ave neighs/atom = 142.427 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.234937986447, Press = 2.89822127505861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 397000 -8956.4874 -8956.4874 -9105.8599 -9105.8599 288.97127 288.97127 91749.001 91749.001 -227.20651 -227.20651 398000 -8953.1667 -8953.1667 -9106.4958 -9106.4958 296.62546 296.62546 91797.913 91797.913 -817.00768 -817.00768 Loop time of 29.9996 on 1 procs for 1000 steps with 4000 atoms Performance: 2.880 ns/day, 8.333 hours/ns, 33.334 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.668 | 29.668 | 29.668 | 0.0 | 98.89 Neigh | 0.01899 | 0.01899 | 0.01899 | 0.0 | 0.06 Comm | 0.088679 | 0.088679 | 0.088679 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20314 | 0.20314 | 0.20314 | 0.0 | 0.68 Other | | 0.02089 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7215 ave 7215 max 7215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569964 ave 569964 max 569964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569964 Ave neighs/atom = 142.491 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.23894414391, Press = 2.79329128729968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 398000 -8953.1667 -8953.1667 -9106.4958 -9106.4958 296.62546 296.62546 91797.913 91797.913 -817.00768 -817.00768 399000 -8958.8733 -8958.8733 -9108.2792 -9108.2792 289.0358 289.0358 91819.954 91819.954 18.822755 18.822755 Loop time of 28.5476 on 1 procs for 1000 steps with 4000 atoms Performance: 3.027 ns/day, 7.930 hours/ns, 35.029 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.209 | 28.209 | 28.209 | 0.0 | 98.81 Neigh | 0.013763 | 0.013763 | 0.013763 | 0.0 | 0.05 Comm | 0.04864 | 0.04864 | 0.04864 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25557 | 0.25557 | 0.25557 | 0.0 | 0.90 Other | | 0.0209 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7210 ave 7210 max 7210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569796 ave 569796 max 569796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569796 Ave neighs/atom = 142.449 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.240682511588, Press = 2.84173854138667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 399000 -8958.8733 -8958.8733 -9108.2792 -9108.2792 289.0358 289.0358 91819.954 91819.954 18.822755 18.822755 400000 -8956.1489 -8956.1489 -9108.4751 -9108.4751 294.68529 294.68529 91851.786 91851.786 -4546.5104 -4546.5104 Loop time of 29.741 on 1 procs for 1000 steps with 4000 atoms Performance: 2.905 ns/day, 8.261 hours/ns, 33.624 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.484 | 29.484 | 29.484 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048752 | 0.048752 | 0.048752 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18684 | 0.18684 | 0.18684 | 0.0 | 0.63 Other | | 0.02114 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7204 ave 7204 max 7204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569894 ave 569894 max 569894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569894 Ave neighs/atom = 142.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.24199084052, Press = 2.84871846755761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 400000 -8956.1489 -8956.1489 -9108.4751 -9108.4751 294.68529 294.68529 91851.786 91851.786 -4546.5104 -4546.5104 401000 -8961.3405 -8961.3405 -9110.383 -9110.383 288.33282 288.33282 91830.696 91830.696 265.89554 265.89554 Loop time of 27.85 on 1 procs for 1000 steps with 4000 atoms Performance: 3.102 ns/day, 7.736 hours/ns, 35.907 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.577 | 27.577 | 27.577 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068608 | 0.068608 | 0.068608 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1834 | 0.1834 | 0.1834 | 0.0 | 0.66 Other | | 0.02103 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569638 ave 569638 max 569638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569638 Ave neighs/atom = 142.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.240443184114, Press = 2.80858412925619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 401000 -8961.3405 -8961.3405 -9110.383 -9110.383 288.33282 288.33282 91830.696 91830.696 265.89554 265.89554 402000 -8956.2142 -8956.2142 -9107.9077 -9107.9077 293.46122 293.46122 91892.487 91892.487 462.16825 462.16825 Loop time of 29.5421 on 1 procs for 1000 steps with 4000 atoms Performance: 2.925 ns/day, 8.206 hours/ns, 33.850 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.239 | 29.239 | 29.239 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048354 | 0.048354 | 0.048354 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23351 | 0.23351 | 0.23351 | 0.0 | 0.79 Other | | 0.02126 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569806 ave 569806 max 569806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569806 Ave neighs/atom = 142.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.23741542497, Press = 2.81063329512836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 402000 -8956.2142 -8956.2142 -9107.9077 -9107.9077 293.46122 293.46122 91892.487 91892.487 462.16825 462.16825 403000 -8957.5152 -8957.5152 -9109.2486 -9109.2486 293.53848 293.53848 91930.089 91930.089 -1714.2959 -1714.2959 Loop time of 31.3342 on 1 procs for 1000 steps with 4000 atoms Performance: 2.757 ns/day, 8.704 hours/ns, 31.914 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.002 | 31.002 | 31.002 | 0.0 | 98.94 Neigh | 0.038428 | 0.038428 | 0.038428 | 0.0 | 0.12 Comm | 0.048814 | 0.048814 | 0.048814 | 0.0 | 0.16 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.22382 | 0.22382 | 0.22382 | 0.0 | 0.71 Other | | 0.02082 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569950 ave 569950 max 569950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569950 Ave neighs/atom = 142.488 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.242321078873, Press = 2.79321663169889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 403000 -8957.5152 -8957.5152 -9109.2486 -9109.2486 293.53848 293.53848 91930.089 91930.089 -1714.2959 -1714.2959 404000 -8960.7561 -8960.7561 -9112.1263 -9112.1263 292.83589 292.83589 91840.265 91840.265 1507.8955 1507.8955 Loop time of 31.6504 on 1 procs for 1000 steps with 4000 atoms Performance: 2.730 ns/day, 8.792 hours/ns, 31.595 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.357 | 31.357 | 31.357 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053154 | 0.053154 | 0.053154 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20404 | 0.20404 | 0.20404 | 0.0 | 0.64 Other | | 0.0364 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569042 ave 569042 max 569042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569042 Ave neighs/atom = 142.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.242406615503, Press = 2.86232959792549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 404000 -8960.7561 -8960.7561 -9112.1263 -9112.1263 292.83589 292.83589 91840.265 91840.265 1507.8955 1507.8955 405000 -8959.1147 -8959.1147 -9112.6595 -9112.6595 297.04291 297.04291 91841.213 91841.213 988.42385 988.42385 Loop time of 36.514 on 1 procs for 1000 steps with 4000 atoms Performance: 2.366 ns/day, 10.143 hours/ns, 27.387 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.14 | 36.14 | 36.14 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068865 | 0.068865 | 0.068865 | 0.0 | 0.19 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.2636 | 0.2636 | 0.2636 | 0.0 | 0.72 Other | | 0.04118 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7214 ave 7214 max 7214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569714 ave 569714 max 569714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569714 Ave neighs/atom = 142.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.248121134513, Press = 2.80476064176795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 405000 -8959.1147 -8959.1147 -9112.6595 -9112.6595 297.04291 297.04291 91841.213 91841.213 988.42385 988.42385 406000 -8957.6782 -8957.6782 -9108.1897 -9108.1897 291.17463 291.17463 91927.405 91927.405 1119.2586 1119.2586 Loop time of 37.9194 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.533 hours/ns, 26.372 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.478 | 37.478 | 37.478 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088261 | 0.088261 | 0.088261 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31138 | 0.31138 | 0.31138 | 0.0 | 0.82 Other | | 0.04123 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569838 ave 569838 max 569838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569838 Ave neighs/atom = 142.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.249297209442, Press = 2.77586095637152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 406000 -8957.6782 -8957.6782 -9108.1897 -9108.1897 291.17463 291.17463 91927.405 91927.405 1119.2586 1119.2586 407000 -8960.0872 -8960.0872 -9111.4218 -9111.4218 292.76719 292.76719 91968.162 91968.162 -1218.9527 -1218.9527 Loop time of 34.9942 on 1 procs for 1000 steps with 4000 atoms Performance: 2.469 ns/day, 9.721 hours/ns, 28.576 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.659 | 34.659 | 34.659 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088686 | 0.088686 | 0.088686 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22548 | 0.22548 | 0.22548 | 0.0 | 0.64 Other | | 0.02111 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569080 ave 569080 max 569080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569080 Ave neighs/atom = 142.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.253434851898, Press = 2.78913782979199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 407000 -8960.0872 -8960.0872 -9111.4218 -9111.4218 292.76719 292.76719 91968.162 91968.162 -1218.9527 -1218.9527 408000 -8961.7625 -8961.7625 -9115.5706 -9115.5706 297.55222 297.55222 91994.691 91994.691 570.40751 570.40751 Loop time of 36.1846 on 1 procs for 1000 steps with 4000 atoms Performance: 2.388 ns/day, 10.051 hours/ns, 27.636 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.766 | 35.766 | 35.766 | 0.0 | 98.84 Neigh | 0.018827 | 0.018827 | 0.018827 | 0.0 | 0.05 Comm | 0.080288 | 0.080288 | 0.080288 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27805 | 0.27805 | 0.27805 | 0.0 | 0.77 Other | | 0.04129 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568756 ave 568756 max 568756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568756 Ave neighs/atom = 142.189 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.254375759388, Press = 2.7430030129447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 408000 -8961.7625 -8961.7625 -9115.5706 -9115.5706 297.55222 297.55222 91994.691 91994.691 570.40751 570.40751 409000 -8966.7617 -8966.7617 -9117.8881 -9117.8881 292.36412 292.36412 92127.191 92127.191 -3040.7384 -3040.7384 Loop time of 36.1463 on 1 procs for 1000 steps with 4000 atoms Performance: 2.390 ns/day, 10.041 hours/ns, 27.665 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.722 | 35.722 | 35.722 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08891 | 0.08891 | 0.08891 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29261 | 0.29261 | 0.29261 | 0.0 | 0.81 Other | | 0.04306 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568766 ave 568766 max 568766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568766 Ave neighs/atom = 142.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.258660586492, Press = 2.73739202928067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 409000 -8966.7617 -8966.7617 -9117.8881 -9117.8881 292.36412 292.36412 92127.191 92127.191 -3040.7384 -3040.7384 410000 -8963.8843 -8963.8843 -9115.6463 -9115.6463 293.59372 293.59372 92107.699 92107.699 -1150.7254 -1150.7254 Loop time of 39.7995 on 1 procs for 1000 steps with 4000 atoms Performance: 2.171 ns/day, 11.055 hours/ns, 25.126 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.314 | 39.314 | 39.314 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12945 | 0.12945 | 0.12945 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33508 | 0.33508 | 0.33508 | 0.0 | 0.84 Other | | 0.02118 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567830 ave 567830 max 567830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567830 Ave neighs/atom = 141.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.259309886779, Press = 2.78523985419279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 410000 -8963.8843 -8963.8843 -9115.6463 -9115.6463 293.59372 293.59372 92107.699 92107.699 -1150.7254 -1150.7254 411000 -8964.2638 -8964.2638 -9115.5439 -9115.5439 292.66145 292.66145 92130.53 92130.53 -52.137533 -52.137533 Loop time of 40.7054 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.307 hours/ns, 24.567 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.311 | 40.311 | 40.311 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088556 | 0.088556 | 0.088556 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24482 | 0.24482 | 0.24482 | 0.0 | 0.60 Other | | 0.06126 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568144 ave 568144 max 568144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568144 Ave neighs/atom = 142.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.257496179051, Press = 2.77018025817947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 411000 -8964.2638 -8964.2638 -9115.5439 -9115.5439 292.66145 292.66145 92130.53 92130.53 -52.137533 -52.137533 412000 -8967.0158 -8967.0158 -9119.0608 -9119.0608 294.14123 294.14123 92114.769 92114.769 1509.8447 1509.8447 Loop time of 42.0424 on 1 procs for 1000 steps with 4000 atoms Performance: 2.055 ns/day, 11.678 hours/ns, 23.785 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.602 | 41.602 | 41.602 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30815 | 0.30815 | 0.30815 | 0.0 | 0.73 Other | | 0.0224 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568270 ave 568270 max 568270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568270 Ave neighs/atom = 142.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.256568557414, Press = 2.75365563337636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 412000 -8967.0158 -8967.0158 -9119.0608 -9119.0608 294.14123 294.14123 92114.769 92114.769 1509.8447 1509.8447 413000 -8962.2218 -8962.2218 -9113.787 -9113.787 293.21329 293.21329 92139.44 92139.44 1377.8682 1377.8682 Loop time of 41.2365 on 1 procs for 1000 steps with 4000 atoms Performance: 2.095 ns/day, 11.455 hours/ns, 24.250 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.731 | 40.731 | 40.731 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31436 | 0.31436 | 0.31436 | 0.0 | 0.76 Other | | 0.08179 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568086 ave 568086 max 568086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568086 Ave neighs/atom = 142.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.260821790913, Press = 2.7133851956114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 413000 -8962.2218 -8962.2218 -9113.787 -9113.787 293.21329 293.21329 92139.44 92139.44 1377.8682 1377.8682 414000 -8966.6058 -8966.6058 -9118.111 -9118.111 293.09706 293.09706 92066.069 92066.069 2419.8055 2419.8055 Loop time of 38.1516 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.598 hours/ns, 26.211 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.655 | 37.655 | 37.655 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10952 | 0.10952 | 0.10952 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32602 | 0.32602 | 0.32602 | 0.0 | 0.85 Other | | 0.06145 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568054 ave 568054 max 568054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568054 Ave neighs/atom = 142.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.260810303009, Press = 2.77520810015447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 414000 -8966.6058 -8966.6058 -9118.111 -9118.111 293.09706 293.09706 92066.069 92066.069 2419.8055 2419.8055 415000 -8968.5049 -8968.5049 -9113.7236 -9113.7236 280.93555 280.93555 92234.937 92234.937 -186.55796 -186.55796 Loop time of 38.1402 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.594 hours/ns, 26.219 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.705 | 37.705 | 37.705 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089083 | 0.089083 | 0.089083 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32523 | 0.32523 | 0.32523 | 0.0 | 0.85 Other | | 0.0213 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568920 ave 568920 max 568920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568920 Ave neighs/atom = 142.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.260762603477, Press = 2.68716973385586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 415000 -8968.5049 -8968.5049 -9113.7236 -9113.7236 280.93555 280.93555 92234.937 92234.937 -186.55796 -186.55796 416000 -8961.834 -8961.834 -9118.0977 -9118.0977 302.30281 302.30281 92242.035 92242.035 -1591.1424 -1591.1424 Loop time of 35.0552 on 1 procs for 1000 steps with 4000 atoms Performance: 2.465 ns/day, 9.738 hours/ns, 28.526 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.654 | 34.654 | 34.654 | 0.0 | 98.86 Neigh | 0.019275 | 0.019275 | 0.019275 | 0.0 | 0.05 Comm | 0.12234 | 0.12234 | 0.12234 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21843 | 0.21843 | 0.21843 | 0.0 | 0.62 Other | | 0.04103 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567920 ave 567920 max 567920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567920 Ave neighs/atom = 141.98 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.26376002513, Press = 2.64349628863625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 416000 -8961.834 -8961.834 -9118.0977 -9118.0977 302.30281 302.30281 92242.035 92242.035 -1591.1424 -1591.1424 417000 -8968.9339 -8968.9339 -9119.7716 -9119.7716 291.80573 291.80573 92210.161 92210.161 -1569.3756 -1569.3756 Loop time of 36.2269 on 1 procs for 1000 steps with 4000 atoms Performance: 2.385 ns/day, 10.063 hours/ns, 27.604 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.842 | 35.842 | 35.842 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09905 | 0.09905 | 0.09905 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24494 | 0.24494 | 0.24494 | 0.0 | 0.68 Other | | 0.04114 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567188 ave 567188 max 567188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567188 Ave neighs/atom = 141.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.264748607227, Press = 2.70779348789308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 417000 -8968.9339 -8968.9339 -9119.7716 -9119.7716 291.80573 291.80573 92210.161 92210.161 -1569.3756 -1569.3756 418000 -8964.0355 -8964.0355 -9116.9025 -9116.9025 295.73153 295.73153 92225.967 92225.967 -1742.0409 -1742.0409 Loop time of 34.3185 on 1 procs for 1000 steps with 4000 atoms Performance: 2.518 ns/day, 9.533 hours/ns, 29.139 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.024 | 34.024 | 34.024 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068486 | 0.068486 | 0.068486 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20536 | 0.20536 | 0.20536 | 0.0 | 0.60 Other | | 0.02084 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567468 ave 567468 max 567468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567468 Ave neighs/atom = 141.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.267890952629, Press = 2.6300000885473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 418000 -8964.0355 -8964.0355 -9116.9025 -9116.9025 295.73153 295.73153 92225.967 92225.967 -1742.0409 -1742.0409 419000 -8968.1229 -8968.1229 -9120.9959 -9120.9959 295.74327 295.74327 92221.254 92221.254 993.12693 993.12693 Loop time of 35.9761 on 1 procs for 1000 steps with 4000 atoms Performance: 2.402 ns/day, 9.993 hours/ns, 27.796 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.63 | 35.63 | 35.63 | 0.0 | 99.04 Neigh | 0.019237 | 0.019237 | 0.019237 | 0.0 | 0.05 Comm | 0.099395 | 0.099395 | 0.099395 | 0.0 | 0.28 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.20606 | 0.20606 | 0.20606 | 0.0 | 0.57 Other | | 0.02128 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567558 ave 567558 max 567558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567558 Ave neighs/atom = 141.889 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.271823670861, Press = 2.64826697355167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 419000 -8968.1229 -8968.1229 -9120.9959 -9120.9959 295.74327 295.74327 92221.254 92221.254 993.12693 993.12693 420000 -8967.0636 -8967.0636 -9119.2191 -9119.2191 294.35525 294.35525 92287.437 92287.437 -4520.9874 -4520.9874 Loop time of 35.8307 on 1 procs for 1000 steps with 4000 atoms Performance: 2.411 ns/day, 9.953 hours/ns, 27.909 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.424 | 35.424 | 35.424 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099559 | 0.099559 | 0.099559 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28493 | 0.28493 | 0.28493 | 0.0 | 0.80 Other | | 0.0219 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567332 ave 567332 max 567332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567332 Ave neighs/atom = 141.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.271857107379, Press = 2.70055854175381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 420000 -8967.0636 -8967.0636 -9119.2191 -9119.2191 294.35525 294.35525 92287.437 92287.437 -4520.9874 -4520.9874 421000 -8973.7005 -8973.7005 -9125.8494 -9125.8494 294.34224 294.34224 92211.731 92211.731 1652.6421 1652.6421 Loop time of 34.2603 on 1 procs for 1000 steps with 4000 atoms Performance: 2.522 ns/day, 9.517 hours/ns, 29.188 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.866 | 33.866 | 33.866 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089107 | 0.089107 | 0.089107 | 0.0 | 0.26 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.28419 | 0.28419 | 0.28419 | 0.0 | 0.83 Other | | 0.02118 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567000 ave 567000 max 567000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567000 Ave neighs/atom = 141.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.269185343601, Press = 2.67979103256524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 421000 -8973.7005 -8973.7005 -9125.8494 -9125.8494 294.34224 294.34224 92211.731 92211.731 1652.6421 1652.6421 422000 -8965.6535 -8965.6535 -9121.2007 -9121.2007 300.91657 300.91657 92206.958 92206.958 147.54682 147.54682 Loop time of 34.5687 on 1 procs for 1000 steps with 4000 atoms Performance: 2.499 ns/day, 9.602 hours/ns, 28.928 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.151 | 34.151 | 34.151 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10915 | 0.10915 | 0.10915 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26684 | 0.26684 | 0.26684 | 0.0 | 0.77 Other | | 0.04122 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567738 ave 567738 max 567738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567738 Ave neighs/atom = 141.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266242056672, Press = 2.70360303544973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 422000 -8965.6535 -8965.6535 -9121.2007 -9121.2007 300.91657 300.91657 92206.958 92206.958 147.54682 147.54682 423000 -8971.4672 -8971.4672 -9120.328 -9120.328 287.98137 287.98137 92149.388 92149.388 1611.6003 1611.6003 Loop time of 38.6944 on 1 procs for 1000 steps with 4000 atoms Performance: 2.233 ns/day, 10.748 hours/ns, 25.844 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.361 | 38.361 | 38.361 | 0.0 | 99.14 Neigh | 0.038682 | 0.038682 | 0.038682 | 0.0 | 0.10 Comm | 0.048901 | 0.048901 | 0.048901 | 0.0 | 0.13 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.20438 | 0.20438 | 0.20438 | 0.0 | 0.53 Other | | 0.04103 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567336 ave 567336 max 567336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567336 Ave neighs/atom = 141.834 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.268786226206, Press = 2.60965123148807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 423000 -8971.4672 -8971.4672 -9120.328 -9120.328 287.98137 287.98137 92149.388 92149.388 1611.6003 1611.6003 424000 -8966.7865 -8966.7865 -9121.618 -9121.618 299.53202 299.53202 92170.361 92170.361 2539.7319 2539.7319 Loop time of 34.2964 on 1 procs for 1000 steps with 4000 atoms Performance: 2.519 ns/day, 9.527 hours/ns, 29.158 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.932 | 33.932 | 33.932 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088949 | 0.088949 | 0.088949 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23428 | 0.23428 | 0.23428 | 0.0 | 0.68 Other | | 0.04133 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567936 ave 567936 max 567936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567936 Ave neighs/atom = 141.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.271392517694, Press = 2.75971971475271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 424000 -8966.7865 -8966.7865 -9121.618 -9121.618 299.53202 299.53202 92170.361 92170.361 2539.7319 2539.7319 425000 -8974.0505 -8974.0505 -9126.7488 -9126.7488 295.40522 295.40522 92206.859 92206.859 3056.7884 3056.7884 Loop time of 35.6463 on 1 procs for 1000 steps with 4000 atoms Performance: 2.424 ns/day, 9.902 hours/ns, 28.053 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.293 | 35.293 | 35.293 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069103 | 0.069103 | 0.069103 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2433 | 0.2433 | 0.2433 | 0.0 | 0.68 Other | | 0.04117 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567766 ave 567766 max 567766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567766 Ave neighs/atom = 141.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.273108954245, Press = 2.69126754236324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 425000 -8974.0505 -8974.0505 -9126.7488 -9126.7488 295.40522 295.40522 92206.859 92206.859 3056.7884 3056.7884 426000 -8974.3411 -8974.3411 -9123.9408 -9123.9408 289.41085 289.41085 92245.634 92245.634 -2414.9828 -2414.9828 Loop time of 36.7068 on 1 procs for 1000 steps with 4000 atoms Performance: 2.354 ns/day, 10.196 hours/ns, 27.243 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.339 | 36.339 | 36.339 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12978 | 0.12978 | 0.12978 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21706 | 0.21706 | 0.21706 | 0.0 | 0.59 Other | | 0.02121 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567634 ave 567634 max 567634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567634 Ave neighs/atom = 141.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.27420299908, Press = 2.57548239008057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 426000 -8974.3411 -8974.3411 -9123.9408 -9123.9408 289.41085 289.41085 92245.634 92245.634 -2414.9828 -2414.9828 427000 -8971.5921 -8971.5921 -9124.5252 -9124.5252 295.85945 295.85945 92311.172 92311.172 648.31905 648.31905 Loop time of 36.5978 on 1 procs for 1000 steps with 4000 atoms Performance: 2.361 ns/day, 10.166 hours/ns, 27.324 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.263 | 36.263 | 36.263 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089117 | 0.089117 | 0.089117 | 0.0 | 0.24 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.22455 | 0.22455 | 0.22455 | 0.0 | 0.61 Other | | 0.02133 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567072 ave 567072 max 567072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567072 Ave neighs/atom = 141.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.273457357186, Press = 2.61442402993011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 427000 -8971.5921 -8971.5921 -9124.5252 -9124.5252 295.85945 295.85945 92311.172 92311.172 648.31905 648.31905 428000 -8981.3933 -8981.3933 -9128.4422 -9128.4422 284.4761 284.4761 92319.61 92319.61 -1532.6347 -1532.6347 Loop time of 35.0019 on 1 procs for 1000 steps with 4000 atoms Performance: 2.468 ns/day, 9.723 hours/ns, 28.570 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.605 | 34.605 | 34.605 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088816 | 0.088816 | 0.088816 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28587 | 0.28587 | 0.28587 | 0.0 | 0.82 Other | | 0.02169 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567082 ave 567082 max 567082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567082 Ave neighs/atom = 141.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.268339181485, Press = 2.55932121047069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 428000 -8981.3933 -8981.3933 -9128.4422 -9128.4422 284.4761 284.4761 92319.61 92319.61 -1532.6347 -1532.6347 429000 -8970.6248 -8970.6248 -9122.5519 -9122.5519 293.91333 293.91333 92250.343 92250.343 2785.5608 2785.5608 Loop time of 34.93 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.703 hours/ns, 28.629 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.555 | 34.555 | 34.555 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089048 | 0.089048 | 0.089048 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26468 | 0.26468 | 0.26468 | 0.0 | 0.76 Other | | 0.02168 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566644 ave 566644 max 566644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566644 Ave neighs/atom = 141.661 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266579281855, Press = 2.63989795421099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 429000 -8970.6248 -8970.6248 -9122.5519 -9122.5519 293.91333 293.91333 92250.343 92250.343 2785.5608 2785.5608 430000 -8974.0172 -8974.0172 -9125.0582 -9125.0582 292.19899 292.19899 92377.381 92377.381 -989.45414 -989.45414 Loop time of 34.5096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.504 ns/day, 9.586 hours/ns, 28.977 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.094 | 34.094 | 34.094 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088987 | 0.088987 | 0.088987 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26528 | 0.26528 | 0.26528 | 0.0 | 0.77 Other | | 0.06141 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567466 ave 567466 max 567466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567466 Ave neighs/atom = 141.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266620191916, Press = 2.6219017765964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 430000 -8974.0172 -8974.0172 -9125.0582 -9125.0582 292.19899 292.19899 92377.381 92377.381 -989.45414 -989.45414 431000 -8971.7359 -8971.7359 -9123.008 -9123.008 292.6462 292.6462 92310.289 92310.289 -2269.1099 -2269.1099 Loop time of 35.0806 on 1 procs for 1000 steps with 4000 atoms Performance: 2.463 ns/day, 9.745 hours/ns, 28.506 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.746 | 34.746 | 34.746 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04869 | 0.04869 | 0.04869 | 0.0 | 0.14 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.22439 | 0.22439 | 0.22439 | 0.0 | 0.64 Other | | 0.06146 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566716 ave 566716 max 566716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566716 Ave neighs/atom = 141.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.263061677676, Press = 2.57501879376177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 431000 -8971.7359 -8971.7359 -9123.008 -9123.008 292.6462 292.6462 92310.289 92310.289 -2269.1099 -2269.1099 432000 -8972.1634 -8972.1634 -9121.5182 -9121.5182 288.93698 288.93698 92310.539 92310.539 3884.7253 3884.7253 Loop time of 32.7345 on 1 procs for 1000 steps with 4000 atoms Performance: 2.639 ns/day, 9.093 hours/ns, 30.549 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.389 | 32.389 | 32.389 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048889 | 0.048889 | 0.048889 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25565 | 0.25565 | 0.25565 | 0.0 | 0.78 Other | | 0.04129 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566902 ave 566902 max 566902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566902 Ave neighs/atom = 141.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.265505989228, Press = 2.60098924065288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 432000 -8972.1634 -8972.1634 -9121.5182 -9121.5182 288.93698 288.93698 92310.539 92310.539 3884.7253 3884.7253 433000 -8971.7188 -8971.7188 -9123.4978 -9123.4978 293.62675 293.62675 92331.537 92331.537 -441.92775 -441.92775 Loop time of 39.0848 on 1 procs for 1000 steps with 4000 atoms Performance: 2.211 ns/day, 10.857 hours/ns, 25.585 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.705 | 38.705 | 38.705 | 0.0 | 99.03 Neigh | 0.039444 | 0.039444 | 0.039444 | 0.0 | 0.10 Comm | 0.048774 | 0.048774 | 0.048774 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25021 | 0.25021 | 0.25021 | 0.0 | 0.64 Other | | 0.04118 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566164 ave 566164 max 566164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566164 Ave neighs/atom = 141.541 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266906446991, Press = 2.61804613538025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 433000 -8971.7188 -8971.7188 -9123.4978 -9123.4978 293.62675 293.62675 92331.537 92331.537 -441.92775 -441.92775 434000 -8975.7082 -8975.7082 -9127.684 -9127.684 294.00738 294.00738 92397.072 92397.072 -786.86133 -786.86133 Loop time of 35.2672 on 1 procs for 1000 steps with 4000 atoms Performance: 2.450 ns/day, 9.796 hours/ns, 28.355 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.906 | 34.906 | 34.906 | 0.0 | 98.98 Neigh | 0.038837 | 0.038837 | 0.038837 | 0.0 | 0.11 Comm | 0.069842 | 0.069842 | 0.069842 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21081 | 0.21081 | 0.21081 | 0.0 | 0.60 Other | | 0.04131 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566160 ave 566160 max 566160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566160 Ave neighs/atom = 141.54 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.271494810984, Press = 2.64800092201162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 434000 -8975.7082 -8975.7082 -9127.684 -9127.684 294.00738 294.00738 92397.072 92397.072 -786.86133 -786.86133 435000 -8970.846 -8970.846 -9125.2311 -9125.2311 298.6684 298.6684 92349.792 92349.792 3985.3045 3985.3045 Loop time of 37.1285 on 1 procs for 1000 steps with 4000 atoms Performance: 2.327 ns/day, 10.313 hours/ns, 26.933 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.675 | 36.675 | 36.675 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068816 | 0.068816 | 0.068816 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36376 | 0.36376 | 0.36376 | 0.0 | 0.98 Other | | 0.02104 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566656 ave 566656 max 566656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566656 Ave neighs/atom = 141.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.272238264236, Press = 2.54971098888564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 435000 -8970.846 -8970.846 -9125.2311 -9125.2311 298.6684 298.6684 92349.792 92349.792 3985.3045 3985.3045 436000 -8974.539 -8974.539 -9126.7332 -9126.7332 294.43005 294.43005 92477.874 92477.874 -3919.8382 -3919.8382 Loop time of 35.5249 on 1 procs for 1000 steps with 4000 atoms Performance: 2.432 ns/day, 9.868 hours/ns, 28.149 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.171 | 35.171 | 35.171 | 0.0 | 99.00 Neigh | 0.035557 | 0.035557 | 0.035557 | 0.0 | 0.10 Comm | 0.083163 | 0.083163 | 0.083163 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.21373 | 0.21373 | 0.21373 | 0.0 | 0.60 Other | | 0.02114 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566522 ave 566522 max 566522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566522 Ave neighs/atom = 141.631 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.278170032553, Press = 2.50360463663349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 436000 -8974.539 -8974.539 -9126.7332 -9126.7332 294.43005 294.43005 92477.874 92477.874 -3919.8382 -3919.8382 437000 -8982.0802 -8982.0802 -9131.5955 -9131.5955 289.2474 289.2474 92423.39 92423.39 1542.2401 1542.2401 Loop time of 42.5608 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.822 hours/ns, 23.496 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.949 | 41.949 | 41.949 | 0.0 | 98.56 Neigh | 0.037685 | 0.037685 | 0.037685 | 0.0 | 0.09 Comm | 0.12922 | 0.12922 | 0.12922 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38432 | 0.38432 | 0.38432 | 0.0 | 0.90 Other | | 0.06098 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565918 ave 565918 max 565918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565918 Ave neighs/atom = 141.48 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.275720309453, Press = 2.55071041058295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 437000 -8982.0802 -8982.0802 -9131.5955 -9131.5955 289.2474 289.2474 92423.39 92423.39 1542.2401 1542.2401 438000 -8977.1574 -8977.1574 -9129.3112 -9129.3112 294.35173 294.35173 92459.391 92459.391 2566.537 2566.537 Loop time of 44.2765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.299 hours/ns, 22.585 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.662 | 43.662 | 43.662 | 0.0 | 98.61 Neigh | 0.038378 | 0.038378 | 0.038378 | 0.0 | 0.09 Comm | 0.068935 | 0.068935 | 0.068935 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46414 | 0.46414 | 0.46414 | 0.0 | 1.05 Other | | 0.04349 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565848 ave 565848 max 565848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565848 Ave neighs/atom = 141.462 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.278868839989, Press = 2.5745408813211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 438000 -8977.1574 -8977.1574 -9129.3112 -9129.3112 294.35173 294.35173 92459.391 92459.391 2566.537 2566.537 439000 -8984.0591 -8984.0591 -9134.5071 -9134.5071 291.05184 291.05184 92560.225 92560.225 1935.0414 1935.0414 Loop time of 44.3106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.309 hours/ns, 22.568 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.807 | 43.807 | 43.807 | 0.0 | 98.86 Neigh | 0.038898 | 0.038898 | 0.038898 | 0.0 | 0.09 Comm | 0.088795 | 0.088795 | 0.088795 | 0.0 | 0.20 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.31476 | 0.31476 | 0.31476 | 0.0 | 0.71 Other | | 0.06113 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7193 ave 7193 max 7193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565732 ave 565732 max 565732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565732 Ave neighs/atom = 141.433 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.28071540898, Press = 2.59017551490193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 439000 -8984.0591 -8984.0591 -9134.5071 -9134.5071 291.05184 291.05184 92560.225 92560.225 1935.0414 1935.0414 440000 -8980.0022 -8980.0022 -9133.356 -9133.356 296.67335 296.67335 92563.168 92563.168 330.59142 330.59142 Loop time of 38.9329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.219 ns/day, 10.815 hours/ns, 25.685 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.557 | 38.557 | 38.557 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10915 | 0.10915 | 0.10915 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24515 | 0.24515 | 0.24515 | 0.0 | 0.63 Other | | 0.0211 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565802 ave 565802 max 565802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565802 Ave neighs/atom = 141.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.279576495221, Press = 2.60578075728084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 440000 -8980.0022 -8980.0022 -9133.356 -9133.356 296.67335 296.67335 92563.168 92563.168 330.59142 330.59142 441000 -8981.3775 -8981.3775 -9131.7491 -9131.7491 290.90407 290.90407 92599.048 92599.048 743.67067 743.67067 Loop time of 38.0603 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.572 hours/ns, 26.274 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.588 | 37.588 | 37.588 | 0.0 | 98.76 Neigh | 0.018243 | 0.018243 | 0.018243 | 0.0 | 0.05 Comm | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.34 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.30445 | 0.30445 | 0.30445 | 0.0 | 0.80 Other | | 0.02094 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565698 ave 565698 max 565698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565698 Ave neighs/atom = 141.424 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.278590592124, Press = 2.59673985506442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 441000 -8981.3775 -8981.3775 -9131.7491 -9131.7491 290.90407 290.90407 92599.048 92599.048 743.67067 743.67067 442000 -8973.8048 -8973.8048 -9129.1434 -9129.1434 300.51291 300.51291 92567.612 92567.612 1655.785 1655.785 Loop time of 35.6906 on 1 procs for 1000 steps with 4000 atoms Performance: 2.421 ns/day, 9.914 hours/ns, 28.019 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.178 | 35.178 | 35.178 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068505 | 0.068505 | 0.068505 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40271 | 0.40271 | 0.40271 | 0.0 | 1.13 Other | | 0.04094 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565148 ave 565148 max 565148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565148 Ave neighs/atom = 141.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.28248599905, Press = 2.54951677067657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 442000 -8973.8048 -8973.8048 -9129.1434 -9129.1434 300.51291 300.51291 92567.612 92567.612 1655.785 1655.785 443000 -8980.9424 -8980.9424 -9132.6659 -9132.6659 293.51942 293.51942 92613.634 92613.634 -158.93367 -158.93367 Loop time of 32.607 on 1 procs for 1000 steps with 4000 atoms Performance: 2.650 ns/day, 9.058 hours/ns, 30.668 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.293 | 32.293 | 32.293 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088786 | 0.088786 | 0.088786 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20368 | 0.20368 | 0.20368 | 0.0 | 0.62 Other | | 0.02121 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565478 ave 565478 max 565478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565478 Ave neighs/atom = 141.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.284966982831, Press = 2.52237914225861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 443000 -8980.9424 -8980.9424 -9132.6659 -9132.6659 293.51942 293.51942 92613.634 92613.634 -158.93367 -158.93367 444000 -8980.1536 -8980.1536 -9131.8483 -9131.8483 293.46372 293.46372 92630.765 92630.765 1188.7614 1188.7614 Loop time of 32.4068 on 1 procs for 1000 steps with 4000 atoms Performance: 2.666 ns/day, 9.002 hours/ns, 30.858 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.055 | 32.055 | 32.055 | 0.0 | 98.91 Neigh | 0.018878 | 0.018878 | 0.018878 | 0.0 | 0.06 Comm | 0.068914 | 0.068914 | 0.068914 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24318 | 0.24318 | 0.24318 | 0.0 | 0.75 Other | | 0.02101 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565498 ave 565498 max 565498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565498 Ave neighs/atom = 141.375 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.283355911195, Press = 2.5104205859794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 444000 -8980.1536 -8980.1536 -9131.8483 -9131.8483 293.46372 293.46372 92630.765 92630.765 1188.7614 1188.7614 445000 -8978.131 -8978.131 -9132.1577 -9132.1577 297.97501 297.97501 92615.044 92615.044 -833.16457 -833.16457 Loop time of 31.986 on 1 procs for 1000 steps with 4000 atoms Performance: 2.701 ns/day, 8.885 hours/ns, 31.264 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.654 | 31.654 | 31.654 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066387 | 0.066387 | 0.066387 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22421 | 0.22421 | 0.22421 | 0.0 | 0.70 Other | | 0.04109 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565076 ave 565076 max 565076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565076 Ave neighs/atom = 141.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.287111172558, Press = 2.5036161343908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 445000 -8978.131 -8978.131 -9132.1577 -9132.1577 297.97501 297.97501 92615.044 92615.044 -833.16457 -833.16457 446000 -8983.1957 -8983.1957 -9132.5799 -9132.5799 288.99378 288.99378 92654.752 92654.752 156.27807 156.27807 Loop time of 31.4225 on 1 procs for 1000 steps with 4000 atoms Performance: 2.750 ns/day, 8.728 hours/ns, 31.824 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.073 | 31.073 | 31.073 | 0.0 | 98.89 Neigh | 0.016004 | 0.016004 | 0.016004 | 0.0 | 0.05 Comm | 0.089032 | 0.089032 | 0.089032 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22373 | 0.22373 | 0.22373 | 0.0 | 0.71 Other | | 0.02088 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7193 ave 7193 max 7193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565216 ave 565216 max 565216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565216 Ave neighs/atom = 141.304 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.291435371692, Press = 2.51580629450936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 446000 -8983.1957 -8983.1957 -9132.5799 -9132.5799 288.99378 288.99378 92654.752 92654.752 156.27807 156.27807 447000 -8982.4789 -8982.4789 -9133.473 -9133.473 292.10832 292.10832 92613.798 92613.798 1892.1185 1892.1185 Loop time of 32.6307 on 1 procs for 1000 steps with 4000 atoms Performance: 2.648 ns/day, 9.064 hours/ns, 30.646 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.297 | 32.297 | 32.297 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068677 | 0.068677 | 0.068677 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24363 | 0.24363 | 0.24363 | 0.0 | 0.75 Other | | 0.02109 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565096 ave 565096 max 565096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565096 Ave neighs/atom = 141.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.291836768951, Press = 2.5825697704816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 447000 -8982.4789 -8982.4789 -9133.473 -9133.473 292.10832 292.10832 92613.798 92613.798 1892.1185 1892.1185 448000 -8981.9285 -8981.9285 -9132.0055 -9132.0055 290.33408 290.33408 92544.377 92544.377 1184.2403 1184.2403 Loop time of 33.4219 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.284 hours/ns, 29.920 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.088 | 33.088 | 33.088 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10925 | 0.10925 | 0.10925 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2034 | 0.2034 | 0.2034 | 0.0 | 0.61 Other | | 0.02108 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7193 ave 7193 max 7193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565360 ave 565360 max 565360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565360 Ave neighs/atom = 141.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.289891214746, Press = 2.46413429395767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 448000 -8981.9285 -8981.9285 -9132.0055 -9132.0055 290.33408 290.33408 92544.377 92544.377 1184.2403 1184.2403 449000 -8978.9776 -8978.9776 -9132.8801 -9132.8801 297.73485 297.73485 92560.286 92560.286 -159.63475 -159.63475 Loop time of 29.809 on 1 procs for 1000 steps with 4000 atoms Performance: 2.898 ns/day, 8.280 hours/ns, 33.547 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.515 | 29.515 | 29.515 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069057 | 0.069057 | 0.069057 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20354 | 0.20354 | 0.20354 | 0.0 | 0.68 Other | | 0.02097 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565604 ave 565604 max 565604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565604 Ave neighs/atom = 141.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.292632455733, Press = 2.44887961071799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 449000 -8978.9776 -8978.9776 -9132.8801 -9132.8801 297.73485 297.73485 92560.286 92560.286 -159.63475 -159.63475 450000 -8979.2262 -8979.2262 -9131.0554 -9131.0554 293.72398 293.72398 92632.854 92632.854 827.87979 827.87979 Loop time of 30.554 on 1 procs for 1000 steps with 4000 atoms Performance: 2.828 ns/day, 8.487 hours/ns, 32.729 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.28 | 30.28 | 30.28 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088725 | 0.088725 | 0.088725 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16376 | 0.16376 | 0.16376 | 0.0 | 0.54 Other | | 0.02101 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565504 ave 565504 max 565504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565504 Ave neighs/atom = 141.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.291727941047, Press = 2.49547420159701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 450000 -8979.2262 -8979.2262 -9131.0554 -9131.0554 293.72398 293.72398 92632.854 92632.854 827.87979 827.87979 451000 -8982.7997 -8982.7997 -9135.4376 -9135.4376 295.28835 295.28835 92567.214 92567.214 -1349.2859 -1349.2859 Loop time of 29.8113 on 1 procs for 1000 steps with 4000 atoms Performance: 2.898 ns/day, 8.281 hours/ns, 33.544 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.494 | 29.494 | 29.494 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050256 | 0.050256 | 0.050256 | 0.0 | 0.17 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.22534 | 0.22534 | 0.22534 | 0.0 | 0.76 Other | | 0.04124 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565082 ave 565082 max 565082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565082 Ave neighs/atom = 141.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.291814154758, Press = 2.46661701530495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 451000 -8982.7997 -8982.7997 -9135.4376 -9135.4376 295.28835 295.28835 92567.214 92567.214 -1349.2859 -1349.2859 452000 -8981.4392 -8981.4392 -9131.9031 -9131.9031 291.08251 291.08251 92591.549 92591.549 -447.10206 -447.10206 Loop time of 36.4528 on 1 procs for 1000 steps with 4000 atoms Performance: 2.370 ns/day, 10.126 hours/ns, 27.433 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36 | 36 | 36 | 0.0 | 98.76 Neigh | 0.019437 | 0.019437 | 0.019437 | 0.0 | 0.05 Comm | 0.068446 | 0.068446 | 0.068446 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34404 | 0.34404 | 0.34404 | 0.0 | 0.94 Other | | 0.02071 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564624 ave 564624 max 564624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564624 Ave neighs/atom = 141.156 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.295221603085, Press = 2.42075420291367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 452000 -8981.4392 -8981.4392 -9131.9031 -9131.9031 291.08251 291.08251 92591.549 92591.549 -447.10206 -447.10206 453000 -8979.7457 -8979.7457 -9134.0986 -9134.0986 298.60622 298.60622 92626.447 92626.447 -1021.2579 -1021.2579 Loop time of 36.0165 on 1 procs for 1000 steps with 4000 atoms Performance: 2.399 ns/day, 10.005 hours/ns, 27.765 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.726 | 35.726 | 35.726 | 0.0 | 99.19 Neigh | 0.017431 | 0.017431 | 0.017431 | 0.0 | 0.05 Comm | 0.068817 | 0.068817 | 0.068817 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18308 | 0.18308 | 0.18308 | 0.0 | 0.51 Other | | 0.02075 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565234 ave 565234 max 565234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565234 Ave neighs/atom = 141.309 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.295341216803, Press = 2.41365633956916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 453000 -8979.7457 -8979.7457 -9134.0986 -9134.0986 298.60622 298.60622 92626.447 92626.447 -1021.2579 -1021.2579 454000 -8984.1814 -8984.1814 -9134.6976 -9134.6976 291.18378 291.18378 92685.223 92685.223 -1849.4333 -1849.4333 Loop time of 35.0489 on 1 procs for 1000 steps with 4000 atoms Performance: 2.465 ns/day, 9.736 hours/ns, 28.532 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.618 | 34.618 | 34.618 | 0.0 | 98.77 Neigh | 0.039139 | 0.039139 | 0.039139 | 0.0 | 0.11 Comm | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.42 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22193 | 0.22193 | 0.22193 | 0.0 | 0.63 Other | | 0.02065 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564854 ave 564854 max 564854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564854 Ave neighs/atom = 141.214 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.296125884436, Press = 2.44680386113223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 454000 -8984.1814 -8984.1814 -9134.6976 -9134.6976 291.18378 291.18378 92685.223 92685.223 -1849.4333 -1849.4333 455000 -8976.7702 -8976.7702 -9132.1486 -9132.1486 300.59009 300.59009 92715.7 92715.7 1236.2054 1236.2054 Loop time of 34.3839 on 1 procs for 1000 steps with 4000 atoms Performance: 2.513 ns/day, 9.551 hours/ns, 29.083 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.99 | 33.99 | 33.99 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088867 | 0.088867 | 0.088867 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24392 | 0.24392 | 0.24392 | 0.0 | 0.71 Other | | 0.06104 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564768 ave 564768 max 564768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564768 Ave neighs/atom = 141.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.297305200979, Press = 2.47320075400961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 455000 -8976.7702 -8976.7702 -9132.1486 -9132.1486 300.59009 300.59009 92715.7 92715.7 1236.2054 1236.2054 456000 -8985.1868 -8985.1868 -9135.9792 -9135.9792 291.71811 291.71811 92700.389 92700.389 -1527.2356 -1527.2356 Loop time of 37.9652 on 1 procs for 1000 steps with 4000 atoms Performance: 2.276 ns/day, 10.546 hours/ns, 26.340 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.51 | 37.51 | 37.51 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088942 | 0.088942 | 0.088942 | 0.0 | 0.23 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.34501 | 0.34501 | 0.34501 | 0.0 | 0.91 Other | | 0.02107 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564582 ave 564582 max 564582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564582 Ave neighs/atom = 141.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.300392341023, Press = 2.38894264926096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 456000 -8985.1868 -8985.1868 -9135.9792 -9135.9792 291.71811 291.71811 92700.389 92700.389 -1527.2356 -1527.2356 457000 -8981.9703 -8981.9703 -9136.8969 -9136.8969 299.71603 299.71603 92605.271 92605.271 1925.6584 1925.6584 Loop time of 36.2046 on 1 procs for 1000 steps with 4000 atoms Performance: 2.386 ns/day, 10.057 hours/ns, 27.621 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.741 | 35.741 | 35.741 | 0.0 | 98.72 Neigh | 0.07931 | 0.07931 | 0.07931 | 0.0 | 0.22 Comm | 0.10914 | 0.10914 | 0.10914 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25433 | 0.25433 | 0.25433 | 0.0 | 0.70 Other | | 0.02107 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564752 ave 564752 max 564752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564752 Ave neighs/atom = 141.188 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.301008351335, Press = 2.42257475946732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 457000 -8981.9703 -8981.9703 -9136.8969 -9136.8969 299.71603 299.71603 92605.271 92605.271 1925.6584 1925.6584 458000 -8982.0068 -8982.0068 -9134.8557 -9134.8557 295.69666 295.69666 92654.459 92654.459 892.05954 892.05954 Loop time of 35.4294 on 1 procs for 1000 steps with 4000 atoms Performance: 2.439 ns/day, 9.842 hours/ns, 28.225 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.006 | 35.006 | 35.006 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088423 | 0.088423 | 0.088423 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30362 | 0.30362 | 0.30362 | 0.0 | 0.86 Other | | 0.03142 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565186 ave 565186 max 565186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565186 Ave neighs/atom = 141.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.302196759926, Press = 2.52786842851317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 458000 -8982.0068 -8982.0068 -9134.8557 -9134.8557 295.69666 295.69666 92654.459 92654.459 892.05954 892.05954 459000 -8988.2345 -8988.2345 -9138.791 -9138.791 291.26169 291.26169 92735.11 92735.11 -979.98887 -979.98887 Loop time of 35.9051 on 1 procs for 1000 steps with 4000 atoms Performance: 2.406 ns/day, 9.974 hours/ns, 27.851 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.506 | 35.506 | 35.506 | 0.0 | 98.89 Neigh | 0.077029 | 0.077029 | 0.077029 | 0.0 | 0.21 Comm | 0.05846 | 0.05846 | 0.05846 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24314 | 0.24314 | 0.24314 | 0.0 | 0.68 Other | | 0.02056 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565004 ave 565004 max 565004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565004 Ave neighs/atom = 141.251 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.305826672846, Press = 2.43730833233582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 459000 -8988.2345 -8988.2345 -9138.791 -9138.791 291.26169 291.26169 92735.11 92735.11 -979.98887 -979.98887 460000 -8986.1227 -8986.1227 -9138.4113 -9138.4113 294.61255 294.61255 92727.059 92727.059 -288.97118 -288.97118 Loop time of 36.8889 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.247 hours/ns, 27.108 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.426 | 36.426 | 36.426 | 0.0 | 98.74 Neigh | 0.078627 | 0.078627 | 0.078627 | 0.0 | 0.21 Comm | 0.068996 | 0.068996 | 0.068996 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29453 | 0.29453 | 0.29453 | 0.0 | 0.80 Other | | 0.02097 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564334 ave 564334 max 564334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564334 Ave neighs/atom = 141.083 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.30643957416, Press = 2.44288819467652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 460000 -8986.1227 -8986.1227 -9138.4113 -9138.4113 294.61255 294.61255 92727.059 92727.059 -288.97118 -288.97118 461000 -8989.5796 -8989.5796 -9140.5332 -9140.5332 292.02997 292.02997 92763.868 92763.868 -364.03935 -364.03935 Loop time of 36.9569 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.266 hours/ns, 27.059 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.635 | 36.635 | 36.635 | 0.0 | 99.13 Neigh | 0.018146 | 0.018146 | 0.018146 | 0.0 | 0.05 Comm | 0.048562 | 0.048562 | 0.048562 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23425 | 0.23425 | 0.23425 | 0.0 | 0.63 Other | | 0.02073 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564738 ave 564738 max 564738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564738 Ave neighs/atom = 141.185 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.305229408336, Press = 2.41386121257257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 461000 -8989.5796 -8989.5796 -9140.5332 -9140.5332 292.02997 292.02997 92763.868 92763.868 -364.03935 -364.03935 462000 -8985.6864 -8985.6864 -9139.3866 -9139.3866 297.34347 297.34347 92683.089 92683.089 5032.3054 5032.3054 Loop time of 34.2725 on 1 procs for 1000 steps with 4000 atoms Performance: 2.521 ns/day, 9.520 hours/ns, 29.178 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.879 | 33.879 | 33.879 | 0.0 | 98.85 Neigh | 0.03933 | 0.03933 | 0.03933 | 0.0 | 0.11 Comm | 0.089126 | 0.089126 | 0.089126 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20413 | 0.20413 | 0.20413 | 0.0 | 0.60 Other | | 0.06119 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564352 ave 564352 max 564352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564352 Ave neighs/atom = 141.088 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.308557237801, Press = 2.47638647527382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 462000 -8985.6864 -8985.6864 -9139.3866 -9139.3866 297.34347 297.34347 92683.089 92683.089 5032.3054 5032.3054 463000 -8992.6495 -8992.6495 -9145.3445 -9145.3445 295.39889 295.39889 92691.507 92691.507 -2048.4982 -2048.4982 Loop time of 33.033 on 1 procs for 1000 steps with 4000 atoms Performance: 2.616 ns/day, 9.176 hours/ns, 30.273 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.704 | 32.704 | 32.704 | 0.0 | 99.00 Neigh | 0.03454 | 0.03454 | 0.03454 | 0.0 | 0.10 Comm | 0.049451 | 0.049451 | 0.049451 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22405 | 0.22405 | 0.22405 | 0.0 | 0.68 Other | | 0.02091 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565174 ave 565174 max 565174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565174 Ave neighs/atom = 141.293 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.308548065662, Press = 2.39198667097454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 463000 -8992.6495 -8992.6495 -9145.3445 -9145.3445 295.39889 295.39889 92691.507 92691.507 -2048.4982 -2048.4982 464000 -8993.509 -8993.509 -9141.2197 -9141.2197 285.75644 285.75644 92709.85 92709.85 -267.28521 -267.28521 Loop time of 32.6148 on 1 procs for 1000 steps with 4000 atoms Performance: 2.649 ns/day, 9.060 hours/ns, 30.661 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.179 | 32.179 | 32.179 | 0.0 | 98.66 Neigh | 0.016723 | 0.016723 | 0.016723 | 0.0 | 0.05 Comm | 0.098778 | 0.098778 | 0.098778 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27928 | 0.27928 | 0.27928 | 0.0 | 0.86 Other | | 0.0409 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564756 ave 564756 max 564756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564756 Ave neighs/atom = 141.189 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.310111250398, Press = 2.4817634912634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 464000 -8993.509 -8993.509 -9141.2197 -9141.2197 285.75644 285.75644 92709.85 92709.85 -267.28521 -267.28521 465000 -8984.9685 -8984.9685 -9139.9985 -9139.9985 299.91609 299.91609 92703.974 92703.974 360.4029 360.4029 Loop time of 30.2917 on 1 procs for 1000 steps with 4000 atoms Performance: 2.852 ns/day, 8.414 hours/ns, 33.012 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.02 | 30.02 | 30.02 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048569 | 0.048569 | 0.048569 | 0.0 | 0.16 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.20229 | 0.20229 | 0.20229 | 0.0 | 0.67 Other | | 0.02089 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564398 ave 564398 max 564398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564398 Ave neighs/atom = 141.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.311587708056, Press = 2.42658472598567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 465000 -8984.9685 -8984.9685 -9139.9985 -9139.9985 299.91609 299.91609 92703.974 92703.974 360.4029 360.4029 466000 -8990.3321 -8990.3321 -9142.9497 -9142.9497 295.24925 295.24925 92737.733 92737.733 -2318.6462 -2318.6462 Loop time of 25.8365 on 1 procs for 1000 steps with 4000 atoms Performance: 3.344 ns/day, 7.177 hours/ns, 38.705 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.561 | 25.561 | 25.561 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069482 | 0.069482 | 0.069482 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18487 | 0.18487 | 0.18487 | 0.0 | 0.72 Other | | 0.02109 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564796 ave 564796 max 564796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564796 Ave neighs/atom = 141.199 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.312804090809, Press = 2.38039303121044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 466000 -8990.3321 -8990.3321 -9142.9497 -9142.9497 295.24925 295.24925 92737.733 92737.733 -2318.6462 -2318.6462 467000 -8992.5322 -8992.5322 -9144.0655 -9144.0655 293.15161 293.15161 92736.52 92736.52 -508.07635 -508.07635 Loop time of 37.4407 on 1 procs for 1000 steps with 4000 atoms Performance: 2.308 ns/day, 10.400 hours/ns, 26.709 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.107 | 37.107 | 37.107 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068234 | 0.068234 | 0.068234 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24461 | 0.24461 | 0.24461 | 0.0 | 0.65 Other | | 0.0209 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564644 ave 564644 max 564644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564644 Ave neighs/atom = 141.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.312753446067, Press = 2.4183252540647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 467000 -8992.5322 -8992.5322 -9144.0655 -9144.0655 293.15161 293.15161 92736.52 92736.52 -508.07635 -508.07635 468000 -8982.324 -8982.324 -9136.7523 -9136.7523 298.75204 298.75204 92727.174 92727.174 1163.4379 1163.4379 Loop time of 32.625 on 1 procs for 1000 steps with 4000 atoms Performance: 2.648 ns/day, 9.063 hours/ns, 30.651 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.31 | 32.31 | 32.31 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049831 | 0.049831 | 0.049831 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22416 | 0.22416 | 0.22416 | 0.0 | 0.69 Other | | 0.04106 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564564 ave 564564 max 564564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564564 Ave neighs/atom = 141.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.314731838963, Press = 2.47415957832589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 468000 -8982.324 -8982.324 -9136.7523 -9136.7523 298.75204 298.75204 92727.174 92727.174 1163.4379 1163.4379 469000 -8992.8556 -8992.8556 -9143.162 -9143.162 290.77786 290.77786 92707.506 92707.506 3524.2082 3524.2082 Loop time of 41.7279 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.591 hours/ns, 23.965 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.296 | 41.296 | 41.296 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1284 | 0.1284 | 0.1284 | 0.0 | 0.31 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28275 | 0.28275 | 0.28275 | 0.0 | 0.68 Other | | 0.02053 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564472 ave 564472 max 564472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564472 Ave neighs/atom = 141.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.317333352816, Press = 2.39770744244563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 469000 -8992.8556 -8992.8556 -9143.162 -9143.162 290.77786 290.77786 92707.506 92707.506 3524.2082 3524.2082 470000 -8994.1648 -8994.1648 -9144.7085 -9144.7085 291.23701 291.23701 92618.296 92618.296 268.62323 268.62323 Loop time of 43.4612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.988 ns/day, 12.073 hours/ns, 23.009 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.969 | 42.969 | 42.969 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088219 | 0.088219 | 0.088219 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32311 | 0.32311 | 0.32311 | 0.0 | 0.74 Other | | 0.08075 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564840 ave 564840 max 564840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564840 Ave neighs/atom = 141.21 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.315718082107, Press = 2.40066345441224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 470000 -8994.1648 -8994.1648 -9144.7085 -9144.7085 291.23701 291.23701 92618.296 92618.296 268.62323 268.62323 471000 -8993.1615 -8993.1615 -9144.6193 -9144.6193 293.00551 293.00551 92700.934 92700.934 93.424939 93.424939 Loop time of 43.1041 on 1 procs for 1000 steps with 4000 atoms Performance: 2.004 ns/day, 11.973 hours/ns, 23.200 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.656 | 42.656 | 42.656 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30245 | 0.30245 | 0.30245 | 0.0 | 0.70 Other | | 0.04073 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565252 ave 565252 max 565252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565252 Ave neighs/atom = 141.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.315062005833, Press = 2.41024369602658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 471000 -8993.1615 -8993.1615 -9144.6193 -9144.6193 293.00551 293.00551 92700.934 92700.934 93.424939 93.424939 472000 -8989.1989 -8989.1989 -9140.4526 -9140.4526 292.61051 292.61051 92649.521 92649.521 -811.79006 -811.79006 Loop time of 43.4445 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.068 hours/ns, 23.018 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.927 | 42.927 | 42.927 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14794 | 0.14794 | 0.14794 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34863 | 0.34863 | 0.34863 | 0.0 | 0.80 Other | | 0.02074 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7208 ave 7208 max 7208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564776 ave 564776 max 564776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564776 Ave neighs/atom = 141.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.31116135124, Press = 2.32672456208471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 472000 -8989.1989 -8989.1989 -9140.4526 -9140.4526 292.61051 292.61051 92649.521 92649.521 -811.79006 -811.79006 473000 -8992.5926 -8992.5926 -9144.2203 -9144.2203 293.33401 293.33401 92728.187 92728.187 563.75727 563.75727 Loop time of 42.7759 on 1 procs for 1000 steps with 4000 atoms Performance: 2.020 ns/day, 11.882 hours/ns, 23.378 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.167 | 42.167 | 42.167 | 0.0 | 98.58 Neigh | 0.018077 | 0.018077 | 0.018077 | 0.0 | 0.04 Comm | 0.10775 | 0.10775 | 0.10775 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4224 | 0.4224 | 0.4224 | 0.0 | 0.99 Other | | 0.06053 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565164 ave 565164 max 565164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565164 Ave neighs/atom = 141.291 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.308979157903, Press = 2.30283781756895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 473000 -8992.5926 -8992.5926 -9144.2203 -9144.2203 293.33401 293.33401 92728.187 92728.187 563.75727 563.75727 474000 -8990.5642 -8990.5642 -9140.0353 -9140.0353 289.16186 289.16186 92604.634 92604.634 1454.585 1454.585 Loop time of 41.5917 on 1 procs for 1000 steps with 4000 atoms Performance: 2.077 ns/day, 11.553 hours/ns, 24.043 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.161 | 41.161 | 41.161 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10776 | 0.10776 | 0.10776 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28188 | 0.28188 | 0.28188 | 0.0 | 0.68 Other | | 0.04076 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564662 ave 564662 max 564662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564662 Ave neighs/atom = 141.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.308793949536, Press = 2.3475738175618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 474000 -8990.5642 -8990.5642 -9140.0353 -9140.0353 289.16186 289.16186 92604.634 92604.634 1454.585 1454.585 475000 -8991.8275 -8991.8275 -9145.3247 -9145.3247 296.95061 296.95061 92726.078 92726.078 -3321.0412 -3321.0412 Loop time of 39.184 on 1 procs for 1000 steps with 4000 atoms Performance: 2.205 ns/day, 10.884 hours/ns, 25.521 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.843 | 38.843 | 38.843 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047554 | 0.047554 | 0.047554 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27231 | 0.27231 | 0.27231 | 0.0 | 0.69 Other | | 0.02131 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565464 ave 565464 max 565464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565464 Ave neighs/atom = 141.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.309937832833, Press = 2.37903796977393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 475000 -8991.8275 -8991.8275 -9145.3247 -9145.3247 296.95061 296.95061 92726.078 92726.078 -3321.0412 -3321.0412 476000 -8991.5872 -8991.5872 -9140.6505 -9140.6505 288.37292 288.37292 92659.642 92659.642 -818.27109 -818.27109 Loop time of 42.045 on 1 procs for 1000 steps with 4000 atoms Performance: 2.055 ns/day, 11.679 hours/ns, 23.784 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.579 | 41.579 | 41.579 | 0.0 | 98.89 Neigh | 0.058691 | 0.058691 | 0.058691 | 0.0 | 0.14 Comm | 0.084986 | 0.084986 | 0.084986 | 0.0 | 0.20 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.28609 | 0.28609 | 0.28609 | 0.0 | 0.68 Other | | 0.03653 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565078 ave 565078 max 565078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565078 Ave neighs/atom = 141.269 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.310806615575, Press = 2.3425470985257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 476000 -8991.5872 -8991.5872 -9140.6505 -9140.6505 288.37292 288.37292 92659.642 92659.642 -818.27109 -818.27109 477000 -8992.3061 -8992.3061 -9144.0583 -9144.0583 293.57488 293.57488 92643.727 92643.727 88.677647 88.677647 Loop time of 46.4621 on 1 procs for 1000 steps with 4000 atoms Performance: 1.860 ns/day, 12.906 hours/ns, 21.523 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.882 | 45.882 | 45.882 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16881 | 0.16881 | 0.16881 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33037 | 0.33037 | 0.33037 | 0.0 | 0.71 Other | | 0.08051 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565056 ave 565056 max 565056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565056 Ave neighs/atom = 141.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.310015163707, Press = 2.34138502333207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 477000 -8992.3061 -8992.3061 -9144.0583 -9144.0583 293.57488 293.57488 92643.727 92643.727 88.677647 88.677647 478000 -8997.8342 -8997.8342 -9147.0858 -9147.0858 288.73748 288.73748 92631.536 92631.536 -535.31107 -535.31107 Loop time of 42.8848 on 1 procs for 1000 steps with 4000 atoms Performance: 2.015 ns/day, 11.912 hours/ns, 23.318 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.296 | 42.296 | 42.296 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087003 | 0.087003 | 0.087003 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42076 | 0.42076 | 0.42076 | 0.0 | 0.98 Other | | 0.08075 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565130 ave 565130 max 565130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565130 Ave neighs/atom = 141.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.308491973821, Press = 2.33915825617838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 478000 -8997.8342 -8997.8342 -9147.0858 -9147.0858 288.73748 288.73748 92631.536 92631.536 -535.31107 -535.31107 479000 -8991.4042 -8991.4042 -9144.9262 -9144.9262 296.99878 296.99878 92622.837 92622.837 -1347.1371 -1347.1371 Loop time of 42.6249 on 1 procs for 1000 steps with 4000 atoms Performance: 2.027 ns/day, 11.840 hours/ns, 23.460 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.048 | 42.048 | 42.048 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1671 | 0.1671 | 0.1671 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34945 | 0.34945 | 0.34945 | 0.0 | 0.82 Other | | 0.0604 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565280 ave 565280 max 565280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565280 Ave neighs/atom = 141.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.304296611343, Press = 2.28417501847514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 479000 -8991.4042 -8991.4042 -9144.9262 -9144.9262 296.99878 296.99878 92622.837 92622.837 -1347.1371 -1347.1371 480000 -8994.4252 -8994.4252 -9143.3508 -9143.3508 288.10666 288.10666 92635.941 92635.941 -330.75846 -330.75846 Loop time of 43.0979 on 1 procs for 1000 steps with 4000 atoms Performance: 2.005 ns/day, 11.972 hours/ns, 23.203 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.648 | 42.648 | 42.648 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087487 | 0.087487 | 0.087487 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34199 | 0.34199 | 0.34199 | 0.0 | 0.79 Other | | 0.02061 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7201 ave 7201 max 7201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565362 ave 565362 max 565362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565362 Ave neighs/atom = 141.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.30368562504, Press = 2.27743302331061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 480000 -8994.4252 -8994.4252 -9143.3508 -9143.3508 288.10666 288.10666 92635.941 92635.941 -330.75846 -330.75846 481000 -8992.5678 -8992.5678 -9145.7506 -9145.7506 296.34256 296.34256 92665.024 92665.024 1163.7911 1163.7911 Loop time of 48.944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.765 ns/day, 13.596 hours/ns, 20.432 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.502 | 48.502 | 48.502 | 0.0 | 99.10 Neigh | 0.036739 | 0.036739 | 0.036739 | 0.0 | 0.08 Comm | 0.086447 | 0.086447 | 0.086447 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29872 | 0.29872 | 0.29872 | 0.0 | 0.61 Other | | 0.02017 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564988 ave 564988 max 564988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564988 Ave neighs/atom = 141.247 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.30115860627, Press = 2.38147743459105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 481000 -8992.5678 -8992.5678 -9145.7506 -9145.7506 296.34256 296.34256 92665.024 92665.024 1163.7911 1163.7911 482000 -8994.0244 -8994.0244 -9146.0547 -9146.0547 294.11297 294.11297 92690.51 92690.51 -1728.6683 -1728.6683 Loop time of 49.5218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.745 ns/day, 13.756 hours/ns, 20.193 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.027 | 49.027 | 49.027 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057817 | 0.057817 | 0.057817 | 0.0 | 0.12 Output | 0.006367 | 0.006367 | 0.006367 | 0.0 | 0.01 Modify | 0.41059 | 0.41059 | 0.41059 | 0.0 | 0.83 Other | | 0.02044 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565114 ave 565114 max 565114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565114 Ave neighs/atom = 141.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.300307107399, Press = 2.34731059218354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 482000 -8994.0244 -8994.0244 -9146.0547 -9146.0547 294.11297 294.11297 92690.51 92690.51 -1728.6683 -1728.6683 483000 -8996.9446 -8996.9446 -9146.7695 -9146.7695 289.84642 289.84642 92764.874 92764.874 -2034.521 -2034.521 Loop time of 49.6902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.803 hours/ns, 20.125 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.162 | 49.162 | 49.162 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13776 | 0.13776 | 0.13776 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36963 | 0.36963 | 0.36963 | 0.0 | 0.74 Other | | 0.02042 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564988 ave 564988 max 564988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564988 Ave neighs/atom = 141.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.302324467018, Press = 2.24848838167408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 483000 -8996.9446 -8996.9446 -9146.7695 -9146.7695 289.84642 289.84642 92764.874 92764.874 -2034.521 -2034.521 484000 -8991.1322 -8991.1322 -9145.5768 -9145.5768 298.78351 298.78351 92726.857 92726.857 -548.11602 -548.11602 Loop time of 48.5383 on 1 procs for 1000 steps with 4000 atoms Performance: 1.780 ns/day, 13.483 hours/ns, 20.602 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.122 | 48.122 | 48.122 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.147 | 0.147 | 0.147 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24925 | 0.24925 | 0.24925 | 0.0 | 0.51 Other | | 0.02016 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564370 ave 564370 max 564370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564370 Ave neighs/atom = 141.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.302726574017, Press = 2.2683701804143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 484000 -8991.1322 -8991.1322 -9145.5768 -9145.5768 298.78351 298.78351 92726.857 92726.857 -548.11602 -548.11602 485000 -8995.4691 -8995.4691 -9146.402 -9146.402 291.98986 291.98986 92712.06 92712.06 -809.26497 -809.26497 Loop time of 49.8194 on 1 procs for 1000 steps with 4000 atoms Performance: 1.734 ns/day, 13.839 hours/ns, 20.072 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.212 | 49.212 | 49.212 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13896 | 0.13896 | 0.13896 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42886 | 0.42886 | 0.42886 | 0.0 | 0.86 Other | | 0.04008 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564756 ave 564756 max 564756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564756 Ave neighs/atom = 141.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.302133350684, Press = 2.28774409133338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 485000 -8995.4691 -8995.4691 -9146.402 -9146.402 291.98986 291.98986 92712.06 92712.06 -809.26497 -809.26497 486000 -8997.6752 -8997.6752 -9148.4302 -9148.4302 291.64567 291.64567 92705.95 92705.95 2270.1554 2270.1554 Loop time of 46.2875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.867 ns/day, 12.858 hours/ns, 21.604 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.802 | 45.802 | 45.802 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066311 | 0.066311 | 0.066311 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37936 | 0.37936 | 0.37936 | 0.0 | 0.82 Other | | 0.0402 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564758 ave 564758 max 564758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564758 Ave neighs/atom = 141.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.303455126453, Press = 2.28645747137124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 486000 -8997.6752 -8997.6752 -9148.4302 -9148.4302 291.64567 291.64567 92705.95 92705.95 2270.1554 2270.1554 487000 -8992.7817 -8992.7817 -9144.4819 -9144.4819 293.47429 293.47429 92815.671 92815.671 724.535 724.535 Loop time of 44.7095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.932 ns/day, 12.419 hours/ns, 22.367 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.124 | 44.124 | 44.124 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16383 | 0.16383 | 0.16383 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40153 | 0.40153 | 0.40153 | 0.0 | 0.90 Other | | 0.02037 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565150 ave 565150 max 565150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565150 Ave neighs/atom = 141.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.299967197135, Press = 2.34841433083585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 487000 -8992.7817 -8992.7817 -9144.4819 -9144.4819 293.47429 293.47429 92815.671 92815.671 724.535 724.535 488000 -8994.0464 -8994.0464 -9145.1462 -9145.1462 292.31262 292.31262 92705.143 92705.143 -442.42254 -442.42254 Loop time of 45.2588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.572 hours/ns, 22.095 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.831 | 44.831 | 44.831 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066564 | 0.066564 | 0.066564 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34073 | 0.34073 | 0.34073 | 0.0 | 0.75 Other | | 0.02043 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564078 ave 564078 max 564078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564078 Ave neighs/atom = 141.019 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.298020526275, Press = 2.29130828567785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 488000 -8994.0464 -8994.0464 -9145.1462 -9145.1462 292.31262 292.31262 92705.143 92705.143 -442.42254 -442.42254 489000 -8988.9272 -8988.9272 -9145.2935 -9145.2935 302.50124 302.50124 92705.16 92705.16 -928.23265 -928.23265 Loop time of 43.595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.982 ns/day, 12.110 hours/ns, 22.938 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.007 | 43.007 | 43.007 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12703 | 0.12703 | 0.12703 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4203 | 0.4203 | 0.4203 | 0.0 | 0.96 Other | | 0.04031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564670 ave 564670 max 564670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564670 Ave neighs/atom = 141.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.29814398692, Press = 2.29212847844881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 489000 -8988.9272 -8988.9272 -9145.2935 -9145.2935 302.50124 302.50124 92705.16 92705.16 -928.23265 -928.23265 490000 -8996.6028 -8996.6028 -9150.2438 -9150.2438 297.2289 297.2289 92801.888 92801.888 68.546877 68.546877 Loop time of 41.2203 on 1 procs for 1000 steps with 4000 atoms Performance: 2.096 ns/day, 11.450 hours/ns, 24.260 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.772 | 40.772 | 40.772 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067383 | 0.067383 | 0.067383 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32053 | 0.32053 | 0.32053 | 0.0 | 0.78 Other | | 0.06032 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564902 ave 564902 max 564902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564902 Ave neighs/atom = 141.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.303166089013, Press = 2.26239388289321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 490000 -8996.6028 -8996.6028 -9150.2438 -9150.2438 297.2289 297.2289 92801.888 92801.888 68.546877 68.546877 491000 -9001.3175 -9001.3175 -9148.9445 -9148.9445 285.59438 285.59438 92656.514 92656.514 2534.1023 2534.1023 Loop time of 41.811 on 1 procs for 1000 steps with 4000 atoms Performance: 2.066 ns/day, 11.614 hours/ns, 23.917 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.329 | 41.329 | 41.329 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14025 | 0.14025 | 0.14025 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32095 | 0.32095 | 0.32095 | 0.0 | 0.77 Other | | 0.02043 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564342 ave 564342 max 564342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564342 Ave neighs/atom = 141.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.302406243727, Press = 2.31545325702044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 491000 -9001.3175 -9001.3175 -9148.9445 -9148.9445 285.59438 285.59438 92656.514 92656.514 2534.1023 2534.1023 492000 -8996.2927 -8996.2927 -9148.3749 -9148.3749 294.21334 294.21334 92729.091 92729.091 800.98375 800.98375 Loop time of 39.1149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.209 ns/day, 10.865 hours/ns, 25.566 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.726 | 38.726 | 38.726 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10389 | 0.10389 | 0.10389 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26511 | 0.26511 | 0.26511 | 0.0 | 0.68 Other | | 0.02032 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565228 ave 565228 max 565228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565228 Ave neighs/atom = 141.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.301292472456, Press = 2.28339519782536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 492000 -8996.2927 -8996.2927 -9148.3749 -9148.3749 294.21334 294.21334 92729.091 92729.091 800.98375 800.98375 493000 -8995.8161 -8995.8161 -9148.6672 -9148.6672 295.70082 295.70082 92732.177 92732.177 67.194 67.194 Loop time of 38.14 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.594 hours/ns, 26.219 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.713 | 37.713 | 37.713 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14696 | 0.14696 | 0.14696 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23949 | 0.23949 | 0.23949 | 0.0 | 0.63 Other | | 0.04031 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564720 ave 564720 max 564720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564720 Ave neighs/atom = 141.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.29748379503, Press = 2.28392217587505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 493000 -8995.8161 -8995.8161 -9148.6672 -9148.6672 295.70082 295.70082 92732.177 92732.177 67.194 67.194 494000 -8996.4854 -8996.4854 -9146.7874 -9146.7874 290.76933 290.76933 92792.777 92792.777 -2453.6134 -2453.6134 Loop time of 38.0551 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.571 hours/ns, 26.278 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.574 | 37.574 | 37.574 | 0.0 | 98.73 Neigh | 0.073161 | 0.073161 | 0.073161 | 0.0 | 0.19 Comm | 0.047153 | 0.047153 | 0.047153 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32099 | 0.32099 | 0.32099 | 0.0 | 0.84 Other | | 0.04009 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564448 ave 564448 max 564448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564448 Ave neighs/atom = 141.112 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.29544821868, Press = 2.21849462612779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 494000 -8996.4854 -8996.4854 -9146.7874 -9146.7874 290.76933 290.76933 92792.777 92792.777 -2453.6134 -2453.6134 495000 -8997.2696 -8997.2696 -9149.5054 -9149.5054 294.51062 294.51062 92812.948 92812.948 -2963.9451 -2963.9451 Loop time of 35.501 on 1 procs for 1000 steps with 4000 atoms Performance: 2.434 ns/day, 9.861 hours/ns, 28.168 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.122 | 35.122 | 35.122 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067596 | 0.067596 | 0.067596 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29078 | 0.29078 | 0.29078 | 0.0 | 0.82 Other | | 0.02038 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564468 ave 564468 max 564468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564468 Ave neighs/atom = 141.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.295092597085, Press = 2.23467757495797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 495000 -8997.2696 -8997.2696 -9149.5054 -9149.5054 294.51062 294.51062 92812.948 92812.948 -2963.9451 -2963.9451 496000 -8993.8994 -8993.8994 -9148.8518 -9148.8518 299.76587 299.76587 92783.634 92783.634 682.30571 682.30571 Loop time of 31.3085 on 1 procs for 1000 steps with 4000 atoms Performance: 2.760 ns/day, 8.697 hours/ns, 31.940 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.961 | 30.961 | 30.961 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087223 | 0.087223 | 0.087223 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.23963 | 0.23963 | 0.23963 | 0.0 | 0.77 Other | | 0.02076 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7203 ave 7203 max 7203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563850 ave 563850 max 563850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563850 Ave neighs/atom = 140.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.295547047216, Press = 2.25364194469472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 496000 -8993.8994 -8993.8994 -9148.8518 -9148.8518 299.76587 299.76587 92783.634 92783.634 682.30571 682.30571 497000 -8996.442 -8996.442 -9146.2983 -9146.2983 289.90712 289.90712 92748.949 92748.949 -1003.242 -1003.242 Loop time of 30.1304 on 1 procs for 1000 steps with 4000 atoms Performance: 2.868 ns/day, 8.370 hours/ns, 33.189 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.843 | 29.843 | 29.843 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066936 | 0.066936 | 0.066936 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.19983 | 0.19983 | 0.19983 | 0.0 | 0.66 Other | | 0.02036 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564096 ave 564096 max 564096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564096 Ave neighs/atom = 141.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.298936282976, Press = 2.22182015061453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 497000 -8996.442 -8996.442 -9146.2983 -9146.2983 289.90712 289.90712 92748.949 92748.949 -1003.242 -1003.242 498000 -9000.199 -9000.199 -9149.5414 -9149.5414 288.91303 288.91303 92716.317 92716.317 3259.0036 3259.0036 Loop time of 31.2255 on 1 procs for 1000 steps with 4000 atoms Performance: 2.767 ns/day, 8.674 hours/ns, 32.025 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.807 | 30.807 | 30.807 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11706 | 0.11706 | 0.11706 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28126 | 0.28126 | 0.28126 | 0.0 | 0.90 Other | | 0.02049 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564532 ave 564532 max 564532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564532 Ave neighs/atom = 141.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.297997028875, Press = 2.25308358015563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 498000 -9000.199 -9000.199 -9149.5414 -9149.5414 288.91303 288.91303 92716.317 92716.317 3259.0036 3259.0036 499000 -8992.3945 -8992.3945 -9144.106 -9144.106 293.49623 293.49623 92807.844 92807.844 -1823.9939 -1823.9939 Loop time of 32.5255 on 1 procs for 1000 steps with 4000 atoms Performance: 2.656 ns/day, 9.035 hours/ns, 30.745 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.175 | 32.175 | 32.175 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10783 | 0.10783 | 0.10783 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22155 | 0.22155 | 0.22155 | 0.0 | 0.68 Other | | 0.02063 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564684 ave 564684 max 564684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564684 Ave neighs/atom = 141.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.299859787026, Press = 2.20450532024943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 499000 -8992.3945 -8992.3945 -9144.106 -9144.106 293.49623 293.49623 92807.844 92807.844 -1823.9939 -1823.9939 500000 -8998.2823 -8998.2823 -9150.0494 -9150.0494 293.60374 293.60374 92732.965 92732.965 519.98663 519.98663 Loop time of 31.0522 on 1 procs for 1000 steps with 4000 atoms Performance: 2.782 ns/day, 8.626 hours/ns, 32.204 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.663 | 30.663 | 30.663 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087572 | 0.087572 | 0.087572 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24051 | 0.24051 | 0.24051 | 0.0 | 0.77 Other | | 0.06066 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563928 ave 563928 max 563928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563928 Ave neighs/atom = 140.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.303264871343, Press = 2.19143929433566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 500000 -8998.2823 -8998.2823 -9150.0494 -9150.0494 293.60374 293.60374 92732.965 92732.965 519.98663 519.98663 501000 -8990.0887 -8990.0887 -9142.1907 -9142.1907 294.25165 294.25165 92766.537 92766.537 -565.41064 -565.41064 Loop time of 30.9617 on 1 procs for 1000 steps with 4000 atoms Performance: 2.791 ns/day, 8.600 hours/ns, 32.298 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.653 | 30.653 | 30.653 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047631 | 0.047631 | 0.047631 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20078 | 0.20078 | 0.20078 | 0.0 | 0.65 Other | | 0.06064 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564504 ave 564504 max 564504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564504 Ave neighs/atom = 141.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.304344151524, Press = 2.25161007944356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 501000 -8990.0887 -8990.0887 -9142.1907 -9142.1907 294.25165 294.25165 92766.537 92766.537 -565.41064 -565.41064 502000 -8997.9695 -8997.9695 -9148.3721 -9148.3721 290.96396 290.96396 92783.434 92783.434 2117.8068 2117.8068 Loop time of 28.1284 on 1 procs for 1000 steps with 4000 atoms Performance: 3.072 ns/day, 7.813 hours/ns, 35.551 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.839 | 27.839 | 27.839 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048126 | 0.048126 | 0.048126 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22066 | 0.22066 | 0.22066 | 0.0 | 0.78 Other | | 0.02057 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564166 ave 564166 max 564166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564166 Ave neighs/atom = 141.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.306916964795, Press = 2.23808666534343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 502000 -8997.9695 -8997.9695 -9148.3721 -9148.3721 290.96396 290.96396 92783.434 92783.434 2117.8068 2117.8068 503000 -8990.7878 -8990.7878 -9146.465 -9146.465 301.16809 301.16809 92728.052 92728.052 2144.7408 2144.7408 Loop time of 28.4426 on 1 procs for 1000 steps with 4000 atoms Performance: 3.038 ns/day, 7.901 hours/ns, 35.159 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.151 | 28.151 | 28.151 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068292 | 0.068292 | 0.068292 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.202 | 0.202 | 0.202 | 0.0 | 0.71 Other | | 0.02084 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564384 ave 564384 max 564384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564384 Ave neighs/atom = 141.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.310312987629, Press = 2.14598282309015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 503000 -8990.7878 -8990.7878 -9146.465 -9146.465 301.16809 301.16809 92728.052 92728.052 2144.7408 2144.7408 504000 -8999.3805 -8999.3805 -9150.1165 -9150.1165 291.60912 291.60912 92808.491 92808.491 -1656.6375 -1656.6375 Loop time of 28.8771 on 1 procs for 1000 steps with 4000 atoms Performance: 2.992 ns/day, 8.021 hours/ns, 34.630 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.588 | 28.588 | 28.588 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047385 | 0.047385 | 0.047385 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22091 | 0.22091 | 0.22091 | 0.0 | 0.76 Other | | 0.02061 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564800 ave 564800 max 564800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564800 Ave neighs/atom = 141.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.311759951747, Press = 2.21320567115272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 504000 -8999.3805 -8999.3805 -9150.1165 -9150.1165 291.60912 291.60912 92808.491 92808.491 -1656.6375 -1656.6375 505000 -8998.4181 -8998.4181 -9149.1136 -9149.1136 291.53068 291.53068 92820.997 92820.997 1759.0948 1759.0948 Loop time of 32.5116 on 1 procs for 1000 steps with 4000 atoms Performance: 2.658 ns/day, 9.031 hours/ns, 30.758 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.092 | 32.092 | 32.092 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10573 | 0.10573 | 0.10573 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27288 | 0.27288 | 0.27288 | 0.0 | 0.84 Other | | 0.0406 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563920 ave 563920 max 563920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563920 Ave neighs/atom = 140.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.31091445416, Press = 2.23398317729261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 505000 -8998.4181 -8998.4181 -9149.1136 -9149.1136 291.53068 291.53068 92820.997 92820.997 1759.0948 1759.0948 506000 -8996.2273 -8996.2273 -9147.3176 -9147.3176 292.29441 292.29441 92796.803 92796.803 595.7788 595.7788 Loop time of 37.3683 on 1 procs for 1000 steps with 4000 atoms Performance: 2.312 ns/day, 10.380 hours/ns, 26.761 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.959 | 36.959 | 36.959 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047372 | 0.047372 | 0.047372 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31159 | 0.31159 | 0.31159 | 0.0 | 0.83 Other | | 0.05058 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564160 ave 564160 max 564160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564160 Ave neighs/atom = 141.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.307207546618, Press = 2.20966221342903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 506000 -8996.2273 -8996.2273 -9147.3176 -9147.3176 292.29441 292.29441 92796.803 92796.803 595.7788 595.7788 507000 -8999.4395 -8999.4395 -9150.7597 -9150.7597 292.73919 292.73919 92744.765 92744.765 2519.2057 2519.2057 Loop time of 33.9891 on 1 procs for 1000 steps with 4000 atoms Performance: 2.542 ns/day, 9.441 hours/ns, 29.421 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.595 | 33.595 | 33.595 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12789 | 0.12789 | 0.12789 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20515 | 0.20515 | 0.20515 | 0.0 | 0.60 Other | | 0.06125 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563852 ave 563852 max 563852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563852 Ave neighs/atom = 140.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.30520054047, Press = 2.20495932867601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 507000 -8999.4395 -8999.4395 -9150.7597 -9150.7597 292.73919 292.73919 92744.765 92744.765 2519.2057 2519.2057 508000 -8995.6388 -8995.6388 -9147.5363 -9147.5363 293.856 293.856 92848.272 92848.272 -1223.7957 -1223.7957 Loop time of 36.0092 on 1 procs for 1000 steps with 4000 atoms Performance: 2.399 ns/day, 10.003 hours/ns, 27.771 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.638 | 35.638 | 35.638 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06807 | 0.06807 | 0.06807 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28266 | 0.28266 | 0.28266 | 0.0 | 0.78 Other | | 0.0209 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564192 ave 564192 max 564192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564192 Ave neighs/atom = 141.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.300955311512, Press = 2.21169297679797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 508000 -8995.6388 -8995.6388 -9147.5363 -9147.5363 293.856 293.856 92848.272 92848.272 -1223.7957 -1223.7957 509000 -8998.1835 -8998.1835 -9148.5514 -9148.5514 290.89704 290.89704 92817.558 92817.558 -549.24874 -549.24874 Loop time of 35.5641 on 1 procs for 1000 steps with 4000 atoms Performance: 2.429 ns/day, 9.879 hours/ns, 28.118 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.138 | 35.138 | 35.138 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067482 | 0.067482 | 0.067482 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33782 | 0.33782 | 0.33782 | 0.0 | 0.95 Other | | 0.02087 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563900 ave 563900 max 563900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563900 Ave neighs/atom = 140.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.302464106188, Press = 2.14687044881522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 509000 -8998.1835 -8998.1835 -9148.5514 -9148.5514 290.89704 290.89704 92817.558 92817.558 -549.24874 -549.24874 510000 -8994.5207 -8994.5207 -9147.0007 -9147.0007 294.98287 294.98287 92786.872 92786.872 -807.44962 -807.44962 Loop time of 35.1096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.461 ns/day, 9.753 hours/ns, 28.482 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.779 | 34.779 | 34.779 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088057 | 0.088057 | 0.088057 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22229 | 0.22229 | 0.22229 | 0.0 | 0.63 Other | | 0.02065 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7203 ave 7203 max 7203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564046 ave 564046 max 564046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564046 Ave neighs/atom = 141.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.302250223742, Press = 2.16336062737147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 510000 -8994.5207 -8994.5207 -9147.0007 -9147.0007 294.98287 294.98287 92786.872 92786.872 -807.44962 -807.44962 511000 -8996.651 -8996.651 -9148.5011 -9148.5011 293.76423 293.76423 92830.924 92830.924 -935.46616 -935.46616 Loop time of 32.1035 on 1 procs for 1000 steps with 4000 atoms Performance: 2.691 ns/day, 8.918 hours/ns, 31.149 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.833 | 31.833 | 31.833 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047931 | 0.047931 | 0.047931 | 0.0 | 0.15 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.20215 | 0.20215 | 0.20215 | 0.0 | 0.63 Other | | 0.02058 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564016 ave 564016 max 564016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564016 Ave neighs/atom = 141.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.303015944495, Press = 2.17117054379045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 511000 -8996.651 -8996.651 -9148.5011 -9148.5011 293.76423 293.76423 92830.924 92830.924 -935.46616 -935.46616 512000 -9000.211 -9000.211 -9152.1152 -9152.1152 293.86888 293.86888 92826.422 92826.422 1034.2729 1034.2729 Loop time of 34.7287 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.647 hours/ns, 28.795 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.408 | 34.408 | 34.408 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11774 | 0.11774 | 0.11774 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1825 | 0.1825 | 0.1825 | 0.0 | 0.53 Other | | 0.02074 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563920 ave 563920 max 563920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563920 Ave neighs/atom = 140.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.304359638543, Press = 2.18613469059963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 512000 -9000.211 -9000.211 -9152.1152 -9152.1152 293.86888 293.86888 92826.422 92826.422 1034.2729 1034.2729 513000 -8993.1178 -8993.1178 -9145.0259 -9145.0259 293.8766 293.8766 92760.165 92760.165 1141.7422 1141.7422 Loop time of 33.5969 on 1 procs for 1000 steps with 4000 atoms Performance: 2.572 ns/day, 9.332 hours/ns, 29.765 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.265 | 33.265 | 33.265 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068022 | 0.068022 | 0.068022 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22265 | 0.22265 | 0.22265 | 0.0 | 0.66 Other | | 0.04086 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564016 ave 564016 max 564016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564016 Ave neighs/atom = 141.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.306359215362, Press = 2.21323966619998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 513000 -8993.1178 -8993.1178 -9145.0259 -9145.0259 293.8766 293.8766 92760.165 92760.165 1141.7422 1141.7422 514000 -8999.9495 -8999.9495 -9149.2216 -9149.2216 288.77693 288.77693 92843.577 92843.577 1063.0623 1063.0623 Loop time of 37.3236 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.368 hours/ns, 26.793 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.973 | 36.973 | 36.973 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047582 | 0.047582 | 0.047582 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28245 | 0.28245 | 0.28245 | 0.0 | 0.76 Other | | 0.02081 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564562 ave 564562 max 564562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564562 Ave neighs/atom = 141.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.307323643431, Press = 2.21037669404015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 514000 -8999.9495 -8999.9495 -9149.2216 -9149.2216 288.77693 288.77693 92843.577 92843.577 1063.0623 1063.0623 515000 -8996.3031 -8996.3031 -9148.7353 -9148.7353 294.8904 294.8904 92876.623 92876.623 -1626.2367 -1626.2367 Loop time of 39.5516 on 1 procs for 1000 steps with 4000 atoms Performance: 2.184 ns/day, 10.987 hours/ns, 25.283 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.08 | 39.08 | 39.08 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10765 | 0.10765 | 0.10765 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32291 | 0.32291 | 0.32291 | 0.0 | 0.82 Other | | 0.04078 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564002 ave 564002 max 564002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564002 Ave neighs/atom = 141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.305096561543, Press = 2.1400455999594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 515000 -8996.3031 -8996.3031 -9148.7353 -9148.7353 294.8904 294.8904 92876.623 92876.623 -1626.2367 -1626.2367 516000 -8998.2332 -8998.2332 -9149.4909 -9149.4909 292.6184 292.6184 92862.704 92862.704 -898.77564 -898.77564 Loop time of 38.1597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.264 ns/day, 10.600 hours/ns, 26.206 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.81 | 37.81 | 37.81 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087388 | 0.087388 | 0.087388 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24215 | 0.24215 | 0.24215 | 0.0 | 0.63 Other | | 0.02047 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563392 ave 563392 max 563392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563392 Ave neighs/atom = 140.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.305535486282, Press = 2.22411496358298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 516000 -8998.2332 -8998.2332 -9149.4909 -9149.4909 292.6184 292.6184 92862.704 92862.704 -898.77564 -898.77564 517000 -9000.5128 -9000.5128 -9152.4813 -9152.4813 293.9933 293.9933 92797.248 92797.248 2788.2692 2788.2692 Loop time of 41.4543 on 1 procs for 1000 steps with 4000 atoms Performance: 2.084 ns/day, 11.515 hours/ns, 24.123 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.02 | 41.02 | 41.02 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068239 | 0.068239 | 0.068239 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30511 | 0.30511 | 0.30511 | 0.0 | 0.74 Other | | 0.06108 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563632 ave 563632 max 563632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563632 Ave neighs/atom = 140.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.305293299706, Press = 2.19216329235189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 517000 -9000.5128 -9000.5128 -9152.4813 -9152.4813 293.9933 293.9933 92797.248 92797.248 2788.2692 2788.2692 518000 -8994.1999 -8994.1999 -9148.6388 -9148.6388 298.77237 298.77237 92750.136 92750.136 -70.200306 -70.200306 Loop time of 54.5757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.160 hours/ns, 18.323 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.908 | 53.908 | 53.908 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18355 | 0.18355 | 0.18355 | 0.0 | 0.34 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.40304 | 0.40304 | 0.40304 | 0.0 | 0.74 Other | | 0.08139 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564480 ave 564480 max 564480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564480 Ave neighs/atom = 141.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.308188809074, Press = 2.20387382689387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 518000 -8994.1999 -8994.1999 -9148.6388 -9148.6388 298.77237 298.77237 92750.136 92750.136 -70.200306 -70.200306 519000 -9000.118 -9000.118 -9150.516 -9150.516 290.9552 290.9552 92868.942 92868.942 386.03324 386.03324 Loop time of 51.1021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.195 hours/ns, 19.569 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.537 | 50.537 | 50.537 | 0.0 | 98.89 Neigh | 0.058137 | 0.058137 | 0.058137 | 0.0 | 0.11 Comm | 0.088584 | 0.088584 | 0.088584 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35709 | 0.35709 | 0.35709 | 0.0 | 0.70 Other | | 0.06089 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563948 ave 563948 max 563948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563948 Ave neighs/atom = 140.987 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.310764550447, Press = 2.14411158096944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 519000 -9000.118 -9000.118 -9150.516 -9150.516 290.9552 290.9552 92868.942 92868.942 386.03324 386.03324 520000 -8994.9977 -8994.9977 -9148.6595 -9148.6595 297.26924 297.26924 92816.32 92816.32 -1673.9481 -1673.9481 Loop time of 52.556 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.599 hours/ns, 19.027 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.006 | 52.006 | 52.006 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0681 | 0.0681 | 0.0681 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4213 | 0.4213 | 0.4213 | 0.0 | 0.80 Other | | 0.06104 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563528 ave 563528 max 563528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563528 Ave neighs/atom = 140.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.312994675802, Press = 2.13437900918344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 520000 -8994.9977 -8994.9977 -9148.6595 -9148.6595 297.26924 297.26924 92816.32 92816.32 -1673.9481 -1673.9481 521000 -9001.3188 -9001.3188 -9153.5647 -9153.5647 294.53001 294.53001 92788.161 92788.161 1843.3936 1843.3936 Loop time of 48.789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.771 ns/day, 13.553 hours/ns, 20.496 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.088 | 48.088 | 48.088 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16803 | 0.16803 | 0.16803 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47517 | 0.47517 | 0.47517 | 0.0 | 0.97 Other | | 0.05821 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564246 ave 564246 max 564246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564246 Ave neighs/atom = 141.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.314005531834, Press = 2.18402745561754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 521000 -9001.3188 -9001.3188 -9153.5647 -9153.5647 294.53001 294.53001 92788.161 92788.161 1843.3936 1843.3936 522000 -8992.55 -8992.55 -9146.6844 -9146.6844 298.18353 298.18353 92851.072 92851.072 335.23601 335.23601 Loop time of 45.8491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.884 ns/day, 12.736 hours/ns, 21.811 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.294 | 45.294 | 45.294 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14803 | 0.14803 | 0.14803 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34598 | 0.34598 | 0.34598 | 0.0 | 0.75 Other | | 0.06076 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564332 ave 564332 max 564332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564332 Ave neighs/atom = 141.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.313720886164, Press = 2.13431609411943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 522000 -8992.55 -8992.55 -9146.6844 -9146.6844 298.18353 298.18353 92851.072 92851.072 335.23601 335.23601 523000 -8999.5124 -8999.5124 -9150.6197 -9150.6197 292.32723 292.32723 92884.362 92884.362 -1577.5977 -1577.5977 Loop time of 45.5595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.896 ns/day, 12.655 hours/ns, 21.949 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.11 | 45.11 | 45.11 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084393 | 0.084393 | 0.084393 | 0.0 | 0.19 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.28448 | 0.28448 | 0.28448 | 0.0 | 0.62 Other | | 0.08077 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563622 ave 563622 max 563622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563622 Ave neighs/atom = 140.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.316763230337, Press = 2.11533378887583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 523000 -8999.5124 -8999.5124 -9150.6197 -9150.6197 292.32723 292.32723 92884.362 92884.362 -1577.5977 -1577.5977 524000 -8993.1426 -8993.1426 -9146.5063 -9146.5063 296.69242 296.69242 92788.466 92788.466 -125.74005 -125.74005 Loop time of 43.4282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.063 hours/ns, 23.027 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.934 | 42.934 | 42.934 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12826 | 0.12826 | 0.12826 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31485 | 0.31485 | 0.31485 | 0.0 | 0.72 Other | | 0.05094 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564064 ave 564064 max 564064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564064 Ave neighs/atom = 141.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.318282068463, Press = 2.14216676710545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 524000 -8993.1426 -8993.1426 -9146.5063 -9146.5063 296.69242 296.69242 92788.466 92788.466 -125.74005 -125.74005 525000 -8999.2882 -8999.2882 -9150.4356 -9150.4356 292.40492 292.40492 92900.203 92900.203 -1500.967 -1500.967 Loop time of 42.6103 on 1 procs for 1000 steps with 4000 atoms Performance: 2.028 ns/day, 11.836 hours/ns, 23.468 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.145 | 42.145 | 42.145 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10855 | 0.10855 | 0.10855 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33542 | 0.33542 | 0.33542 | 0.0 | 0.79 Other | | 0.02093 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564278 ave 564278 max 564278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564278 Ave neighs/atom = 141.07 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.319564779007, Press = 2.11293779352768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 525000 -8999.2882 -8999.2882 -9150.4356 -9150.4356 292.40492 292.40492 92900.203 92900.203 -1500.967 -1500.967 526000 -8992.228 -8992.228 -9146.4879 -9146.4879 298.42614 298.42614 92837.393 92837.393 1353.9342 1353.9342 Loop time of 40.0174 on 1 procs for 1000 steps with 4000 atoms Performance: 2.159 ns/day, 11.116 hours/ns, 24.989 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.503 | 39.503 | 39.503 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087703 | 0.087703 | 0.087703 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36556 | 0.36556 | 0.36556 | 0.0 | 0.91 Other | | 0.06095 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563652 ave 563652 max 563652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563652 Ave neighs/atom = 140.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.321160239642, Press = 2.15435086541799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 526000 -8992.228 -8992.228 -9146.4879 -9146.4879 298.42614 298.42614 92837.393 92837.393 1353.9342 1353.9342 527000 -8998.7302 -8998.7302 -9149.0656 -9149.0656 290.83419 290.83419 92842.114 92842.114 541.4444 541.4444 Loop time of 35.2957 on 1 procs for 1000 steps with 4000 atoms Performance: 2.448 ns/day, 9.804 hours/ns, 28.332 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.963 | 34.963 | 34.963 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047741 | 0.047741 | 0.047741 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26396 | 0.26396 | 0.26396 | 0.0 | 0.75 Other | | 0.02093 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563926 ave 563926 max 563926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563926 Ave neighs/atom = 140.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.324697056198, Press = 2.0875828575716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 527000 -8998.7302 -8998.7302 -9149.0656 -9149.0656 290.83419 290.83419 92842.114 92842.114 541.4444 541.4444 528000 -8995.5065 -8995.5065 -9146.8092 -9146.8092 292.70537 292.70537 92882.629 92882.629 -1511.6194 -1511.6194 Loop time of 34.6318 on 1 procs for 1000 steps with 4000 atoms Performance: 2.495 ns/day, 9.620 hours/ns, 28.875 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.278 | 34.278 | 34.278 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10893 | 0.10893 | 0.10893 | 0.0 | 0.31 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.2245 | 0.2245 | 0.2245 | 0.0 | 0.65 Other | | 0.02081 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563588 ave 563588 max 563588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563588 Ave neighs/atom = 140.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.326607294014, Press = 2.07637947206171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 528000 -8995.5065 -8995.5065 -9146.8092 -9146.8092 292.70537 292.70537 92882.629 92882.629 -1511.6194 -1511.6194 529000 -9000.1995 -9000.1995 -9150.3565 -9150.3565 290.48875 290.48875 92835.575 92835.575 1407.0261 1407.0261 Loop time of 30.6511 on 1 procs for 1000 steps with 4000 atoms Performance: 2.819 ns/day, 8.514 hours/ns, 32.625 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.237 | 30.237 | 30.237 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088561 | 0.088561 | 0.088561 | 0.0 | 0.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.28462 | 0.28462 | 0.28462 | 0.0 | 0.93 Other | | 0.04045 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563630 ave 563630 max 563630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563630 Ave neighs/atom = 140.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.328963174343, Press = 2.08591461245479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 529000 -9000.1995 -9000.1995 -9150.3565 -9150.3565 290.48875 290.48875 92835.575 92835.575 1407.0261 1407.0261 530000 -9000.7609 -9000.7609 -9148.9264 -9148.9264 286.63623 286.63623 92916.905 92916.905 -443.48409 -443.48409 Loop time of 26.3013 on 1 procs for 1000 steps with 4000 atoms Performance: 3.285 ns/day, 7.306 hours/ns, 38.021 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.047 | 26.047 | 26.047 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048738 | 0.048738 | 0.048738 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18439 | 0.18439 | 0.18439 | 0.0 | 0.70 Other | | 0.02105 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563848 ave 563848 max 563848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563848 Ave neighs/atom = 140.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.329378494784, Press = 2.15110150698817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 530000 -9000.7609 -9000.7609 -9148.9264 -9148.9264 286.63623 286.63623 92916.905 92916.905 -443.48409 -443.48409 531000 -8995.5964 -8995.5964 -9150.0787 -9150.0787 298.85666 298.85666 92840.209 92840.209 3363.1376 3363.1376 Loop time of 25.7078 on 1 procs for 1000 steps with 4000 atoms Performance: 3.361 ns/day, 7.141 hours/ns, 38.899 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.458 | 25.458 | 25.458 | 0.0 | 99.03 Neigh | 0.017401 | 0.017401 | 0.017401 | 0.0 | 0.07 Comm | 0.048737 | 0.048737 | 0.048737 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16281 | 0.16281 | 0.16281 | 0.0 | 0.63 Other | | 0.02099 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563730 ave 563730 max 563730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563730 Ave neighs/atom = 140.933 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.327950825599, Press = 2.10948327310022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 531000 -8995.5964 -8995.5964 -9150.0787 -9150.0787 298.85666 298.85666 92840.209 92840.209 3363.1376 3363.1376 532000 -9005.8324 -9005.8324 -9155.3624 -9155.3624 289.2759 289.2759 92814.671 92814.671 1306.1851 1306.1851 Loop time of 26.8506 on 1 procs for 1000 steps with 4000 atoms Performance: 3.218 ns/day, 7.459 hours/ns, 37.243 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.579 | 26.579 | 26.579 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048494 | 0.048494 | 0.048494 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20239 | 0.20239 | 0.20239 | 0.0 | 0.75 Other | | 0.02087 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563628 ave 563628 max 563628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563628 Ave neighs/atom = 140.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.327027902342, Press = 2.12884297542749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 532000 -9005.8324 -9005.8324 -9155.3624 -9155.3624 289.2759 289.2759 92814.671 92814.671 1306.1851 1306.1851 533000 -8995.9176 -8995.9176 -9148.8269 -9148.8269 295.81341 295.81341 92907.635 92907.635 3831.6219 3831.6219 Loop time of 26.6259 on 1 procs for 1000 steps with 4000 atoms Performance: 3.245 ns/day, 7.396 hours/ns, 37.557 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.371 | 26.371 | 26.371 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048893 | 0.048893 | 0.048893 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18456 | 0.18456 | 0.18456 | 0.0 | 0.69 Other | | 0.02099 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563948 ave 563948 max 563948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563948 Ave neighs/atom = 140.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.324021224465, Press = 2.08757938199893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 533000 -8995.9176 -8995.9176 -9148.8269 -9148.8269 295.81341 295.81341 92907.635 92907.635 3831.6219 3831.6219 534000 -9000.2659 -9000.2659 -9153.4166 -9153.4166 296.28048 296.28048 92840.805 92840.805 1063.4151 1063.4151 Loop time of 37.2686 on 1 procs for 1000 steps with 4000 atoms Performance: 2.318 ns/day, 10.352 hours/ns, 26.832 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.855 | 36.855 | 36.855 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10796 | 0.10796 | 0.10796 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26435 | 0.26435 | 0.26435 | 0.0 | 0.71 Other | | 0.04078 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563360 ave 563360 max 563360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563360 Ave neighs/atom = 140.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.326567221074, Press = 2.154034494901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 534000 -9000.2659 -9000.2659 -9153.4166 -9153.4166 296.28048 296.28048 92840.805 92840.805 1063.4151 1063.4151 535000 -8998.6334 -8998.6334 -9152.1936 -9152.1936 297.07276 297.07276 92933.65 92933.65 -318.45633 -318.45633 Loop time of 52.031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.661 ns/day, 14.453 hours/ns, 19.219 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.321 | 51.321 | 51.321 | 0.0 | 98.64 Neigh | 0.091998 | 0.091998 | 0.091998 | 0.0 | 0.18 Comm | 0.12821 | 0.12821 | 0.12821 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4285 | 0.4285 | 0.4285 | 0.0 | 0.82 Other | | 0.0609 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563058 ave 563058 max 563058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563058 Ave neighs/atom = 140.764 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.32583573569, Press = 2.09550825259071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 535000 -8998.6334 -8998.6334 -9152.1936 -9152.1936 297.07276 297.07276 92933.65 92933.65 -318.45633 -318.45633 536000 -9004.2965 -9004.2965 -9154.2284 -9154.2284 290.05338 290.05338 92974.682 92974.682 -89.339084 -89.339084 Loop time of 52.6886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.636 hours/ns, 18.979 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.192 | 52.192 | 52.192 | 0.0 | 99.06 Neigh | 0.039109 | 0.039109 | 0.039109 | 0.0 | 0.07 Comm | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24755 | 0.24755 | 0.24755 | 0.0 | 0.47 Other | | 0.06096 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563678 ave 563678 max 563678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563678 Ave neighs/atom = 140.919 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.323821146659, Press = 2.04844858847605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 536000 -9004.2965 -9004.2965 -9154.2284 -9154.2284 290.05338 290.05338 92974.682 92974.682 -89.339084 -89.339084 537000 -8997.9131 -8997.9131 -9152.0569 -9152.0569 298.2016 298.2016 92935.958 92935.958 -2257.8656 -2257.8656 Loop time of 51.1676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.689 ns/day, 14.213 hours/ns, 19.544 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.733 | 50.733 | 50.733 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09808 | 0.09808 | 0.09808 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23562 | 0.23562 | 0.23562 | 0.0 | 0.46 Other | | 0.1009 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562926 ave 562926 max 562926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562926 Ave neighs/atom = 140.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.323721699594, Press = 2.0793213968629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 537000 -8997.9131 -8997.9131 -9152.0569 -9152.0569 298.2016 298.2016 92935.958 92935.958 -2257.8656 -2257.8656 538000 -9002.5802 -9002.5802 -9151.9868 -9151.9868 289.03726 289.03726 92940.665 92940.665 -303.01488 -303.01488 Loop time of 51.0811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.189 hours/ns, 19.577 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.646 | 50.646 | 50.646 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13805 | 0.13805 | 0.13805 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.2761 | 0.2761 | 0.2761 | 0.0 | 0.54 Other | | 0.02088 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563456 ave 563456 max 563456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563456 Ave neighs/atom = 140.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.32588445275, Press = 2.14839659433296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 538000 -9002.5802 -9002.5802 -9151.9868 -9151.9868 289.03726 289.03726 92940.665 92940.665 -303.01488 -303.01488 539000 -8999.7255 -8999.7255 -9151.2818 -9151.2818 293.19591 293.19591 92901.996 92901.996 -429.30131 -429.30131 Loop time of 52.0189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.661 ns/day, 14.450 hours/ns, 19.224 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.526 | 51.526 | 51.526 | 0.0 | 99.05 Neigh | 0.059426 | 0.059426 | 0.059426 | 0.0 | 0.11 Comm | 0.067642 | 0.067642 | 0.067642 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32625 | 0.32625 | 0.32625 | 0.0 | 0.63 Other | | 0.03934 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563410 ave 563410 max 563410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563410 Ave neighs/atom = 140.852 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.327635239921, Press = 2.03109838442166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 539000 -8999.7255 -8999.7255 -9151.2818 -9151.2818 293.19591 293.19591 92901.996 92901.996 -429.30131 -429.30131 540000 -9001.8936 -9001.8936 -9155.9174 -9155.9174 297.96946 297.96946 92931.602 92931.602 22.119302 22.119302 Loop time of 49.321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.752 ns/day, 13.700 hours/ns, 20.275 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.828 | 48.828 | 48.828 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067552 | 0.067552 | 0.067552 | 0.0 | 0.14 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.36479 | 0.36479 | 0.36479 | 0.0 | 0.74 Other | | 0.0608 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563344 ave 563344 max 563344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563344 Ave neighs/atom = 140.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.325048040628, Press = 2.05404929477914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 540000 -9001.8936 -9001.8936 -9155.9174 -9155.9174 297.96946 297.96946 92931.602 92931.602 22.119302 22.119302 541000 -9003.957 -9003.957 -9155.4112 -9155.4112 292.99844 292.99844 92956.232 92956.232 -2411.8825 -2411.8825 Loop time of 46.4693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.859 ns/day, 12.908 hours/ns, 21.520 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.995 | 45.995 | 45.995 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10787 | 0.10787 | 0.10787 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32515 | 0.32515 | 0.32515 | 0.0 | 0.70 Other | | 0.041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563300 ave 563300 max 563300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563300 Ave neighs/atom = 140.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.324706850415, Press = 2.03778457383204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 541000 -9003.957 -9003.957 -9155.4112 -9155.4112 292.99844 292.99844 92956.232 92956.232 -2411.8825 -2411.8825 542000 -8998.661 -8998.661 -9153.2151 -9153.2151 298.99544 298.99544 92939.673 92939.673 596.61168 596.61168 Loop time of 46.6375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.853 ns/day, 12.955 hours/ns, 21.442 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.142 | 46.142 | 46.142 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067778 | 0.067778 | 0.067778 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36652 | 0.36652 | 0.36652 | 0.0 | 0.79 Other | | 0.06094 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563176 ave 563176 max 563176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563176 Ave neighs/atom = 140.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.3246692049, Press = 2.00663964586395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 542000 -8998.661 -8998.661 -9153.2151 -9153.2151 298.99544 298.99544 92939.673 92939.673 596.61168 596.61168 543000 -9005.9957 -9005.9957 -9157.1327 -9157.1327 292.38478 292.38478 92940.397 92940.397 1180.2638 1180.2638 Loop time of 46.9063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.842 ns/day, 13.030 hours/ns, 21.319 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.391 | 46.391 | 46.391 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10823 | 0.10823 | 0.10823 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3862 | 0.3862 | 0.3862 | 0.0 | 0.82 Other | | 0.02083 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563380 ave 563380 max 563380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563380 Ave neighs/atom = 140.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.32427375679, Press = 2.04562204039611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 543000 -9005.9957 -9005.9957 -9157.1327 -9157.1327 292.38478 292.38478 92940.397 92940.397 1180.2638 1180.2638 544000 -8998.8176 -8998.8176 -9151.848 -9151.848 296.0477 296.0477 92912.315 92912.315 -1857.1296 -1857.1296 Loop time of 42.2305 on 1 procs for 1000 steps with 4000 atoms Performance: 2.046 ns/day, 11.731 hours/ns, 23.680 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.669 | 41.669 | 41.669 | 0.0 | 98.67 Neigh | 0.038817 | 0.038817 | 0.038817 | 0.0 | 0.09 Comm | 0.067988 | 0.067988 | 0.067988 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4138 | 0.4138 | 0.4138 | 0.0 | 0.98 Other | | 0.04092 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563382 ave 563382 max 563382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563382 Ave neighs/atom = 140.845 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.324576067844, Press = 2.05999573857481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 544000 -8998.8176 -8998.8176 -9151.848 -9151.848 296.0477 296.0477 92912.315 92912.315 -1857.1296 -1857.1296 545000 -8999.3392 -8999.3392 -9153.0562 -9153.0562 297.37601 297.37601 92843.157 92843.157 3261.455 3261.455 Loop time of 43.603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.982 ns/day, 12.112 hours/ns, 22.934 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.045 | 43.045 | 43.045 | 0.0 | 98.72 Neigh | 0.038982 | 0.038982 | 0.038982 | 0.0 | 0.09 Comm | 0.10852 | 0.10852 | 0.10852 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38472 | 0.38472 | 0.38472 | 0.0 | 0.88 Other | | 0.02549 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563062 ave 563062 max 563062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563062 Ave neighs/atom = 140.766 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.323658319476, Press = 1.97863394572221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 545000 -8999.3392 -8999.3392 -9153.0562 -9153.0562 297.37601 297.37601 92843.157 92843.157 3261.455 3261.455 546000 -9002.1167 -9002.1167 -9155.9644 -9155.9644 297.62866 297.62866 92953.887 92953.887 432.03289 432.03289 Loop time of 41.7278 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.591 hours/ns, 23.965 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.379 | 41.379 | 41.379 | 0.0 | 99.16 Neigh | 0.01602 | 0.01602 | 0.01602 | 0.0 | 0.04 Comm | 0.067742 | 0.067742 | 0.067742 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24415 | 0.24415 | 0.24415 | 0.0 | 0.59 Other | | 0.02075 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563826 ave 563826 max 563826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563826 Ave neighs/atom = 140.957 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.327325432046, Press = 2.01566446345718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 546000 -9002.1167 -9002.1167 -9155.9644 -9155.9644 297.62866 297.62866 92953.887 92953.887 432.03289 432.03289 547000 -9000.9824 -9000.9824 -9151.4564 -9151.4564 291.10213 291.10213 92885.975 92885.975 2467.7359 2467.7359 Loop time of 37.3079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.363 hours/ns, 26.804 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.954 | 36.954 | 36.954 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10788 | 0.10788 | 0.10788 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22542 | 0.22542 | 0.22542 | 0.0 | 0.60 Other | | 0.02068 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563424 ave 563424 max 563424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563424 Ave neighs/atom = 140.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.32779346354, Press = 2.10727834366944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 547000 -9000.9824 -9000.9824 -9151.4564 -9151.4564 291.10213 291.10213 92885.975 92885.975 2467.7359 2467.7359 548000 -9007.4361 -9007.4361 -9155.5326 -9155.5326 286.50269 286.50269 92988.82 92988.82 -1978.2411 -1978.2411 Loop time of 34.9833 on 1 procs for 1000 steps with 4000 atoms Performance: 2.470 ns/day, 9.718 hours/ns, 28.585 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.589 | 34.589 | 34.589 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047657 | 0.047657 | 0.047657 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30602 | 0.30602 | 0.30602 | 0.0 | 0.87 Other | | 0.04069 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563620 ave 563620 max 563620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563620 Ave neighs/atom = 140.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.329676522914, Press = 2.03227130205254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 548000 -9007.4361 -9007.4361 -9155.5326 -9155.5326 286.50269 286.50269 92988.82 92988.82 -1978.2411 -1978.2411 549000 -9001.9373 -9001.9373 -9153.7707 -9153.7707 293.73191 293.73191 92912.995 92912.995 -1532.2081 -1532.2081 Loop time of 34.463 on 1 procs for 1000 steps with 4000 atoms Performance: 2.507 ns/day, 9.573 hours/ns, 29.017 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.068 | 34.068 | 34.068 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088131 | 0.088131 | 0.088131 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28642 | 0.28642 | 0.28642 | 0.0 | 0.83 Other | | 0.02076 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562954 ave 562954 max 562954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562954 Ave neighs/atom = 140.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.330148032477, Press = 2.00716904216402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 549000 -9001.9373 -9001.9373 -9153.7707 -9153.7707 293.73191 293.73191 92912.995 92912.995 -1532.2081 -1532.2081 550000 -9005.5234 -9005.5234 -9155.3207 -9155.3207 289.79291 289.79291 92857.47 92857.47 964.34915 964.34915 Loop time of 32.4818 on 1 procs for 1000 steps with 4000 atoms Performance: 2.660 ns/day, 9.023 hours/ns, 30.786 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.068 | 32.068 | 32.068 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10841 | 0.10841 | 0.10841 | 0.0 | 0.33 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24412 | 0.24412 | 0.24412 | 0.0 | 0.75 Other | | 0.06079 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563246 ave 563246 max 563246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563246 Ave neighs/atom = 140.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.327253247632, Press = 2.03576765839825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 550000 -9005.5234 -9005.5234 -9155.3207 -9155.3207 289.79291 289.79291 92857.47 92857.47 964.34915 964.34915 551000 -9005.8424 -9005.8424 -9158.2361 -9158.2361 294.81585 294.81585 92821.85 92821.85 2751.8206 2751.8206 Loop time of 30.2694 on 1 procs for 1000 steps with 4000 atoms Performance: 2.854 ns/day, 8.408 hours/ns, 33.037 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.894 | 29.894 | 29.894 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06881 | 0.06881 | 0.06881 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28509 | 0.28509 | 0.28509 | 0.0 | 0.94 Other | | 0.02106 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563806 ave 563806 max 563806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563806 Ave neighs/atom = 140.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.326783805231, Press = 2.02857518966543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 551000 -9005.8424 -9005.8424 -9158.2361 -9158.2361 294.81585 294.81585 92821.85 92821.85 2751.8206 2751.8206 552000 -8997.7909 -8997.7909 -9152.1086 -9152.1086 298.53813 298.53813 92967.078 92967.078 45.346176 45.346176 Loop time of 30.1006 on 1 procs for 1000 steps with 4000 atoms Performance: 2.870 ns/day, 8.361 hours/ns, 33.222 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.816 | 29.816 | 29.816 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068657 | 0.068657 | 0.068657 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19468 | 0.19468 | 0.19468 | 0.0 | 0.65 Other | | 0.02117 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564040 ave 564040 max 564040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564040 Ave neighs/atom = 141.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.32900874859, Press = 2.0204796740023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 552000 -8997.7909 -8997.7909 -9152.1086 -9152.1086 298.53813 298.53813 92967.078 92967.078 45.346176 45.346176 553000 -9007.5606 -9007.5606 -9154.4247 -9154.4247 284.11847 284.11847 92894.79 92894.79 968.29881 968.29881 Loop time of 32.5296 on 1 procs for 1000 steps with 4000 atoms Performance: 2.656 ns/day, 9.036 hours/ns, 30.741 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.165 | 32.165 | 32.165 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048249 | 0.048249 | 0.048249 | 0.0 | 0.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.27502 | 0.27502 | 0.27502 | 0.0 | 0.85 Other | | 0.04104 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563028 ave 563028 max 563028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563028 Ave neighs/atom = 140.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.330567774106, Press = 1.96843599205053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 553000 -9007.5606 -9007.5606 -9154.4247 -9154.4247 284.11847 284.11847 92894.79 92894.79 968.29881 968.29881 554000 -9000.3356 -9000.3356 -9154.2181 -9154.2181 297.69608 297.69608 92946.827 92946.827 27.494171 27.494171 Loop time of 32.6662 on 1 procs for 1000 steps with 4000 atoms Performance: 2.645 ns/day, 9.074 hours/ns, 30.613 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.372 | 32.372 | 32.372 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088341 | 0.088341 | 0.088341 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18492 | 0.18492 | 0.18492 | 0.0 | 0.57 Other | | 0.02095 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563670 ave 563670 max 563670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563670 Ave neighs/atom = 140.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.329709011258, Press = 2.02946476507058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 554000 -9000.3356 -9000.3356 -9154.2181 -9154.2181 297.69608 297.69608 92946.827 92946.827 27.494171 27.494171 555000 -8999.1135 -8999.1135 -9153.2626 -9153.2626 298.21205 298.21205 92883.196 92883.196 2126.5054 2126.5054 Loop time of 30.2176 on 1 procs for 1000 steps with 4000 atoms Performance: 2.859 ns/day, 8.394 hours/ns, 33.093 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.911 | 29.911 | 29.911 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048272 | 0.048272 | 0.048272 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23347 | 0.23347 | 0.23347 | 0.0 | 0.77 Other | | 0.02446 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7193 ave 7193 max 7193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563298 ave 563298 max 563298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563298 Ave neighs/atom = 140.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.329010804287, Press = 2.00040308411004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 555000 -8999.1135 -8999.1135 -9153.2626 -9153.2626 298.21205 298.21205 92883.196 92883.196 2126.5054 2126.5054 556000 -9005.2074 -9005.2074 -9154.9195 -9154.9195 289.6283 289.6283 92911.717 92911.717 -630.93964 -630.93964 Loop time of 32.959 on 1 procs for 1000 steps with 4000 atoms Performance: 2.621 ns/day, 9.155 hours/ns, 30.341 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.606 | 32.606 | 32.606 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068076 | 0.068076 | 0.068076 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26432 | 0.26432 | 0.26432 | 0.0 | 0.80 Other | | 0.02088 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563738 ave 563738 max 563738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563738 Ave neighs/atom = 140.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.330528344011, Press = 1.97834227164954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 556000 -9005.2074 -9005.2074 -9154.9195 -9154.9195 289.6283 289.6283 92911.717 92911.717 -630.93964 -630.93964 557000 -9002.8694 -9002.8694 -9155.5227 -9155.5227 295.31832 295.31832 92935.752 92935.752 -1485.1556 -1485.1556 Loop time of 31.0669 on 1 procs for 1000 steps with 4000 atoms Performance: 2.781 ns/day, 8.630 hours/ns, 32.189 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.734 | 30.734 | 30.734 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047829 | 0.047829 | 0.047829 | 0.0 | 0.15 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.24413 | 0.24413 | 0.24413 | 0.0 | 0.79 Other | | 0.04071 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7193 ave 7193 max 7193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563642 ave 563642 max 563642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563642 Ave neighs/atom = 140.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.328602342256, Press = 1.98862359688053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 557000 -9002.8694 -9002.8694 -9155.5227 -9155.5227 295.31832 295.31832 92935.752 92935.752 -1485.1556 -1485.1556 558000 -9011.3132 -9011.3132 -9160.2089 -9160.2089 288.04887 288.04887 93062.298 93062.298 1380.9405 1380.9405 Loop time of 29.0737 on 1 procs for 1000 steps with 4000 atoms Performance: 2.972 ns/day, 8.076 hours/ns, 34.395 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.685 | 28.685 | 28.685 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11334 | 0.11334 | 0.11334 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25462 | 0.25462 | 0.25462 | 0.0 | 0.88 Other | | 0.02086 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563354 ave 563354 max 563354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563354 Ave neighs/atom = 140.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.327725739694, Press = 2.0074079942452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 558000 -9011.3132 -9011.3132 -9160.2089 -9160.2089 288.04887 288.04887 93062.298 93062.298 1380.9405 1380.9405 559000 -9003.1073 -9003.1073 -9155.6307 -9155.6307 295.06692 295.06692 92988.52 92988.52 -1050.8033 -1050.8033 Loop time of 41.2368 on 1 procs for 1000 steps with 4000 atoms Performance: 2.095 ns/day, 11.455 hours/ns, 24.250 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.838 | 40.838 | 40.838 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12836 | 0.12836 | 0.12836 | 0.0 | 0.31 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.22963 | 0.22963 | 0.22963 | 0.0 | 0.56 Other | | 0.04096 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562424 ave 562424 max 562424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562424 Ave neighs/atom = 140.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.324406540557, Press = 2.00147254993733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 559000 -9003.1073 -9003.1073 -9155.6307 -9155.6307 295.06692 295.06692 92988.52 92988.52 -1050.8033 -1050.8033 560000 -9006.308 -9006.308 -9155.9193 -9155.9193 289.43326 289.43326 92991.549 92991.549 1889.5966 1889.5966 Loop time of 43.4013 on 1 procs for 1000 steps with 4000 atoms Performance: 1.991 ns/day, 12.056 hours/ns, 23.041 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.845 | 42.845 | 42.845 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12817 | 0.12817 | 0.12817 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40777 | 0.40777 | 0.40777 | 0.0 | 0.94 Other | | 0.02061 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563032 ave 563032 max 563032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563032 Ave neighs/atom = 140.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.323874938818, Press = 1.92567020510257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 560000 -9006.308 -9006.308 -9155.9193 -9155.9193 289.43326 289.43326 92991.549 92991.549 1889.5966 1889.5966 561000 -9005.0311 -9005.0311 -9159.4597 -9159.4597 298.7526 298.7526 93028.373 93028.373 441.4464 441.4464 Loop time of 53.5079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.615 ns/day, 14.863 hours/ns, 18.689 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.941 | 52.941 | 52.941 | 0.0 | 98.94 Neigh | 0.059233 | 0.059233 | 0.059233 | 0.0 | 0.11 Comm | 0.12702 | 0.12702 | 0.12702 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32021 | 0.32021 | 0.32021 | 0.0 | 0.60 Other | | 0.06029 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562888 ave 562888 max 562888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562888 Ave neighs/atom = 140.722 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.324786192872, Press = 2.02664383730036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 561000 -9005.0311 -9005.0311 -9159.4597 -9159.4597 298.7526 298.7526 93028.373 93028.373 441.4464 441.4464 562000 -9009.6336 -9009.6336 -9156.8465 -9156.8465 284.79327 284.79327 93098.986 93098.986 -1119.857 -1119.857 Loop time of 55.1685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.325 hours/ns, 18.126 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.604 | 54.604 | 54.604 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14697 | 0.14697 | 0.14697 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2969 | 0.2969 | 0.2969 | 0.0 | 0.54 Other | | 0.1206 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562796 ave 562796 max 562796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562796 Ave neighs/atom = 140.699 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.324103829311, Press = 1.93201618539068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 562000 -9009.6336 -9009.6336 -9156.8465 -9156.8465 284.79327 284.79327 93098.986 93098.986 -1119.857 -1119.857 563000 -9005.9445 -9005.9445 -9158.1342 -9158.1342 294.4214 294.4214 92996.531 92996.531 -502.00568 -502.00568 Loop time of 56.4556 on 1 procs for 1000 steps with 4000 atoms Performance: 1.530 ns/day, 15.682 hours/ns, 17.713 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.863 | 55.863 | 55.863 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10643 | 0.10643 | 0.10643 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46531 | 0.46531 | 0.46531 | 0.0 | 0.82 Other | | 0.02082 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562340 ave 562340 max 562340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562340 Ave neighs/atom = 140.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.320202573848, Press = 1.93815589774311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 563000 -9005.9445 -9005.9445 -9158.1342 -9158.1342 294.4214 294.4214 92996.531 92996.531 -502.00568 -502.00568 564000 -9009.7356 -9009.7356 -9159.5874 -9159.5874 289.89833 289.89833 93038.083 93038.083 1884.612 1884.612 Loop time of 55.8022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.501 hours/ns, 17.920 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.391 | 55.391 | 55.391 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10959 | 0.10959 | 0.10959 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26145 | 0.26145 | 0.26145 | 0.0 | 0.47 Other | | 0.04029 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563214 ave 563214 max 563214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563214 Ave neighs/atom = 140.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.318668964181, Press = 1.91048648959446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 564000 -9009.7356 -9009.7356 -9159.5874 -9159.5874 289.89833 289.89833 93038.083 93038.083 1884.612 1884.612 565000 -9006.5791 -9006.5791 -9157.7712 -9157.7712 292.49135 292.49135 92994.974 92994.974 2539.5268 2539.5268 Loop time of 53.7792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.939 hours/ns, 18.595 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.085 | 53.085 | 53.085 | 0.0 | 98.71 Neigh | 0.054905 | 0.054905 | 0.054905 | 0.0 | 0.10 Comm | 0.12738 | 0.12738 | 0.12738 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45169 | 0.45169 | 0.45169 | 0.0 | 0.84 Other | | 0.06041 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562614 ave 562614 max 562614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562614 Ave neighs/atom = 140.654 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.318673526723, Press = 2.04137855551931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 565000 -9006.5791 -9006.5791 -9157.7712 -9157.7712 292.49135 292.49135 92994.974 92994.974 2539.5268 2539.5268 566000 -9014.0736 -9014.0736 -9163.3043 -9163.3043 288.69681 288.69681 93118.613 93118.613 -2422.5454 -2422.5454 Loop time of 53.0345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.732 hours/ns, 18.856 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.429 | 52.429 | 52.429 | 0.0 | 98.86 Neigh | 0.036568 | 0.036568 | 0.036568 | 0.0 | 0.07 Comm | 0.16768 | 0.16768 | 0.16768 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34086 | 0.34086 | 0.34086 | 0.0 | 0.64 Other | | 0.0606 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562088 ave 562088 max 562088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562088 Ave neighs/atom = 140.522 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.316104146557, Press = 1.95737723112115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 566000 -9014.0736 -9014.0736 -9163.3043 -9163.3043 288.69681 288.69681 93118.613 93118.613 -2422.5454 -2422.5454 567000 -9005.9085 -9005.9085 -9157.5502 -9157.5502 293.36106 293.36106 93053.778 93053.778 -176.64842 -176.64842 Loop time of 54.0044 on 1 procs for 1000 steps with 4000 atoms Performance: 1.600 ns/day, 15.001 hours/ns, 18.517 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.323 | 53.323 | 53.323 | 0.0 | 98.74 Neigh | 0.037081 | 0.037081 | 0.037081 | 0.0 | 0.07 Comm | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46923 | 0.46923 | 0.46923 | 0.0 | 0.87 Other | | 0.02086 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562530 ave 562530 max 562530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562530 Ave neighs/atom = 140.632 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.3144931259, Press = 1.96211809555444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 567000 -9005.9085 -9005.9085 -9157.5502 -9157.5502 293.36106 293.36106 93053.778 93053.778 -176.64842 -176.64842 568000 -9012.0483 -9012.0483 -9162.6495 -9162.6495 291.34827 291.34827 93062.381 93062.381 1519.3658 1519.3658 Loop time of 51.4198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.283 hours/ns, 19.448 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.991 | 50.991 | 50.991 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066981 | 0.066981 | 0.066981 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30097 | 0.30097 | 0.30097 | 0.0 | 0.59 Other | | 0.06053 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562508 ave 562508 max 562508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562508 Ave neighs/atom = 140.627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.311889834446, Press = 1.90495482869075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 568000 -9012.0483 -9012.0483 -9162.6495 -9162.6495 291.34827 291.34827 93062.381 93062.381 1519.3658 1519.3658 569000 -9007.3748 -9007.3748 -9156.7016 -9156.7016 288.88277 288.88277 93125.825 93125.825 -830.59702 -830.59702 Loop time of 51.5552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.321 hours/ns, 19.397 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.094 | 51.094 | 51.094 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10108 | 0.10108 | 0.10108 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33982 | 0.33982 | 0.33982 | 0.0 | 0.66 Other | | 0.02037 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562864 ave 562864 max 562864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562864 Ave neighs/atom = 140.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.30885213917, Press = 1.98069065596688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 569000 -9007.3748 -9007.3748 -9156.7016 -9156.7016 288.88277 288.88277 93125.825 93125.825 -830.59702 -830.59702 570000 -9006.9607 -9006.9607 -9158.8247 -9158.8247 293.79111 293.79111 93088.543 93088.543 2480.0451 2480.0451 Loop time of 54.8616 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.239 hours/ns, 18.228 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.413 | 54.413 | 54.413 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097548 | 0.097548 | 0.097548 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33032 | 0.33032 | 0.33032 | 0.0 | 0.60 Other | | 0.02042 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561974 ave 561974 max 561974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561974 Ave neighs/atom = 140.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.306515269975, Press = 1.97573221584249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 570000 -9006.9607 -9006.9607 -9158.8247 -9158.8247 293.79111 293.79111 93088.543 93088.543 2480.0451 2480.0451 571000 -9006.3219 -9006.3219 -9154.2901 -9154.2901 286.25449 286.25449 93146.297 93146.297 2007.5919 2007.5919 Loop time of 53.5017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.615 ns/day, 14.862 hours/ns, 18.691 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.899 | 52.899 | 52.899 | 0.0 | 98.87 Neigh | 0.03925 | 0.03925 | 0.03925 | 0.0 | 0.07 Comm | 0.10654 | 0.10654 | 0.10654 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4166 | 0.4166 | 0.4166 | 0.0 | 0.78 Other | | 0.04026 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562518 ave 562518 max 562518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562518 Ave neighs/atom = 140.63 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.304109244294, Press = 1.93498872975287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 571000 -9006.3219 -9006.3219 -9154.2901 -9154.2901 286.25449 286.25449 93146.297 93146.297 2007.5919 2007.5919 572000 -9006.699 -9006.699 -9157.0117 -9157.0117 290.78998 290.78998 93093.123 93093.123 239.38944 239.38944 Loop time of 53.5359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.871 hours/ns, 18.679 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.108 | 53.108 | 53.108 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046563 | 0.046563 | 0.046563 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32042 | 0.32042 | 0.32042 | 0.0 | 0.60 Other | | 0.06052 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562060 ave 562060 max 562060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562060 Ave neighs/atom = 140.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.303186640256, Press = 1.91918583872713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 572000 -9006.699 -9006.699 -9157.0117 -9157.0117 290.78998 290.78998 93093.123 93093.123 239.38944 239.38944 573000 -9009.1383 -9009.1383 -9161.8837 -9161.8837 295.49624 295.49624 93013.279 93013.279 1051.0702 1051.0702 Loop time of 53.4871 on 1 procs for 1000 steps with 4000 atoms Performance: 1.615 ns/day, 14.858 hours/ns, 18.696 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.956 | 52.956 | 52.956 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066788 | 0.066788 | 0.066788 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42362 | 0.42362 | 0.42362 | 0.0 | 0.79 Other | | 0.04046 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562282 ave 562282 max 562282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562282 Ave neighs/atom = 140.571 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.305117222711, Press = 1.97609371517401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 573000 -9009.1383 -9009.1383 -9161.8837 -9161.8837 295.49624 295.49624 93013.279 93013.279 1051.0702 1051.0702 574000 -9004.6989 -9004.6989 -9158.2829 -9158.2829 297.11851 297.11851 93046.159 93046.159 3175.6335 3175.6335 Loop time of 54.8782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.574 ns/day, 15.244 hours/ns, 18.222 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.295 | 54.295 | 54.295 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20735 | 0.20735 | 0.20735 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3149 | 0.3149 | 0.3149 | 0.0 | 0.57 Other | | 0.06053 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562838 ave 562838 max 562838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562838 Ave neighs/atom = 140.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.308039198977, Press = 1.97519576009541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 574000 -9004.6989 -9004.6989 -9158.2829 -9158.2829 297.11851 297.11851 93046.159 93046.159 3175.6335 3175.6335 575000 -9011.8119 -9011.8119 -9161.1258 -9161.1258 288.85783 288.85783 93134.883 93134.883 609.69992 609.69992 Loop time of 53.5252 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.868 hours/ns, 18.683 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.997 | 52.997 | 52.997 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076616 | 0.076616 | 0.076616 | 0.0 | 0.14 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37063 | 0.37063 | 0.37063 | 0.0 | 0.69 Other | | 0.08064 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562594 ave 562594 max 562594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562594 Ave neighs/atom = 140.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.307668352316, Press = 1.95366002057721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 575000 -9011.8119 -9011.8119 -9161.1258 -9161.1258 288.85783 288.85783 93134.883 93134.883 609.69992 609.69992 576000 -9011.1952 -9011.1952 -9161.1851 -9161.1851 290.16568 290.16568 93078.594 93078.594 828.05349 828.05349 Loop time of 52.1625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.656 ns/day, 14.490 hours/ns, 19.171 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.464 | 51.464 | 51.464 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15703 | 0.15703 | 0.15703 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43055 | 0.43055 | 0.43055 | 0.0 | 0.83 Other | | 0.1105 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562088 ave 562088 max 562088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562088 Ave neighs/atom = 140.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.307057778678, Press = 1.93050234659635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 576000 -9011.1952 -9011.1952 -9161.1851 -9161.1851 290.16568 290.16568 93078.594 93078.594 828.05349 828.05349 577000 -9007.0759 -9007.0759 -9160.3908 -9160.3908 296.59814 296.59814 93111.033 93111.033 4091.8171 4091.8171 Loop time of 52.1001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.472 hours/ns, 19.194 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.587 | 51.587 | 51.587 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083691 | 0.083691 | 0.083691 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35887 | 0.35887 | 0.35887 | 0.0 | 0.69 Other | | 0.07053 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562388 ave 562388 max 562388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562388 Ave neighs/atom = 140.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.304163616479, Press = 1.96774377144963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 577000 -9007.0759 -9007.0759 -9160.3908 -9160.3908 296.59814 296.59814 93111.033 93111.033 4091.8171 4091.8171 578000 -9011.7115 -9011.7115 -9163.1803 -9163.1803 293.02672 293.02672 93109.171 93109.171 3036.9838 3036.9838 Loop time of 59.8435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.444 ns/day, 16.623 hours/ns, 16.710 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.235 | 59.235 | 59.235 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14724 | 0.14724 | 0.14724 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40077 | 0.40077 | 0.40077 | 0.0 | 0.67 Other | | 0.06055 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562272 ave 562272 max 562272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562272 Ave neighs/atom = 140.568 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.302148240589, Press = 1.92488494041914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 578000 -9011.7115 -9011.7115 -9163.1803 -9163.1803 293.02672 293.02672 93109.171 93109.171 3036.9838 3036.9838 579000 -9004.997 -9004.997 -9158.9546 -9158.9546 297.84154 297.84154 93172.217 93172.217 602.60709 602.60709 Loop time of 61.5923 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.109 hours/ns, 16.236 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.895 | 60.895 | 60.895 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087741 | 0.087741 | 0.087741 | 0.0 | 0.14 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.52839 | 0.52839 | 0.52839 | 0.0 | 0.86 Other | | 0.08088 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562442 ave 562442 max 562442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562442 Ave neighs/atom = 140.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.302607799895, Press = 1.87142884046083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 579000 -9004.997 -9004.997 -9158.9546 -9158.9546 297.84154 297.84154 93172.217 93172.217 602.60709 602.60709 580000 -9008.9695 -9008.9695 -9160.7128 -9160.7128 293.55774 293.55774 93171.297 93171.297 -1880.8041 -1880.8041 Loop time of 60.5939 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.832 hours/ns, 16.503 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.869 | 59.869 | 59.869 | 0.0 | 98.80 Neigh | 0.035446 | 0.035446 | 0.035446 | 0.0 | 0.06 Comm | 0.10703 | 0.10703 | 0.10703 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52171 | 0.52171 | 0.52171 | 0.0 | 0.86 Other | | 0.06058 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561706 ave 561706 max 561706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561706 Ave neighs/atom = 140.427 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.305298374713, Press = 1.94546063083421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 580000 -9008.9695 -9008.9695 -9160.7128 -9160.7128 293.55774 293.55774 93171.297 93171.297 -1880.8041 -1880.8041 581000 -9008.7109 -9008.7109 -9160.9168 -9160.9168 294.45254 294.45254 93240.743 93240.743 947.87263 947.87263 Loop time of 60.2015 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.723 hours/ns, 16.611 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.442 | 59.442 | 59.442 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12649 | 0.12649 | 0.12649 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.57238 | 0.57238 | 0.57238 | 0.0 | 0.95 Other | | 0.0604 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561810 ave 561810 max 561810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561810 Ave neighs/atom = 140.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.305350395487, Press = 1.93383774031836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 581000 -9008.7109 -9008.7109 -9160.9168 -9160.9168 294.45254 294.45254 93240.743 93240.743 947.87263 947.87263 582000 -9011.4187 -9011.4187 -9161.3502 -9161.3502 290.05273 290.05273 93138.872 93138.872 1105.9682 1105.9682 Loop time of 60.7073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.863 hours/ns, 16.472 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.2 | 60.2 | 60.2 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12645 | 0.12645 | 0.12645 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36007 | 0.36007 | 0.36007 | 0.0 | 0.59 Other | | 0.02044 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561440 ave 561440 max 561440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561440 Ave neighs/atom = 140.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.305346077813, Press = 1.90821125904943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 582000 -9011.4187 -9011.4187 -9161.3502 -9161.3502 290.05273 290.05273 93138.872 93138.872 1105.9682 1105.9682 583000 -9008.9477 -9008.9477 -9162.288 -9162.288 296.64722 296.64722 93172.469 93172.469 -2802.3751 -2802.3751 Loop time of 60.8105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.892 hours/ns, 16.445 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.174 | 60.174 | 60.174 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08693 | 0.08693 | 0.08693 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5088 | 0.5088 | 0.5088 | 0.0 | 0.84 Other | | 0.0405 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562182 ave 562182 max 562182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562182 Ave neighs/atom = 140.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.301789545193, Press = 1.91804766415602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 583000 -9008.9477 -9008.9477 -9162.288 -9162.288 296.64722 296.64722 93172.469 93172.469 -2802.3751 -2802.3751 584000 -9013.8547 -9013.8547 -9162.2191 -9162.2191 287.02111 287.02111 93205.647 93205.647 -683.56218 -683.56218 Loop time of 59.1778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.460 ns/day, 16.438 hours/ns, 16.898 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.539 | 58.539 | 58.539 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20688 | 0.20688 | 0.20688 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40141 | 0.40141 | 0.40141 | 0.0 | 0.68 Other | | 0.03067 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562004 ave 562004 max 562004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562004 Ave neighs/atom = 140.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.301438240912, Press = 1.91754897574774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 584000 -9013.8547 -9013.8547 -9162.2191 -9162.2191 287.02111 287.02111 93205.647 93205.647 -683.56218 -683.56218 585000 -9005.8019 -9005.8019 -9158.3196 -9158.3196 295.05572 295.05572 93123.504 93123.504 2105.8837 2105.8837 Loop time of 59.4321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.454 ns/day, 16.509 hours/ns, 16.826 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.586 | 58.586 | 58.586 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1569 | 0.1569 | 0.1569 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.60815 | 0.60815 | 0.60815 | 0.0 | 1.02 Other | | 0.08064 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561940 ave 561940 max 561940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561940 Ave neighs/atom = 140.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.300580325042, Press = 1.89164334975384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 585000 -9005.8019 -9005.8019 -9158.3196 -9158.3196 295.05572 295.05572 93123.504 93123.504 2105.8837 2105.8837 586000 -9012.7237 -9012.7237 -9164.05 -9164.05 292.75105 292.75105 93135.688 93135.688 -2239.3323 -2239.3323 Loop time of 55.9184 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.533 hours/ns, 17.883 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.43 | 55.43 | 55.43 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086756 | 0.086756 | 0.086756 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.381 | 0.381 | 0.381 | 0.0 | 0.68 Other | | 0.02035 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562172 ave 562172 max 562172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562172 Ave neighs/atom = 140.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.302272822958, Press = 1.92312645972652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 586000 -9012.7237 -9012.7237 -9164.05 -9164.05 292.75105 292.75105 93135.688 93135.688 -2239.3323 -2239.3323 587000 -9008.8409 -9008.8409 -9160.6979 -9160.6979 293.77762 293.77762 93156.68 93156.68 132.48212 132.48212 Loop time of 55.3922 on 1 procs for 1000 steps with 4000 atoms Performance: 1.560 ns/day, 15.387 hours/ns, 18.053 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.823 | 54.823 | 54.823 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086681 | 0.086681 | 0.086681 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4422 | 0.4422 | 0.4422 | 0.0 | 0.80 Other | | 0.04033 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562240 ave 562240 max 562240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562240 Ave neighs/atom = 140.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.300478134201, Press = 1.89188095763664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 587000 -9008.8409 -9008.8409 -9160.6979 -9160.6979 293.77762 293.77762 93156.68 93156.68 132.48212 132.48212 588000 -9010.1524 -9010.1524 -9160.5113 -9160.5113 290.8795 290.8795 93144.113 93144.113 1421.882 1421.882 Loop time of 51.2657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.685 ns/day, 14.240 hours/ns, 19.506 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.74 | 50.74 | 50.74 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16644 | 0.16644 | 0.16644 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31922 | 0.31922 | 0.31922 | 0.0 | 0.62 Other | | 0.04033 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561924 ave 561924 max 561924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561924 Ave neighs/atom = 140.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.299314439586, Press = 1.89703728566186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 588000 -9010.1524 -9010.1524 -9160.5113 -9160.5113 290.8795 290.8795 93144.113 93144.113 1421.882 1421.882 589000 -9005.8086 -9005.8086 -9159.71 -9159.71 297.73277 297.73277 93205.459 93205.459 2766.269 2766.269 Loop time of 48.8618 on 1 procs for 1000 steps with 4000 atoms Performance: 1.768 ns/day, 13.573 hours/ns, 20.466 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.371 | 48.371 | 48.371 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086766 | 0.086766 | 0.086766 | 0.0 | 0.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38351 | 0.38351 | 0.38351 | 0.0 | 0.78 Other | | 0.02038 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562230 ave 562230 max 562230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562230 Ave neighs/atom = 140.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.297838511582, Press = 1.87951522118586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 589000 -9005.8086 -9005.8086 -9159.71 -9159.71 297.73277 297.73277 93205.459 93205.459 2766.269 2766.269 590000 -9009.6796 -9009.6796 -9161.6394 -9161.6394 293.97656 293.97656 93219.532 93219.532 -2121.0003 -2121.0003 Loop time of 47.3093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.826 ns/day, 13.141 hours/ns, 21.138 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.771 | 46.771 | 46.771 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086878 | 0.086878 | 0.086878 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39083 | 0.39083 | 0.39083 | 0.0 | 0.83 Other | | 0.06048 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561532 ave 561532 max 561532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561532 Ave neighs/atom = 140.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.298177850006, Press = 1.91877389602716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 590000 -9009.6796 -9009.6796 -9161.6394 -9161.6394 293.97656 293.97656 93219.532 93219.532 -2121.0003 -2121.0003 591000 -9012.8304 -9012.8304 -9165.2253 -9165.2253 294.81831 294.81831 93120.857 93120.857 2192.6279 2192.6279 Loop time of 43.4871 on 1 procs for 1000 steps with 4000 atoms Performance: 1.987 ns/day, 12.080 hours/ns, 22.995 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.978 | 42.978 | 42.978 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067402 | 0.067402 | 0.067402 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42106 | 0.42106 | 0.42106 | 0.0 | 0.97 Other | | 0.02073 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561488 ave 561488 max 561488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561488 Ave neighs/atom = 140.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.299404482156, Press = 1.88678181084467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 591000 -9012.8304 -9012.8304 -9165.2253 -9165.2253 294.81831 294.81831 93120.857 93120.857 2192.6279 2192.6279 592000 -9012.3556 -9012.3556 -9163.714 -9163.714 292.813 292.813 93245.138 93245.138 -2916.4325 -2916.4325 Loop time of 40.0393 on 1 procs for 1000 steps with 4000 atoms Performance: 2.158 ns/day, 11.122 hours/ns, 24.975 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.614 | 39.614 | 39.614 | 0.0 | 98.94 Neigh | 0.03818 | 0.03818 | 0.03818 | 0.0 | 0.10 Comm | 0.067312 | 0.067312 | 0.067312 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29934 | 0.29934 | 0.29934 | 0.0 | 0.75 Other | | 0.02056 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561476 ave 561476 max 561476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561476 Ave neighs/atom = 140.369 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.301980683296, Press = 1.84869758440094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 592000 -9012.3556 -9012.3556 -9163.714 -9163.714 292.813 292.813 93245.138 93245.138 -2916.4325 -2916.4325 593000 -9007.3227 -9007.3227 -9158.9764 -9158.9764 293.38448 293.38448 93209.857 93209.857 -134.16062 -134.16062 Loop time of 40.9634 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.379 hours/ns, 24.412 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.533 | 40.533 | 40.533 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087362 | 0.087362 | 0.087362 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30232 | 0.30232 | 0.30232 | 0.0 | 0.74 Other | | 0.04063 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561422 ave 561422 max 561422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561422 Ave neighs/atom = 140.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.303558088752, Press = 1.90319366021973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 593000 -9007.3227 -9007.3227 -9158.9764 -9158.9764 293.38448 293.38448 93209.857 93209.857 -134.16062 -134.16062 594000 -9010.7529 -9010.7529 -9161.5882 -9161.5882 291.8012 291.8012 93155.342 93155.342 2050.6171 2050.6171 Loop time of 36.7002 on 1 procs for 1000 steps with 4000 atoms Performance: 2.354 ns/day, 10.195 hours/ns, 27.248 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.313 | 36.313 | 36.313 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067485 | 0.067485 | 0.067485 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2793 | 0.2793 | 0.2793 | 0.0 | 0.76 Other | | 0.04079 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561684 ave 561684 max 561684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561684 Ave neighs/atom = 140.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.303826002642, Press = 1.87989577597844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 594000 -9010.7529 -9010.7529 -9161.5882 -9161.5882 291.8012 291.8012 93155.342 93155.342 2050.6171 2050.6171 595000 -9012.1615 -9012.1615 -9162.9065 -9162.9065 291.62651 291.62651 93181.137 93181.137 524.60176 524.60176 Loop time of 40.6292 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.286 hours/ns, 24.613 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.25 | 40.25 | 40.25 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06745 | 0.06745 | 0.06745 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27128 | 0.27128 | 0.27128 | 0.0 | 0.67 Other | | 0.04038 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562318 ave 562318 max 562318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562318 Ave neighs/atom = 140.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.305034870009, Press = 1.79749156114463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 595000 -9012.1615 -9012.1615 -9162.9065 -9162.9065 291.62651 291.62651 93181.137 93181.137 524.60176 524.60176 596000 -9009.8388 -9009.8388 -9161.077 -9161.077 292.5807 292.5807 93183.513 93183.513 654.1083 654.1083 Loop time of 46.9202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.841 ns/day, 13.033 hours/ns, 21.313 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.441 | 46.441 | 46.441 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097263 | 0.097263 | 0.097263 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36121 | 0.36121 | 0.36121 | 0.0 | 0.77 Other | | 0.02106 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561800 ave 561800 max 561800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561800 Ave neighs/atom = 140.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.305421907728, Press = 1.86167226732976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 596000 -9009.8388 -9009.8388 -9161.077 -9161.077 292.5807 292.5807 93183.513 93183.513 654.1083 654.1083 597000 -9014.9306 -9014.9306 -9163.5789 -9163.5789 287.57032 287.57032 93141.398 93141.398 1453.3843 1453.3843 Loop time of 49.416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.727 hours/ns, 20.236 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.004 | 49.004 | 49.004 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067225 | 0.067225 | 0.067225 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32406 | 0.32406 | 0.32406 | 0.0 | 0.66 Other | | 0.02082 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561614 ave 561614 max 561614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561614 Ave neighs/atom = 140.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.304710264983, Press = 1.86560795680992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 597000 -9014.9306 -9014.9306 -9163.5789 -9163.5789 287.57032 287.57032 93141.398 93141.398 1453.3843 1453.3843 598000 -9010.3248 -9010.3248 -9159.5067 -9159.5067 288.60262 288.60262 93152.082 93152.082 1642.5143 1642.5143 Loop time of 46.7391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.983 hours/ns, 21.395 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.228 | 46.228 | 46.228 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087885 | 0.087885 | 0.087885 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38293 | 0.38293 | 0.38293 | 0.0 | 0.82 Other | | 0.04063 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562192 ave 562192 max 562192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562192 Ave neighs/atom = 140.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.302885599355, Press = 1.84265722507532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 598000 -9010.3248 -9010.3248 -9159.5067 -9159.5067 288.60262 288.60262 93152.082 93152.082 1642.5143 1642.5143 599000 -9014.4214 -9014.4214 -9164.4091 -9164.4091 290.16138 290.16138 93172.074 93172.074 -165.54236 -165.54236 Loop time of 48.3055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.789 ns/day, 13.418 hours/ns, 20.702 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.875 | 47.875 | 47.875 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06712 | 0.06712 | 0.06712 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3023 | 0.3023 | 0.3023 | 0.0 | 0.63 Other | | 0.06067 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562040 ave 562040 max 562040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562040 Ave neighs/atom = 140.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.299816666489, Press = 1.83242529952792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 599000 -9014.4214 -9014.4214 -9164.4091 -9164.4091 290.16138 290.16138 93172.074 93172.074 -165.54236 -165.54236 600000 -9009.5722 -9009.5722 -9161.9439 -9161.9439 294.77348 294.77348 93304.885 93304.885 -2166.5959 -2166.5959 Loop time of 46.9586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.044 hours/ns, 21.295 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.549 | 46.549 | 46.549 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066767 | 0.066767 | 0.066767 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29255 | 0.29255 | 0.29255 | 0.0 | 0.62 Other | | 0.05073 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562042 ave 562042 max 562042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562042 Ave neighs/atom = 140.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.298157921689, Press = 1.79985186996166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 600000 -9009.5722 -9009.5722 -9161.9439 -9161.9439 294.77348 294.77348 93304.885 93304.885 -2166.5959 -2166.5959 601000 -9005.5314 -9005.5314 -9157.1799 -9157.1799 293.3743 293.3743 93151.028 93151.028 1884.7844 1884.7844 Loop time of 55.0334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.570 ns/day, 15.287 hours/ns, 18.171 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.383 | 54.383 | 54.383 | 0.0 | 98.82 Neigh | 0.03706 | 0.03706 | 0.03706 | 0.0 | 0.07 Comm | 0.087845 | 0.087845 | 0.087845 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46441 | 0.46441 | 0.46441 | 0.0 | 0.84 Other | | 0.06052 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561814 ave 561814 max 561814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561814 Ave neighs/atom = 140.453 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.297924335481, Press = 1.8481130095797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 601000 -9005.5314 -9005.5314 -9157.1799 -9157.1799 293.3743 293.3743 93151.028 93151.028 1884.7844 1884.7844 602000 -9014.0441 -9014.0441 -9164.139 -9164.139 290.3686 290.3686 93123.787 93123.787 1021.3106 1021.3106 Loop time of 56.6892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.747 hours/ns, 17.640 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.009 | 56.009 | 56.009 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12745 | 0.12745 | 0.12745 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49241 | 0.49241 | 0.49241 | 0.0 | 0.87 Other | | 0.06064 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562020 ave 562020 max 562020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562020 Ave neighs/atom = 140.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.299844174841, Press = 1.84229546501172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 602000 -9014.0441 -9014.0441 -9164.139 -9164.139 290.3686 290.3686 93123.787 93123.787 1021.3106 1021.3106 603000 -9016.6998 -9016.6998 -9166.486 -9166.486 289.77168 289.77168 93270.603 93270.603 -1823.1647 -1823.1647 Loop time of 57.3345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.926 hours/ns, 17.442 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.773 | 56.773 | 56.773 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11723 | 0.11723 | 0.11723 | 0.0 | 0.20 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.40333 | 0.40333 | 0.40333 | 0.0 | 0.70 Other | | 0.04058 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562058 ave 562058 max 562058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562058 Ave neighs/atom = 140.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.298999183519, Press = 1.82063839735229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 603000 -9016.6998 -9016.6998 -9166.486 -9166.486 289.77168 289.77168 93270.603 93270.603 -1823.1647 -1823.1647 604000 -9011.6878 -9011.6878 -9164.0079 -9164.0079 294.67359 294.67359 93191.577 93191.577 -2011.1633 -2011.1633 Loop time of 57.0586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.514 ns/day, 15.850 hours/ns, 17.526 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.496 | 56.496 | 56.496 | 0.0 | 99.01 Neigh | 0.03638 | 0.03638 | 0.03638 | 0.0 | 0.06 Comm | 0.087288 | 0.087288 | 0.087288 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4042 | 0.4042 | 0.4042 | 0.0 | 0.71 Other | | 0.03437 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561868 ave 561868 max 561868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561868 Ave neighs/atom = 140.467 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.296087552091, Press = 1.84710612610601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 604000 -9011.6878 -9011.6878 -9164.0079 -9164.0079 294.67359 294.67359 93191.577 93191.577 -2011.1633 -2011.1633 605000 -9014.7081 -9014.7081 -9167.0662 -9167.0662 294.74698 294.74698 93215.807 93215.807 4627.8708 4627.8708 Loop time of 56.1363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.539 ns/day, 15.593 hours/ns, 17.814 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.684 | 55.684 | 55.684 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08753 | 0.08753 | 0.08753 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30364 | 0.30364 | 0.30364 | 0.0 | 0.54 Other | | 0.0609 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561808 ave 561808 max 561808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561808 Ave neighs/atom = 140.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.294196223334, Press = 1.84627890984128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 605000 -9014.7081 -9014.7081 -9167.0662 -9167.0662 294.74698 294.74698 93215.807 93215.807 4627.8708 4627.8708 606000 -9009.3675 -9009.3675 -9161.8879 -9161.8879 295.06103 295.06103 93220.475 93220.475 -2542.3931 -2542.3931 Loop time of 53.0195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.630 ns/day, 14.728 hours/ns, 18.861 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.523 | 52.523 | 52.523 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15752 | 0.15752 | 0.15752 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27786 | 0.27786 | 0.27786 | 0.0 | 0.52 Other | | 0.06071 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561674 ave 561674 max 561674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561674 Ave neighs/atom = 140.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.293489749279, Press = 1.80301242076912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 606000 -9009.3675 -9009.3675 -9161.8879 -9161.8879 295.06103 295.06103 93220.475 93220.475 -2542.3931 -2542.3931 607000 -9015.5146 -9015.5146 -9166.2788 -9166.2788 291.66353 291.66353 93193.49 93193.49 2020.1443 2020.1443 Loop time of 50.5927 on 1 procs for 1000 steps with 4000 atoms Performance: 1.708 ns/day, 14.054 hours/ns, 19.766 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.041 | 50.041 | 50.041 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087631 | 0.087631 | 0.087631 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40346 | 0.40346 | 0.40346 | 0.0 | 0.80 Other | | 0.06053 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561690 ave 561690 max 561690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561690 Ave neighs/atom = 140.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.294160628674, Press = 1.85353780424225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 607000 -9015.5146 -9015.5146 -9166.2788 -9166.2788 291.66353 291.66353 93193.49 93193.49 2020.1443 2020.1443 608000 -9010.7823 -9010.7823 -9166.7421 -9166.7421 301.71469 301.71469 93322.414 93322.414 184.79195 184.79195 Loop time of 48.7343 on 1 procs for 1000 steps with 4000 atoms Performance: 1.773 ns/day, 13.537 hours/ns, 20.519 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.202 | 48.202 | 48.202 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077571 | 0.077571 | 0.077571 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41424 | 0.41424 | 0.41424 | 0.0 | 0.85 Other | | 0.0409 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561896 ave 561896 max 561896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561896 Ave neighs/atom = 140.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.291472104391, Press = 1.78397479207612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 608000 -9010.7823 -9010.7823 -9166.7421 -9166.7421 301.71469 301.71469 93322.414 93322.414 184.79195 184.79195 609000 -9015.2729 -9015.2729 -9167.68 -9167.68 294.84185 294.84185 93283.579 93283.579 -370.36708 -370.36708 Loop time of 47.5466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.207 hours/ns, 21.032 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.913 | 46.913 | 46.913 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14793 | 0.14793 | 0.14793 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42462 | 0.42462 | 0.42462 | 0.0 | 0.89 Other | | 0.06093 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560832 ave 560832 max 560832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560832 Ave neighs/atom = 140.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.29184489111, Press = 1.79087169894078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 609000 -9015.2729 -9015.2729 -9167.68 -9167.68 294.84185 294.84185 93283.579 93283.579 -370.36708 -370.36708 610000 -9013.2151 -9013.2151 -9166.882 -9166.882 297.27905 297.27905 93104.781 93104.781 2219.6381 2219.6381 Loop time of 47.9073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.803 ns/day, 13.308 hours/ns, 20.874 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.357 | 47.357 | 47.357 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067342 | 0.067342 | 0.067342 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38245 | 0.38245 | 0.38245 | 0.0 | 0.80 Other | | 0.1007 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561186 ave 561186 max 561186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561186 Ave neighs/atom = 140.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.291453065175, Press = 1.81022482144987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 610000 -9013.2151 -9013.2151 -9166.882 -9166.882 297.27905 297.27905 93104.781 93104.781 2219.6381 2219.6381 611000 -9015.5345 -9015.5345 -9165.5947 -9165.5947 290.30154 290.30154 93221.602 93221.602 -1919.8995 -1919.8995 Loop time of 45.8693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.884 ns/day, 12.741 hours/ns, 21.801 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.242 | 45.242 | 45.242 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086922 | 0.086922 | 0.086922 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45188 | 0.45188 | 0.45188 | 0.0 | 0.99 Other | | 0.08875 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562546 ave 562546 max 562546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562546 Ave neighs/atom = 140.637 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.294581124761, Press = 1.79609668561984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 611000 -9015.5345 -9015.5345 -9165.5947 -9165.5947 290.30154 290.30154 93221.602 93221.602 -1919.8995 -1919.8995 612000 -9012.6595 -9012.6595 -9165.2497 -9165.2497 295.19598 295.19598 93232.386 93232.386 563.72994 563.72994 Loop time of 39.79 on 1 procs for 1000 steps with 4000 atoms Performance: 2.171 ns/day, 11.053 hours/ns, 25.132 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.349 | 39.349 | 39.349 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08768 | 0.08768 | 0.08768 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31234 | 0.31234 | 0.31234 | 0.0 | 0.78 Other | | 0.04062 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561510 ave 561510 max 561510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561510 Ave neighs/atom = 140.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.294735373005, Press = 1.78321883389874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 612000 -9012.6595 -9012.6595 -9165.2497 -9165.2497 295.19598 295.19598 93232.386 93232.386 563.72994 563.72994 613000 -9017.1705 -9017.1705 -9166.7852 -9166.7852 289.43984 289.43984 93185.782 93185.782 1278.7169 1278.7169 Loop time of 40.1331 on 1 procs for 1000 steps with 4000 atoms Performance: 2.153 ns/day, 11.148 hours/ns, 24.917 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.756 | 39.756 | 39.756 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067616 | 0.067616 | 0.067616 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28815 | 0.28815 | 0.28815 | 0.0 | 0.72 Other | | 0.02083 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561368 ave 561368 max 561368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561368 Ave neighs/atom = 140.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.293195033114, Press = 1.80050886952243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 613000 -9017.1705 -9017.1705 -9166.7852 -9166.7852 289.43984 289.43984 93185.782 93185.782 1278.7169 1278.7169 614000 -9014.8445 -9014.8445 -9166.7883 -9166.7883 293.94567 293.94567 93176.483 93176.483 -2890.6312 -2890.6312 Loop time of 40.4735 on 1 procs for 1000 steps with 4000 atoms Performance: 2.135 ns/day, 11.243 hours/ns, 24.708 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.019 | 40.019 | 40.019 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087573 | 0.087573 | 0.087573 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32661 | 0.32661 | 0.32661 | 0.0 | 0.81 Other | | 0.04072 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561896 ave 561896 max 561896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561896 Ave neighs/atom = 140.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.293051662528, Press = 1.75330647076756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 614000 -9014.8445 -9014.8445 -9166.7883 -9166.7883 293.94567 293.94567 93176.483 93176.483 -2890.6312 -2890.6312 615000 -9018.8297 -9018.8297 -9169.908 -9169.908 292.27131 292.27131 93300.813 93300.813 -2261.3434 -2261.3434 Loop time of 36.1849 on 1 procs for 1000 steps with 4000 atoms Performance: 2.388 ns/day, 10.051 hours/ns, 27.636 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.84 | 35.84 | 35.84 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047489 | 0.047489 | 0.047489 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25711 | 0.25711 | 0.25711 | 0.0 | 0.71 Other | | 0.04068 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562016 ave 562016 max 562016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562016 Ave neighs/atom = 140.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.292959528108, Press = 1.79167888992665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 615000 -9018.8297 -9018.8297 -9169.908 -9169.908 292.27131 292.27131 93300.813 93300.813 -2261.3434 -2261.3434 616000 -9015.3694 -9015.3694 -9167.9617 -9167.9617 295.20022 295.20022 93321.932 93321.932 -2575.9028 -2575.9028 Loop time of 37.5104 on 1 procs for 1000 steps with 4000 atoms Performance: 2.303 ns/day, 10.420 hours/ns, 26.659 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.08 | 37.08 | 37.08 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087901 | 0.087901 | 0.087901 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28209 | 0.28209 | 0.28209 | 0.0 | 0.75 Other | | 0.06069 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561162 ave 561162 max 561162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561162 Ave neighs/atom = 140.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.292512927828, Press = 1.77081268294028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 616000 -9015.3694 -9015.3694 -9167.9617 -9167.9617 295.20022 295.20022 93321.932 93321.932 -2575.9028 -2575.9028 617000 -9017.6625 -9017.6625 -9166.7998 -9166.7998 288.51614 288.51614 93260.817 93260.817 1892.6322 1892.6322 Loop time of 41.3268 on 1 procs for 1000 steps with 4000 atoms Performance: 2.091 ns/day, 11.480 hours/ns, 24.197 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.915 | 40.915 | 40.915 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047562 | 0.047562 | 0.047562 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32394 | 0.32394 | 0.32394 | 0.0 | 0.78 Other | | 0.04064 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561112 ave 561112 max 561112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561112 Ave neighs/atom = 140.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.290840972047, Press = 1.78246196812909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 617000 -9017.6625 -9017.6625 -9166.7998 -9166.7998 288.51614 288.51614 93260.817 93260.817 1892.6322 1892.6322 618000 -9014.1284 -9014.1284 -9166.5457 -9166.5457 294.86165 294.86165 93333.198 93333.198 -100.05973 -100.05973 Loop time of 37.1255 on 1 procs for 1000 steps with 4000 atoms Performance: 2.327 ns/day, 10.313 hours/ns, 26.936 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.63 | 36.63 | 36.63 | 0.0 | 98.67 Neigh | 0.039111 | 0.039111 | 0.039111 | 0.0 | 0.11 Comm | 0.14811 | 0.14811 | 0.14811 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28747 | 0.28747 | 0.28747 | 0.0 | 0.77 Other | | 0.02048 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561352 ave 561352 max 561352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561352 Ave neighs/atom = 140.338 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.289507903767, Press = 1.75343975769587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 618000 -9014.1284 -9014.1284 -9166.5457 -9166.5457 294.86165 294.86165 93333.198 93333.198 -100.05973 -100.05973 619000 -9018.0395 -9018.0395 -9166.5454 -9166.5454 287.29476 287.29476 93152.531 93152.531 -938.70068 -938.70068 Loop time of 39.0936 on 1 procs for 1000 steps with 4000 atoms Performance: 2.210 ns/day, 10.859 hours/ns, 25.580 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.64 | 38.64 | 38.64 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10872 | 0.10872 | 0.10872 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32463 | 0.32463 | 0.32463 | 0.0 | 0.83 Other | | 0.02065 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560934 ave 560934 max 560934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560934 Ave neighs/atom = 140.233 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.288224475749, Press = 1.75339343476277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 619000 -9018.0395 -9018.0395 -9166.5454 -9166.5454 287.29476 287.29476 93152.531 93152.531 -938.70068 -938.70068 620000 -9020.3124 -9020.3124 -9168.522 -9168.522 286.72153 286.72153 93248.398 93248.398 979.17467 979.17467 Loop time of 45.8657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.884 ns/day, 12.740 hours/ns, 21.803 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.349 | 45.349 | 45.349 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08822 | 0.08822 | 0.08822 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3764 | 0.3764 | 0.3764 | 0.0 | 0.82 Other | | 0.05165 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562088 ave 562088 max 562088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562088 Ave neighs/atom = 140.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.28782200937, Press = 1.71606170340433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 620000 -9020.3124 -9020.3124 -9168.522 -9168.522 286.72153 286.72153 93248.398 93248.398 979.17467 979.17467 621000 -9015.3926 -9015.3926 -9166.531 -9166.531 292.3875 292.3875 93257.899 93257.899 950.65747 950.65747 Loop time of 45.1956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.554 hours/ns, 22.126 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.753 | 44.753 | 44.753 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0873 | 0.0873 | 0.0873 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33494 | 0.33494 | 0.33494 | 0.0 | 0.74 Other | | 0.02063 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561390 ave 561390 max 561390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561390 Ave neighs/atom = 140.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.286069958501, Press = 1.80209207674758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 621000 -9015.3926 -9015.3926 -9166.531 -9166.531 292.3875 292.3875 93257.899 93257.899 950.65747 950.65747 622000 -9017.9082 -9017.9082 -9168.7157 -9168.7157 291.74739 291.74739 93266.804 93266.804 -476.79102 -476.79102 Loop time of 46.3635 on 1 procs for 1000 steps with 4000 atoms Performance: 1.864 ns/day, 12.879 hours/ns, 21.569 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.916 | 45.916 | 45.916 | 0.0 | 99.03 Neigh | 0.039403 | 0.039403 | 0.039403 | 0.0 | 0.08 Comm | 0.088745 | 0.088745 | 0.088745 | 0.0 | 0.19 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.2657 | 0.2657 | 0.2657 | 0.0 | 0.57 Other | | 0.05379 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561266 ave 561266 max 561266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561266 Ave neighs/atom = 140.316 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.282851995608, Press = 1.70380066502436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 622000 -9017.9082 -9017.9082 -9168.7157 -9168.7157 291.74739 291.74739 93266.804 93266.804 -476.79102 -476.79102 623000 -9018.6022 -9018.6022 -9168.2741 -9168.2741 289.55045 289.55045 93267.958 93267.958 -1031.8691 -1031.8691 Loop time of 43.7754 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.160 hours/ns, 22.844 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.222 | 43.222 | 43.222 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38412 | 0.38412 | 0.38412 | 0.0 | 0.88 Other | | 0.02082 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561692 ave 561692 max 561692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561692 Ave neighs/atom = 140.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.283214650257, Press = 1.77357047025442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 623000 -9018.6022 -9018.6022 -9168.2741 -9168.2741 289.55045 289.55045 93267.958 93267.958 -1031.8691 -1031.8691 624000 -9017.0258 -9017.0258 -9168.6411 -9168.6411 293.31023 293.31023 93314.892 93314.892 118.18162 118.18162 Loop time of 46.711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.850 ns/day, 12.975 hours/ns, 21.408 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.079 | 46.079 | 46.079 | 0.0 | 98.65 Neigh | 0.01863 | 0.01863 | 0.01863 | 0.0 | 0.04 Comm | 0.16788 | 0.16788 | 0.16788 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41478 | 0.41478 | 0.41478 | 0.0 | 0.89 Other | | 0.03057 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561490 ave 561490 max 561490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561490 Ave neighs/atom = 140.373 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.282974025937, Press = 1.71022974979253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 624000 -9017.0258 -9017.0258 -9168.6411 -9168.6411 293.31023 293.31023 93314.892 93314.892 118.18162 118.18162 625000 -9018.6209 -9018.6209 -9170.7497 -9170.7497 294.30352 294.30352 93291.307 93291.307 532.82815 532.82815 Loop time of 47.1931 on 1 procs for 1000 steps with 4000 atoms Performance: 1.831 ns/day, 13.109 hours/ns, 21.190 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.708 | 46.708 | 46.708 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10751 | 0.10751 | 0.10751 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33723 | 0.33723 | 0.33723 | 0.0 | 0.71 Other | | 0.04071 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561210 ave 561210 max 561210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561210 Ave neighs/atom = 140.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.279668772062, Press = 1.76369349741752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 625000 -9018.6209 -9018.6209 -9170.7497 -9170.7497 294.30352 294.30352 93291.307 93291.307 532.82815 532.82815 626000 -9018.8693 -9018.8693 -9169.1338 -9169.1338 290.69686 290.69686 93254.44 93254.44 -472.28015 -472.28015 Loop time of 43.4309 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.064 hours/ns, 23.025 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.939 | 42.939 | 42.939 | 0.0 | 98.87 Neigh | 0.036858 | 0.036858 | 0.036858 | 0.0 | 0.08 Comm | 0.108 | 0.108 | 0.108 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30584 | 0.30584 | 0.30584 | 0.0 | 0.70 Other | | 0.04074 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561384 ave 561384 max 561384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561384 Ave neighs/atom = 140.346 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.278006523238, Press = 1.71144716907664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 626000 -9018.8693 -9018.8693 -9169.1338 -9169.1338 290.69686 290.69686 93254.44 93254.44 -472.28015 -472.28015 627000 -9013.8226 -9013.8226 -9164.721 -9164.721 291.92314 291.92314 93241.391 93241.391 -11.914044 -11.914044 Loop time of 46.274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.867 ns/day, 12.854 hours/ns, 21.610 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.583 | 45.583 | 45.583 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17231 | 0.17231 | 0.17231 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.47689 | 0.47689 | 0.47689 | 0.0 | 1.03 Other | | 0.04188 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561566 ave 561566 max 561566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561566 Ave neighs/atom = 140.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.276449330964, Press = 1.7649804136717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 627000 -9013.8226 -9013.8226 -9164.721 -9164.721 291.92314 291.92314 93241.391 93241.391 -11.914044 -11.914044 628000 -9018.7492 -9018.7492 -9170.5396 -9170.5396 293.64873 293.64873 93242.11 93242.11 2369.3833 2369.3833 Loop time of 50.207 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.946 hours/ns, 19.918 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.733 | 49.733 | 49.733 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067465 | 0.067465 | 0.067465 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38563 | 0.38563 | 0.38563 | 0.0 | 0.77 Other | | 0.02066 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561698 ave 561698 max 561698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561698 Ave neighs/atom = 140.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.27753065067, Press = 1.73197960087142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 628000 -9018.7492 -9018.7492 -9170.5396 -9170.5396 293.64873 293.64873 93242.11 93242.11 2369.3833 2369.3833 629000 -9017.05 -9017.05 -9168.7217 -9168.7217 293.4192 293.4192 93272.356 93272.356 -1086.4711 -1086.4711 Loop time of 49.947 on 1 procs for 1000 steps with 4000 atoms Performance: 1.730 ns/day, 13.874 hours/ns, 20.021 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.456 | 49.456 | 49.456 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14742 | 0.14742 | 0.14742 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28248 | 0.28248 | 0.28248 | 0.0 | 0.57 Other | | 0.06072 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561470 ave 561470 max 561470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561470 Ave neighs/atom = 140.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.280569912434, Press = 1.74694276192308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 629000 -9017.05 -9017.05 -9168.7217 -9168.7217 293.4192 293.4192 93272.356 93272.356 -1086.4711 -1086.4711 630000 -9014.7846 -9014.7846 -9170.0948 -9170.0948 300.45816 300.45816 93267.926 93267.926 -2125.6085 -2125.6085 Loop time of 49.0663 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.630 hours/ns, 20.381 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.384 | 48.384 | 48.384 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12744 | 0.12744 | 0.12744 | 0.0 | 0.26 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.48379 | 0.48379 | 0.48379 | 0.0 | 0.99 Other | | 0.07106 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561202 ave 561202 max 561202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561202 Ave neighs/atom = 140.3 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.281413691209, Press = 1.72830280707054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 630000 -9014.7846 -9014.7846 -9170.0948 -9170.0948 300.45816 300.45816 93267.926 93267.926 -2125.6085 -2125.6085 631000 -9019.3738 -9019.3738 -9169.1986 -9169.1986 289.84627 289.84627 93213.935 93213.935 997.49846 997.49846 Loop time of 46.8986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.842 ns/day, 13.027 hours/ns, 21.323 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.49 | 46.49 | 46.49 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08694 | 0.08694 | 0.08694 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30158 | 0.30158 | 0.30158 | 0.0 | 0.64 Other | | 0.02052 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561456 ave 561456 max 561456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561456 Ave neighs/atom = 140.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.280135253768, Press = 1.73660519397008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 631000 -9019.3738 -9019.3738 -9169.1986 -9169.1986 289.84627 289.84627 93213.935 93213.935 997.49846 997.49846 632000 -9020.8116 -9020.8116 -9170.5826 -9170.5826 289.7421 289.7421 93317.367 93317.367 -2747.1353 -2747.1353 Loop time of 46.6553 on 1 procs for 1000 steps with 4000 atoms Performance: 1.852 ns/day, 12.960 hours/ns, 21.434 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.12 | 46.12 | 46.12 | 0.0 | 98.85 Neigh | 0.015937 | 0.015937 | 0.015937 | 0.0 | 0.03 Comm | 0.11743 | 0.11743 | 0.11743 | 0.0 | 0.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.34176 | 0.34176 | 0.34176 | 0.0 | 0.73 Other | | 0.06045 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561560 ave 561560 max 561560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561560 Ave neighs/atom = 140.39 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.278925141399, Press = 1.75901282122682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 632000 -9020.8116 -9020.8116 -9170.5826 -9170.5826 289.7421 289.7421 93317.367 93317.367 -2747.1353 -2747.1353 633000 -9020.577 -9020.577 -9173.0867 -9173.0867 295.0402 295.0402 93157.895 93157.895 1383.068 1383.068 Loop time of 48.696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.527 hours/ns, 20.536 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.228 | 48.228 | 48.228 | 0.0 | 99.04 Neigh | 0.037545 | 0.037545 | 0.037545 | 0.0 | 0.08 Comm | 0.067362 | 0.067362 | 0.067362 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34197 | 0.34197 | 0.34197 | 0.0 | 0.70 Other | | 0.0206 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561988 ave 561988 max 561988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561988 Ave neighs/atom = 140.497 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.275619955923, Press = 1.69997760485476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 633000 -9020.577 -9020.577 -9173.0867 -9173.0867 295.0402 295.0402 93157.895 93157.895 1383.068 1383.068 634000 -9017.2684 -9017.2684 -9173.0656 -9173.0656 301.40023 301.40023 93247.663 93247.663 1254.8183 1254.8183 Loop time of 53.0635 on 1 procs for 1000 steps with 4000 atoms Performance: 1.628 ns/day, 14.740 hours/ns, 18.845 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.476 | 52.476 | 52.476 | 0.0 | 98.89 Neigh | 0.038863 | 0.038863 | 0.038863 | 0.0 | 0.07 Comm | 0.067187 | 0.067187 | 0.067187 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46089 | 0.46089 | 0.46089 | 0.0 | 0.87 Other | | 0.02034 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561698 ave 561698 max 561698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561698 Ave neighs/atom = 140.424 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.276219450072, Press = 1.69269994123548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 634000 -9017.2684 -9017.2684 -9173.0656 -9173.0656 301.40023 301.40023 93247.663 93247.663 1254.8183 1254.8183 635000 -9023.4503 -9023.4503 -9172.8764 -9172.8764 289.0749 289.0749 93215.209 93215.209 -270.72665 -270.72665 Loop time of 54.3769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.105 hours/ns, 18.390 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.849 | 53.849 | 53.849 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047319 | 0.047319 | 0.047319 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43976 | 0.43976 | 0.43976 | 0.0 | 0.81 Other | | 0.04079 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561464 ave 561464 max 561464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561464 Ave neighs/atom = 140.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.274465706079, Press = 1.71439332116728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 635000 -9023.4503 -9023.4503 -9172.8764 -9172.8764 289.0749 289.0749 93215.209 93215.209 -270.72665 -270.72665 636000 -9018.4327 -9018.4327 -9170.7547 -9170.7547 294.67734 294.67734 93265.66 93265.66 -576.54849 -576.54849 Loop time of 54.9274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.258 hours/ns, 18.206 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.352 | 54.352 | 54.352 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1905 | 0.1905 | 0.1905 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34398 | 0.34398 | 0.34398 | 0.0 | 0.63 Other | | 0.04044 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561664 ave 561664 max 561664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561664 Ave neighs/atom = 140.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.272025548743, Press = 1.71152004679416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 636000 -9018.4327 -9018.4327 -9170.7547 -9170.7547 294.67734 294.67734 93265.66 93265.66 -576.54849 -576.54849 637000 -9020.9917 -9020.9917 -9171.6208 -9171.6208 291.4022 291.4022 93229.969 93229.969 1412.8072 1412.8072 Loop time of 46.9638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.046 hours/ns, 21.293 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.417 | 46.417 | 46.417 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14645 | 0.14645 | 0.14645 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34028 | 0.34028 | 0.34028 | 0.0 | 0.72 Other | | 0.06043 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561336 ave 561336 max 561336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561336 Ave neighs/atom = 140.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.270817435913, Press = 1.7537021558001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 637000 -9020.9917 -9020.9917 -9171.6208 -9171.6208 291.4022 291.4022 93229.969 93229.969 1412.8072 1412.8072 638000 -9022.6595 -9022.6595 -9173.807 -9173.807 292.40504 292.40504 93211.913 93211.913 -2006.029 -2006.029 Loop time of 49.9265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.731 ns/day, 13.868 hours/ns, 20.029 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.53 | 49.53 | 49.53 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066524 | 0.066524 | 0.066524 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3097 | 0.3097 | 0.3097 | 0.0 | 0.62 Other | | 0.02043 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561512 ave 561512 max 561512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561512 Ave neighs/atom = 140.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.269198424582, Press = 1.70485895816142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 638000 -9022.6595 -9022.6595 -9173.807 -9173.807 292.40504 292.40504 93211.913 93211.913 -2006.029 -2006.029 639000 -9021.0055 -9021.0055 -9173.5797 -9173.5797 295.16506 295.16506 93275.355 93275.355 -1996.0168 -1996.0168 Loop time of 48.3492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.787 ns/day, 13.430 hours/ns, 20.683 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.852 | 47.852 | 47.852 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086759 | 0.086759 | 0.086759 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35011 | 0.35011 | 0.35011 | 0.0 | 0.72 Other | | 0.06076 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561836 ave 561836 max 561836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561836 Ave neighs/atom = 140.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.269435252706, Press = 1.72312310970882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 639000 -9021.0055 -9021.0055 -9173.5797 -9173.5797 295.16506 295.16506 93275.355 93275.355 -1996.0168 -1996.0168 640000 -9025.8651 -9025.8651 -9176.5038 -9176.5038 291.42069 291.42069 93220.344 93220.344 -865.84811 -865.84811 Loop time of 48.1882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.793 ns/day, 13.386 hours/ns, 20.752 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.636 | 47.636 | 47.636 | 0.0 | 98.85 Neigh | 0.033471 | 0.033471 | 0.033471 | 0.0 | 0.07 Comm | 0.11804 | 0.11804 | 0.11804 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34048 | 0.34048 | 0.34048 | 0.0 | 0.71 Other | | 0.06033 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561778 ave 561778 max 561778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561778 Ave neighs/atom = 140.445 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.267526015142, Press = 1.64318809099722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 640000 -9025.8651 -9025.8651 -9176.5038 -9176.5038 291.42069 291.42069 93220.344 93220.344 -865.84811 -865.84811 641000 -9020.5074 -9020.5074 -9172.5612 -9172.5612 294.1584 294.1584 93219.491 93219.491 3333.7734 3333.7734 Loop time of 44.8339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.927 ns/day, 12.454 hours/ns, 22.305 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.382 | 44.382 | 44.382 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090142 | 0.090142 | 0.090142 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34147 | 0.34147 | 0.34147 | 0.0 | 0.76 Other | | 0.02072 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561632 ave 561632 max 561632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561632 Ave neighs/atom = 140.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266412814481, Press = 1.69532671530268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 641000 -9020.5074 -9020.5074 -9172.5612 -9172.5612 294.1584 294.1584 93219.491 93219.491 3333.7734 3333.7734 642000 -9026.0352 -9026.0352 -9175.9775 -9175.9775 290.07357 290.07357 93216.969 93216.969 2624.7364 2624.7364 Loop time of 43.1252 on 1 procs for 1000 steps with 4000 atoms Performance: 2.003 ns/day, 11.979 hours/ns, 23.188 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.737 | 42.737 | 42.737 | 0.0 | 99.10 Neigh | 0.038703 | 0.038703 | 0.038703 | 0.0 | 0.09 Comm | 0.087295 | 0.087295 | 0.087295 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2414 | 0.2414 | 0.2414 | 0.0 | 0.56 Other | | 0.02048 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561616 ave 561616 max 561616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561616 Ave neighs/atom = 140.404 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.263525691553, Press = 1.71523713722141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 642000 -9026.0352 -9026.0352 -9175.9775 -9175.9775 290.07357 290.07357 93216.969 93216.969 2624.7364 2624.7364 643000 -9020.0846 -9020.0846 -9172.5536 -9172.5536 294.96156 294.96156 93201.188 93201.188 533.42946 533.42946 Loop time of 44.5729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.381 hours/ns, 22.435 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.103 | 44.103 | 44.103 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048908 | 0.048908 | 0.048908 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38026 | 0.38026 | 0.38026 | 0.0 | 0.85 Other | | 0.0406 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561652 ave 561652 max 561652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561652 Ave neighs/atom = 140.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.261695105046, Press = 1.73053403161515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 643000 -9020.0846 -9020.0846 -9172.5536 -9172.5536 294.96156 294.96156 93201.188 93201.188 533.42946 533.42946 644000 -9023.6862 -9023.6862 -9174.5773 -9174.5773 291.90909 291.90909 93311.358 93311.358 40.1807 40.1807 Loop time of 48.6728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.520 hours/ns, 20.545 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.147 | 48.147 | 48.147 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065864 | 0.065864 | 0.065864 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43974 | 0.43974 | 0.43974 | 0.0 | 0.90 Other | | 0.02002 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561388 ave 561388 max 561388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561388 Ave neighs/atom = 140.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.261267451192, Press = 1.75234999801667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 644000 -9023.6862 -9023.6862 -9174.5773 -9174.5773 291.90909 291.90909 93311.358 93311.358 40.1807 40.1807 645000 -9022.5221 -9022.5221 -9173.7736 -9173.7736 292.60646 292.60646 93320.005 93320.005 -820.59647 -820.59647 Loop time of 47.9738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.326 hours/ns, 20.845 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.429 | 47.429 | 47.429 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10598 | 0.10598 | 0.10598 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37888 | 0.37888 | 0.37888 | 0.0 | 0.79 Other | | 0.06031 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561254 ave 561254 max 561254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561254 Ave neighs/atom = 140.314 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.260252721054, Press = 1.73807315052161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 645000 -9022.5221 -9022.5221 -9173.7736 -9173.7736 292.60646 292.60646 93320.005 93320.005 -820.59647 -820.59647 646000 -9024.5776 -9024.5776 -9175.2012 -9175.2012 291.39146 291.39146 93237.266 93237.266 1526.1375 1526.1375 Loop time of 48.3748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.786 ns/day, 13.437 hours/ns, 20.672 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.918 | 47.918 | 47.918 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086155 | 0.086155 | 0.086155 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33038 | 0.33038 | 0.33038 | 0.0 | 0.68 Other | | 0.04033 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560910 ave 560910 max 560910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560910 Ave neighs/atom = 140.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.260959321512, Press = 1.74426947877228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 646000 -9024.5776 -9024.5776 -9175.2012 -9175.2012 291.39146 291.39146 93237.266 93237.266 1526.1375 1526.1375 647000 -9015.9495 -9015.9495 -9171.5279 -9171.5279 300.97679 300.97679 93316.057 93316.057 -233.0164 -233.0164 Loop time of 48.1203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.795 ns/day, 13.367 hours/ns, 20.781 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.666 | 47.666 | 47.666 | 0.0 | 99.06 Neigh | 0.038 | 0.038 | 0.038 | 0.0 | 0.08 Comm | 0.08637 | 0.08637 | 0.08637 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31005 | 0.31005 | 0.31005 | 0.0 | 0.64 Other | | 0.0202 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561374 ave 561374 max 561374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561374 Ave neighs/atom = 140.344 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.262377039408, Press = 1.715843297811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 647000 -9015.9495 -9015.9495 -9171.5279 -9171.5279 300.97679 300.97679 93316.057 93316.057 -233.0164 -233.0164 648000 -9023.0494 -9023.0494 -9174.1942 -9174.1942 292.39989 292.39989 93202.478 93202.478 1667.581 1667.581 Loop time of 45.9125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.882 ns/day, 12.753 hours/ns, 21.781 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.447 | 45.447 | 45.447 | 0.0 | 98.99 Neigh | 0.03387 | 0.03387 | 0.03387 | 0.0 | 0.07 Comm | 0.06602 | 0.06602 | 0.06602 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32441 | 0.32441 | 0.32441 | 0.0 | 0.71 Other | | 0.04152 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561354 ave 561354 max 561354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561354 Ave neighs/atom = 140.339 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.264914045504, Press = 1.69183889008545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 648000 -9023.0494 -9023.0494 -9174.1942 -9174.1942 292.39989 292.39989 93202.478 93202.478 1667.581 1667.581 649000 -9026.9981 -9026.9981 -9176.239 -9176.239 288.71666 288.71666 93236.72 93236.72 2506.47 2506.47 Loop time of 47.0662 on 1 procs for 1000 steps with 4000 atoms Performance: 1.836 ns/day, 13.074 hours/ns, 21.247 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.498 | 46.498 | 46.498 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11691 | 0.11691 | 0.11691 | 0.0 | 0.25 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.38237 | 0.38237 | 0.38237 | 0.0 | 0.81 Other | | 0.0686 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561574 ave 561574 max 561574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561574 Ave neighs/atom = 140.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.262183403453, Press = 1.71371283678848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 649000 -9026.9981 -9026.9981 -9176.239 -9176.239 288.71666 288.71666 93236.72 93236.72 2506.47 2506.47 650000 -9019.9441 -9019.9441 -9170.8418 -9170.8418 291.92186 291.92186 93276.116 93276.116 -3600.9381 -3600.9381 Loop time of 47.1596 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.100 hours/ns, 21.205 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.53 | 46.53 | 46.53 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10579 | 0.10579 | 0.10579 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50229 | 0.50229 | 0.50229 | 0.0 | 1.07 Other | | 0.02098 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561430 ave 561430 max 561430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561430 Ave neighs/atom = 140.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.262063457827, Press = 1.67525596339302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 650000 -9019.9441 -9019.9441 -9170.8418 -9170.8418 291.92186 291.92186 93276.116 93276.116 -3600.9381 -3600.9381 651000 -9027.5659 -9027.5659 -9175.3535 -9175.3535 285.90508 285.90508 93279.905 93279.905 946.19238 946.19238 Loop time of 45.31 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.586 hours/ns, 22.070 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.866 | 44.866 | 44.866 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045568 | 0.045568 | 0.045568 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29796 | 0.29796 | 0.29796 | 0.0 | 0.66 Other | | 0.1001 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561196 ave 561196 max 561196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561196 Ave neighs/atom = 140.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.260336238043, Press = 1.74934799106734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 651000 -9027.5659 -9027.5659 -9175.3535 -9175.3535 285.90508 285.90508 93279.905 93279.905 946.19238 946.19238 652000 -9019.4531 -9019.4531 -9174.0463 -9174.0463 299.07104 299.07104 93285.766 93285.766 969.11134 969.11134 Loop time of 45.5826 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.662 hours/ns, 21.938 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.918 | 44.918 | 44.918 | 0.0 | 98.54 Neigh | 0.038962 | 0.038962 | 0.038962 | 0.0 | 0.09 Comm | 0.11425 | 0.11425 | 0.11425 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45104 | 0.45104 | 0.45104 | 0.0 | 0.99 Other | | 0.06 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561640 ave 561640 max 561640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561640 Ave neighs/atom = 140.41 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.260532221015, Press = 1.70568522983389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 652000 -9019.4531 -9019.4531 -9174.0463 -9174.0463 299.07104 299.07104 93285.766 93285.766 969.11134 969.11134 653000 -9027.9371 -9027.9371 -9177.9871 -9177.9871 290.28181 290.28181 93288.177 93288.177 -4400.4984 -4400.4984 Loop time of 44.8792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.925 ns/day, 12.466 hours/ns, 22.282 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.286 | 44.286 | 44.286 | 0.0 | 98.68 Neigh | 0.037728 | 0.037728 | 0.037728 | 0.0 | 0.08 Comm | 0.12605 | 0.12605 | 0.12605 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34908 | 0.34908 | 0.34908 | 0.0 | 0.78 Other | | 0.08011 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561724 ave 561724 max 561724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561724 Ave neighs/atom = 140.431 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.258257812348, Press = 1.67048399777085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 653000 -9027.9371 -9027.9371 -9177.9871 -9177.9871 290.28181 290.28181 93288.177 93288.177 -4400.4984 -4400.4984 654000 -9023.7791 -9023.7791 -9172.8968 -9172.8968 288.47818 288.47818 93277.917 93277.917 -1894.5042 -1894.5042 Loop time of 45.3508 on 1 procs for 1000 steps with 4000 atoms Performance: 1.905 ns/day, 12.597 hours/ns, 22.050 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.974 | 44.974 | 44.974 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086018 | 0.086018 | 0.086018 | 0.0 | 0.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25103 | 0.25103 | 0.25103 | 0.0 | 0.55 Other | | 0.04022 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560946 ave 560946 max 560946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560946 Ave neighs/atom = 140.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.257006563263, Press = 1.6905561055639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 654000 -9023.7791 -9023.7791 -9172.8968 -9172.8968 288.47818 288.47818 93277.917 93277.917 -1894.5042 -1894.5042 655000 -9032.7955 -9032.7955 -9178.6638 -9178.6638 282.19215 282.19215 93265.577 93265.577 403.7019 403.7019 Loop time of 43.1536 on 1 procs for 1000 steps with 4000 atoms Performance: 2.002 ns/day, 11.987 hours/ns, 23.173 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.625 | 42.625 | 42.625 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10701 | 0.10701 | 0.10701 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38065 | 0.38065 | 0.38065 | 0.0 | 0.88 Other | | 0.04042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561412 ave 561412 max 561412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561412 Ave neighs/atom = 140.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.255000270121, Press = 1.70592580826247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 655000 -9032.7955 -9032.7955 -9178.6638 -9178.6638 282.19215 282.19215 93265.577 93265.577 403.7019 403.7019 656000 -9023.4394 -9023.4394 -9174.9371 -9174.9371 293.08256 293.08256 93146.249 93146.249 264.65686 264.65686 Loop time of 42.4841 on 1 procs for 1000 steps with 4000 atoms Performance: 2.034 ns/day, 11.801 hours/ns, 23.538 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.919 | 41.919 | 41.919 | 0.0 | 98.67 Neigh | 0.037403 | 0.037403 | 0.037403 | 0.0 | 0.09 Comm | 0.16692 | 0.16692 | 0.16692 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32022 | 0.32022 | 0.32022 | 0.0 | 0.75 Other | | 0.04019 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561740 ave 561740 max 561740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561740 Ave neighs/atom = 140.435 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.252526326674, Press = 1.67879996828089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 656000 -9023.4394 -9023.4394 -9174.9371 -9174.9371 293.08256 293.08256 93146.249 93146.249 264.65686 264.65686 657000 -9026.6509 -9026.6509 -9176.6125 -9176.6125 290.11102 290.11102 93284.553 93284.553 394.12075 394.12075 Loop time of 42.6834 on 1 procs for 1000 steps with 4000 atoms Performance: 2.024 ns/day, 11.856 hours/ns, 23.428 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.214 | 42.214 | 42.214 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14686 | 0.14686 | 0.14686 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30154 | 0.30154 | 0.30154 | 0.0 | 0.71 Other | | 0.0208 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562130 ave 562130 max 562130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562130 Ave neighs/atom = 140.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.250756509936, Press = 1.73198384926567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 657000 -9026.6509 -9026.6509 -9176.6125 -9176.6125 290.11102 290.11102 93284.553 93284.553 394.12075 394.12075 658000 -9025.5248 -9025.5248 -9176.4986 -9176.4986 292.06901 292.06901 93247.007 93247.007 77.666297 77.666297 Loop time of 46.3851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.863 ns/day, 12.885 hours/ns, 21.559 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.886 | 45.886 | 45.886 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11636 | 0.11636 | 0.11636 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34243 | 0.34243 | 0.34243 | 0.0 | 0.74 Other | | 0.04037 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561088 ave 561088 max 561088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561088 Ave neighs/atom = 140.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.24932559658, Press = 1.70877814807037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 658000 -9025.5248 -9025.5248 -9176.4986 -9176.4986 292.06901 292.06901 93247.007 93247.007 77.666297 77.666297 659000 -9022.2272 -9022.2272 -9176.1088 -9176.1088 297.69448 297.69448 93198.359 93198.359 -1115.6728 -1115.6728 Loop time of 51.4259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.285 hours/ns, 19.445 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.039 | 51.039 | 51.039 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086311 | 0.086311 | 0.086311 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26055 | 0.26055 | 0.26055 | 0.0 | 0.51 Other | | 0.04044 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561378 ave 561378 max 561378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561378 Ave neighs/atom = 140.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.24637357278, Press = 1.70959160298554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 659000 -9022.2272 -9022.2272 -9176.1088 -9176.1088 297.69448 297.69448 93198.359 93198.359 -1115.6728 -1115.6728 660000 -9023.2769 -9023.2769 -9174.916 -9174.916 293.35628 293.35628 93250.684 93250.684 172.70072 172.70072 Loop time of 50.3291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.717 ns/day, 13.980 hours/ns, 19.869 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.862 | 49.862 | 49.862 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10667 | 0.10667 | 0.10667 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3407 | 0.3407 | 0.3407 | 0.0 | 0.68 Other | | 0.02013 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561656 ave 561656 max 561656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561656 Ave neighs/atom = 140.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.246740945129, Press = 1.66444255757932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 660000 -9023.2769 -9023.2769 -9174.916 -9174.916 293.35628 293.35628 93250.684 93250.684 172.70072 172.70072 661000 -9025.8458 -9025.8458 -9177.4187 -9177.4187 293.22818 293.22818 93196.167 93196.167 569.85093 569.85093 Loop time of 48.285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.789 ns/day, 13.412 hours/ns, 20.710 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.758 | 47.758 | 47.758 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12669 | 0.12669 | 0.12669 | 0.0 | 0.26 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33995 | 0.33995 | 0.33995 | 0.0 | 0.70 Other | | 0.06052 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561602 ave 561602 max 561602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561602 Ave neighs/atom = 140.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.250207927368, Press = 1.6707247612345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 661000 -9025.8458 -9025.8458 -9177.4187 -9177.4187 293.22818 293.22818 93196.167 93196.167 569.85093 569.85093 662000 -9022.4023 -9022.4023 -9175.6031 -9175.6031 296.37728 296.37728 93211.968 93211.968 1016.2053 1016.2053 Loop time of 49.3085 on 1 procs for 1000 steps with 4000 atoms Performance: 1.752 ns/day, 13.697 hours/ns, 20.280 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.639 | 48.639 | 48.639 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1368 | 0.1368 | 0.1368 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49241 | 0.49241 | 0.49241 | 0.0 | 1.00 Other | | 0.04042 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561676 ave 561676 max 561676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561676 Ave neighs/atom = 140.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.250953272472, Press = 1.7010263889792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 662000 -9022.4023 -9022.4023 -9175.6031 -9175.6031 296.37728 296.37728 93211.968 93211.968 1016.2053 1016.2053 663000 -9027.7905 -9027.7905 -9178.5364 -9178.5364 291.62802 291.62802 93245.028 93245.028 -571.62553 -571.62553 Loop time of 45.723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.701 hours/ns, 21.871 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.23 | 45.23 | 45.23 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1068 | 0.1068 | 0.1068 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32617 | 0.32617 | 0.32617 | 0.0 | 0.71 Other | | 0.06047 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561702 ave 561702 max 561702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561702 Ave neighs/atom = 140.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.247563677133, Press = 1.67650083349971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 663000 -9027.7905 -9027.7905 -9178.5364 -9178.5364 291.62802 291.62802 93245.028 93245.028 -571.62553 -571.62553 664000 -9019.9667 -9019.9667 -9174.4299 -9174.4299 298.81955 298.81955 93190.221 93190.221 2103.8288 2103.8288 Loop time of 44.5907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.386 hours/ns, 22.426 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.913 | 43.913 | 43.913 | 0.0 | 98.48 Neigh | 0.038594 | 0.038594 | 0.038594 | 0.0 | 0.09 Comm | 0.10689 | 0.10689 | 0.10689 | 0.0 | 0.24 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.41202 | 0.41202 | 0.41202 | 0.0 | 0.92 Other | | 0.1203 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561808 ave 561808 max 561808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561808 Ave neighs/atom = 140.452 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.248531447674, Press = 1.64820189447551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 664000 -9019.9667 -9019.9667 -9174.4299 -9174.4299 298.81955 298.81955 93190.221 93190.221 2103.8288 2103.8288 665000 -9026.627 -9026.627 -9179.6972 -9179.6972 296.12465 296.12465 93248.608 93248.608 519.96594 519.96594 Loop time of 42.3154 on 1 procs for 1000 steps with 4000 atoms Performance: 2.042 ns/day, 11.754 hours/ns, 23.632 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.757 | 41.757 | 41.757 | 0.0 | 98.68 Neigh | 0.038909 | 0.038909 | 0.038909 | 0.0 | 0.09 Comm | 0.13711 | 0.13711 | 0.13711 | 0.0 | 0.32 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.36228 | 0.36228 | 0.36228 | 0.0 | 0.86 Other | | 0.02058 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561034 ave 561034 max 561034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561034 Ave neighs/atom = 140.258 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.250373684792, Press = 1.67408695321455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 665000 -9026.627 -9026.627 -9179.6972 -9179.6972 296.12465 296.12465 93248.608 93248.608 519.96594 519.96594 666000 -9026.5578 -9026.5578 -9178.4037 -9178.4037 293.75607 293.75607 93244.928 93244.928 -735.70606 -735.70606 Loop time of 44.7379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.931 ns/day, 12.427 hours/ns, 22.352 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.308 | 44.308 | 44.308 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066588 | 0.066588 | 0.066588 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32229 | 0.32229 | 0.32229 | 0.0 | 0.72 Other | | 0.04054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561200 ave 561200 max 561200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561200 Ave neighs/atom = 140.3 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.250328142269, Press = 1.61742247297792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 666000 -9026.5578 -9026.5578 -9178.4037 -9178.4037 293.75607 293.75607 93244.928 93244.928 -735.70606 -735.70606 667000 -9023.7795 -9023.7795 -9176.5805 -9176.5805 295.60391 295.60391 93286.721 93286.721 -2321.048 -2321.048 Loop time of 44.5385 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.372 hours/ns, 22.452 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.082 | 44.082 | 44.082 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087036 | 0.087036 | 0.087036 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33309 | 0.33309 | 0.33309 | 0.0 | 0.75 Other | | 0.03621 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561418 ave 561418 max 561418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561418 Ave neighs/atom = 140.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.248647804951, Press = 1.67848328112901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 667000 -9023.7795 -9023.7795 -9176.5805 -9176.5805 295.60391 295.60391 93286.721 93286.721 -2321.048 -2321.048 668000 -9027.737 -9027.737 -9174.8911 -9174.8911 284.67952 284.67952 93283.722 93283.722 -5060.164 -5060.164 Loop time of 40.4158 on 1 procs for 1000 steps with 4000 atoms Performance: 2.138 ns/day, 11.227 hours/ns, 24.743 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.045 | 40.045 | 40.045 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04662 | 0.04662 | 0.04662 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2835 | 0.2835 | 0.2835 | 0.0 | 0.70 Other | | 0.04024 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560986 ave 560986 max 560986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560986 Ave neighs/atom = 140.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.246563616788, Press = 1.61830001717618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 668000 -9027.737 -9027.737 -9174.8911 -9174.8911 284.67952 284.67952 93283.722 93283.722 -5060.164 -5060.164 669000 -9026.0327 -9026.0327 -9176.1364 -9176.1364 290.38568 290.38568 93249.678 93249.678 267.94676 267.94676 Loop time of 40.4666 on 1 procs for 1000 steps with 4000 atoms Performance: 2.135 ns/day, 11.241 hours/ns, 24.712 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.108 | 40.108 | 40.108 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086947 | 0.086947 | 0.086947 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24031 | 0.24031 | 0.24031 | 0.0 | 0.59 Other | | 0.03134 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561210 ave 561210 max 561210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561210 Ave neighs/atom = 140.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.243421186424, Press = 1.72674102666941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 669000 -9026.0327 -9026.0327 -9176.1364 -9176.1364 290.38568 290.38568 93249.678 93249.678 267.94676 267.94676 670000 -9027.287 -9027.287 -9177.5558 -9177.5558 290.70519 290.70519 93251.784 93251.784 1618.6297 1618.6297 Loop time of 39.698 on 1 procs for 1000 steps with 4000 atoms Performance: 2.176 ns/day, 11.027 hours/ns, 25.190 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.148 | 39.148 | 39.148 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12625 | 0.12625 | 0.12625 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40222 | 0.40222 | 0.40222 | 0.0 | 1.01 Other | | 0.02124 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561214 ave 561214 max 561214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561214 Ave neighs/atom = 140.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.243322932266, Press = 1.64455551046787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 670000 -9027.287 -9027.287 -9177.5558 -9177.5558 290.70519 290.70519 93251.784 93251.784 1618.6297 1618.6297 671000 -9027.8456 -9027.8456 -9179.5415 -9179.5415 293.46611 293.46611 93291.305 93291.305 98.568207 98.568207 Loop time of 41.7144 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.587 hours/ns, 23.973 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.206 | 41.206 | 41.206 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086525 | 0.086525 | 0.086525 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32188 | 0.32188 | 0.32188 | 0.0 | 0.77 Other | | 0.1005 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561252 ave 561252 max 561252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561252 Ave neighs/atom = 140.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.240072170676, Press = 1.65797316119352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 671000 -9027.8456 -9027.8456 -9179.5415 -9179.5415 293.46611 293.46611 93291.305 93291.305 98.568207 98.568207 672000 -9024.3568 -9024.3568 -9176.0639 -9176.0639 293.48761 293.48761 93386.365 93386.365 -2265.2058 -2265.2058 Loop time of 39.4996 on 1 procs for 1000 steps with 4000 atoms Performance: 2.187 ns/day, 10.972 hours/ns, 25.317 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.06 | 39.06 | 39.06 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086679 | 0.086679 | 0.086679 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33264 | 0.33264 | 0.33264 | 0.0 | 0.84 Other | | 0.0204 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561140 ave 561140 max 561140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561140 Ave neighs/atom = 140.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.239980542714, Press = 1.65681186434102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 672000 -9024.3568 -9024.3568 -9176.0639 -9176.0639 293.48761 293.48761 93386.365 93386.365 -2265.2058 -2265.2058 673000 -9021.8796 -9021.8796 -9175.9513 -9175.9513 298.06214 298.06214 93303.499 93303.499 1051.8433 1051.8433 Loop time of 38.1367 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.594 hours/ns, 26.221 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.687 | 37.687 | 37.687 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10678 | 0.10678 | 0.10678 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29509 | 0.29509 | 0.29509 | 0.0 | 0.77 Other | | 0.04784 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560470 ave 560470 max 560470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560470 Ave neighs/atom = 140.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.239017854274, Press = 1.64739605977491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 673000 -9021.8796 -9021.8796 -9175.9513 -9175.9513 298.06214 298.06214 93303.499 93303.499 1051.8433 1051.8433 674000 -9026.7168 -9026.7168 -9175.8876 -9175.8876 288.58108 288.58108 93251.495 93251.495 -29.435316 -29.435316 Loop time of 37.6379 on 1 procs for 1000 steps with 4000 atoms Performance: 2.296 ns/day, 10.455 hours/ns, 26.569 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.311 | 37.311 | 37.311 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04611 | 0.04611 | 0.04611 | 0.0 | 0.12 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.26089 | 0.26089 | 0.26089 | 0.0 | 0.69 Other | | 0.02018 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561120 ave 561120 max 561120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561120 Ave neighs/atom = 140.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241846121659, Press = 1.70218779605839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 674000 -9026.7168 -9026.7168 -9175.8876 -9175.8876 288.58108 288.58108 93251.495 93251.495 -29.435316 -29.435316 675000 -9024.8071 -9024.8071 -9173.5296 -9173.5296 287.71391 287.71391 93249.434 93249.434 699.29969 699.29969 Loop time of 35.1861 on 1 procs for 1000 steps with 4000 atoms Performance: 2.456 ns/day, 9.774 hours/ns, 28.420 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.799 | 34.799 | 34.799 | 0.0 | 98.90 Neigh | 0.019232 | 0.019232 | 0.019232 | 0.0 | 0.05 Comm | 0.046452 | 0.046452 | 0.046452 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30097 | 0.30097 | 0.30097 | 0.0 | 0.86 Other | | 0.02024 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560650 ave 560650 max 560650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560650 Ave neighs/atom = 140.162 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241864067606, Press = 1.67512833006074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 675000 -9024.8071 -9024.8071 -9173.5296 -9173.5296 287.71391 287.71391 93249.434 93249.434 699.29969 699.29969 676000 -9031.5584 -9031.5584 -9182.2075 -9182.2075 291.44083 291.44083 93251.193 93251.193 1178.3873 1178.3873 Loop time of 37.0319 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.287 hours/ns, 27.004 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.585 | 36.585 | 36.585 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10637 | 0.10637 | 0.10637 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28014 | 0.28014 | 0.28014 | 0.0 | 0.76 Other | | 0.06024 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561068 ave 561068 max 561068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561068 Ave neighs/atom = 140.267 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.240827910993, Press = 1.69910897169512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 676000 -9031.5584 -9031.5584 -9182.2075 -9182.2075 291.44083 291.44083 93251.193 93251.193 1178.3873 1178.3873 677000 -9024.8432 -9024.8432 -9175.2631 -9175.2631 290.99762 290.99762 93368.65 93368.65 3471.7731 3471.7731 Loop time of 30.6672 on 1 procs for 1000 steps with 4000 atoms Performance: 2.817 ns/day, 8.519 hours/ns, 32.608 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.382 | 30.382 | 30.382 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065748 | 0.065748 | 0.065748 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19972 | 0.19972 | 0.19972 | 0.0 | 0.65 Other | | 0.02015 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561334 ave 561334 max 561334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561334 Ave neighs/atom = 140.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.238846237319, Press = 1.68714483672221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 677000 -9024.8432 -9024.8432 -9175.2631 -9175.2631 290.99762 290.99762 93368.65 93368.65 3471.7731 3471.7731 678000 -9031.4936 -9031.4936 -9182.8403 -9182.8403 292.79048 292.79048 93314.331 93314.331 2134.4834 2134.4834 Loop time of 35.8331 on 1 procs for 1000 steps with 4000 atoms Performance: 2.411 ns/day, 9.954 hours/ns, 27.907 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.422 | 35.422 | 35.422 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086493 | 0.086493 | 0.086493 | 0.0 | 0.24 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.30411 | 0.30411 | 0.30411 | 0.0 | 0.85 Other | | 0.02032 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560684 ave 560684 max 560684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560684 Ave neighs/atom = 140.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.236366022017, Press = 1.66730179662552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 678000 -9031.4936 -9031.4936 -9182.8403 -9182.8403 292.79048 292.79048 93314.331 93314.331 2134.4834 2134.4834 679000 -9028.9692 -9028.9692 -9179.937 -9179.937 292.05744 292.05744 93382.359 93382.359 -895.79621 -895.79621 Loop time of 34.8801 on 1 procs for 1000 steps with 4000 atoms Performance: 2.477 ns/day, 9.689 hours/ns, 28.670 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.431 | 34.431 | 34.431 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086863 | 0.086863 | 0.086863 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30201 | 0.30201 | 0.30201 | 0.0 | 0.87 Other | | 0.06039 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561080 ave 561080 max 561080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561080 Ave neighs/atom = 140.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.234029779609, Press = 1.69209627390483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 679000 -9028.9692 -9028.9692 -9179.937 -9179.937 292.05744 292.05744 93382.359 93382.359 -895.79621 -895.79621 680000 -9030.0547 -9030.0547 -9178.8859 -9178.8859 287.92421 287.92421 93347.234 93347.234 -1356.9439 -1356.9439 Loop time of 38.9973 on 1 procs for 1000 steps with 4000 atoms Performance: 2.216 ns/day, 10.833 hours/ns, 25.643 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.542 | 38.542 | 38.542 | 0.0 | 98.83 Neigh | 0.038269 | 0.038269 | 0.038269 | 0.0 | 0.10 Comm | 0.14636 | 0.14636 | 0.14636 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25026 | 0.25026 | 0.25026 | 0.0 | 0.64 Other | | 0.02016 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560912 ave 560912 max 560912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560912 Ave neighs/atom = 140.228 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.233293549253, Press = 1.67544894299745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 680000 -9030.0547 -9030.0547 -9178.8859 -9178.8859 287.92421 287.92421 93347.234 93347.234 -1356.9439 -1356.9439 681000 -9026.5077 -9026.5077 -9177.6522 -9177.6522 292.39929 292.39929 93355.033 93355.033 1360.2605 1360.2605 Loop time of 35.6703 on 1 procs for 1000 steps with 4000 atoms Performance: 2.422 ns/day, 9.908 hours/ns, 28.034 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.362 | 35.362 | 35.362 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066963 | 0.066963 | 0.066963 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22064 | 0.22064 | 0.22064 | 0.0 | 0.62 Other | | 0.02026 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560856 ave 560856 max 560856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560856 Ave neighs/atom = 140.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232486662187, Press = 1.63431128167949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 681000 -9026.5077 -9026.5077 -9177.6522 -9177.6522 292.39929 292.39929 93355.033 93355.033 1360.2605 1360.2605 682000 -9028.3254 -9028.3254 -9182.1575 -9182.1575 297.59858 297.59858 93378.532 93378.532 -1156.0099 -1156.0099 Loop time of 35.6098 on 1 procs for 1000 steps with 4000 atoms Performance: 2.426 ns/day, 9.892 hours/ns, 28.082 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.203 | 35.203 | 35.203 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085905 | 0.085905 | 0.085905 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24063 | 0.24063 | 0.24063 | 0.0 | 0.68 Other | | 0.08019 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560424 ave 560424 max 560424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560424 Ave neighs/atom = 140.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232015836308, Press = 1.65393319161805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 682000 -9028.3254 -9028.3254 -9182.1575 -9182.1575 297.59858 297.59858 93378.532 93378.532 -1156.0099 -1156.0099 683000 -9024.9462 -9024.9462 -9177.2712 -9177.2712 294.68308 294.68308 93466.507 93466.507 -901.94135 -901.94135 Loop time of 38.4129 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.670 hours/ns, 26.033 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.045 | 38.045 | 38.045 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046292 | 0.046292 | 0.046292 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30113 | 0.30113 | 0.30113 | 0.0 | 0.78 Other | | 0.02062 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560562 ave 560562 max 560562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560562 Ave neighs/atom = 140.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.234381672797, Press = 1.64093272197347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 683000 -9024.9462 -9024.9462 -9177.2712 -9177.2712 294.68308 294.68308 93466.507 93466.507 -901.94135 -901.94135 684000 -9027.8764 -9027.8764 -9180.3123 -9180.3123 294.8976 294.8976 93459.028 93459.028 -1150.1169 -1150.1169 Loop time of 36.638 on 1 procs for 1000 steps with 4000 atoms Performance: 2.358 ns/day, 10.177 hours/ns, 27.294 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.247 | 36.247 | 36.247 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046194 | 0.046194 | 0.046194 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28389 | 0.28389 | 0.28389 | 0.0 | 0.77 Other | | 0.06045 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560176 ave 560176 max 560176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560176 Ave neighs/atom = 140.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232885655435, Press = 1.6363344974678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 684000 -9027.8764 -9027.8764 -9180.3123 -9180.3123 294.8976 294.8976 93459.028 93459.028 -1150.1169 -1150.1169 685000 -9026.1278 -9026.1278 -9177.5091 -9177.5091 292.85739 292.85739 93317.634 93317.634 1803.4413 1803.4413 Loop time of 34.7661 on 1 procs for 1000 steps with 4000 atoms Performance: 2.485 ns/day, 9.657 hours/ns, 28.764 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.359 | 34.359 | 34.359 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085988 | 0.085988 | 0.085988 | 0.0 | 0.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.30028 | 0.30028 | 0.30028 | 0.0 | 0.86 Other | | 0.0205 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560164 ave 560164 max 560164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560164 Ave neighs/atom = 140.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.2299759577, Press = 1.63829608653178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 685000 -9026.1278 -9026.1278 -9177.5091 -9177.5091 292.85739 292.85739 93317.634 93317.634 1803.4413 1803.4413 686000 -9028.6667 -9028.6667 -9179.4301 -9179.4301 291.66202 291.66202 93406.167 93406.167 -2305.3929 -2305.3929 Loop time of 34.4802 on 1 procs for 1000 steps with 4000 atoms Performance: 2.506 ns/day, 9.578 hours/ns, 29.002 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.133 | 34.133 | 34.133 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086573 | 0.086573 | 0.086573 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22094 | 0.22094 | 0.22094 | 0.0 | 0.64 Other | | 0.04004 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560874 ave 560874 max 560874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560874 Ave neighs/atom = 140.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230435987374, Press = 1.68594099962756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 686000 -9028.6667 -9028.6667 -9179.4301 -9179.4301 291.66202 291.66202 93406.167 93406.167 -2305.3929 -2305.3929 687000 -9031.6919 -9031.6919 -9179.734 -9179.734 286.39753 286.39753 93336.59 93336.59 133.7989 133.7989 Loop time of 36.4464 on 1 procs for 1000 steps with 4000 atoms Performance: 2.371 ns/day, 10.124 hours/ns, 27.438 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.02 | 36.02 | 36.02 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086142 | 0.086142 | 0.086142 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32027 | 0.32027 | 0.32027 | 0.0 | 0.88 Other | | 0.02019 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560536 ave 560536 max 560536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560536 Ave neighs/atom = 140.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230483569448, Press = 1.62024660896299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 687000 -9031.6919 -9031.6919 -9179.734 -9179.734 286.39753 286.39753 93336.59 93336.59 133.7989 133.7989 688000 -9027.7261 -9027.7261 -9181.7781 -9181.7781 298.02403 298.02403 93418.208 93418.208 281.81186 281.81186 Loop time of 36.0353 on 1 procs for 1000 steps with 4000 atoms Performance: 2.398 ns/day, 10.010 hours/ns, 27.751 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.635 | 35.635 | 35.635 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066545 | 0.066545 | 0.066545 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31379 | 0.31379 | 0.31379 | 0.0 | 0.87 Other | | 0.02007 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560604 ave 560604 max 560604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560604 Ave neighs/atom = 140.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229416283677, Press = 1.63724046404088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 688000 -9027.7261 -9027.7261 -9181.7781 -9181.7781 298.02403 298.02403 93418.208 93418.208 281.81186 281.81186 689000 -9026.8257 -9026.8257 -9178.6531 -9178.6531 293.72034 293.72034 93402.547 93402.547 -3088.481 -3088.481 Loop time of 33.3249 on 1 procs for 1000 steps with 4000 atoms Performance: 2.593 ns/day, 9.257 hours/ns, 30.008 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.978 | 32.978 | 32.978 | 0.0 | 98.96 Neigh | 0.038965 | 0.038965 | 0.038965 | 0.0 | 0.12 Comm | 0.046504 | 0.046504 | 0.046504 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2412 | 0.2412 | 0.2412 | 0.0 | 0.72 Other | | 0.02006 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560352 ave 560352 max 560352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560352 Ave neighs/atom = 140.088 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229264246988, Press = 1.60100860533662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 689000 -9026.8257 -9026.8257 -9178.6531 -9178.6531 293.72034 293.72034 93402.547 93402.547 -3088.481 -3088.481 690000 -9022.9186 -9022.9186 -9175.5778 -9175.5778 295.32953 295.32953 93390.538 93390.538 938.9486 938.9486 Loop time of 41.8611 on 1 procs for 1000 steps with 4000 atoms Performance: 2.064 ns/day, 11.628 hours/ns, 23.889 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.466 | 41.466 | 41.466 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085568 | 0.085568 | 0.085568 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26988 | 0.26988 | 0.26988 | 0.0 | 0.64 Other | | 0.04002 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560398 ave 560398 max 560398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560398 Ave neighs/atom = 140.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231694141773, Press = 1.61419468908587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 690000 -9022.9186 -9022.9186 -9175.5778 -9175.5778 295.32953 295.32953 93390.538 93390.538 938.9486 938.9486 691000 -9026.8291 -9026.8291 -9178.3851 -9178.3851 293.19523 293.19523 93458.501 93458.501 -2375.9598 -2375.9598 Loop time of 43.042 on 1 procs for 1000 steps with 4000 atoms Performance: 2.007 ns/day, 11.956 hours/ns, 23.233 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.554 | 42.554 | 42.554 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085401 | 0.085401 | 0.085401 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30012 | 0.30012 | 0.30012 | 0.0 | 0.70 Other | | 0.1022 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560498 ave 560498 max 560498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560498 Ave neighs/atom = 140.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230812390865, Press = 1.61729329738119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 691000 -9026.8291 -9026.8291 -9178.3851 -9178.3851 293.19523 293.19523 93458.501 93458.501 -2375.9598 -2375.9598 692000 -9030.0617 -9030.0617 -9177.1459 -9177.1459 284.54435 284.54435 93465.472 93465.472 -1069.7282 -1069.7282 Loop time of 50.0851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.913 hours/ns, 19.966 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.501 | 49.501 | 49.501 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16398 | 0.16398 | 0.16398 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36001 | 0.36001 | 0.36001 | 0.0 | 0.72 Other | | 0.06006 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559830 ave 559830 max 559830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559830 Ave neighs/atom = 139.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228761773178, Press = 1.61407693024032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 692000 -9030.0617 -9030.0617 -9177.1459 -9177.1459 284.54435 284.54435 93465.472 93465.472 -1069.7282 -1069.7282 693000 -9030.1328 -9030.1328 -9180.6012 -9180.6012 291.09146 291.09146 93316.773 93316.773 -1815.2934 -1815.2934 Loop time of 49.7927 on 1 procs for 1000 steps with 4000 atoms Performance: 1.735 ns/day, 13.831 hours/ns, 20.083 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.223 | 49.223 | 49.223 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10559 | 0.10559 | 0.10559 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40431 | 0.40431 | 0.40431 | 0.0 | 0.81 Other | | 0.06017 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559906 ave 559906 max 559906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559906 Ave neighs/atom = 139.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229041392206, Press = 1.59843090020101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 693000 -9030.1328 -9030.1328 -9180.6012 -9180.6012 291.09146 291.09146 93316.773 93316.773 -1815.2934 -1815.2934 694000 -9025.0895 -9025.0895 -9179.0121 -9179.0121 297.7738 297.7738 93363.24 93363.24 -1493.5369 -1493.5369 Loop time of 49.7237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.812 hours/ns, 20.111 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.128 | 49.128 | 49.128 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10567 | 0.10567 | 0.10567 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42954 | 0.42954 | 0.42954 | 0.0 | 0.86 Other | | 0.06025 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560846 ave 560846 max 560846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560846 Ave neighs/atom = 140.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226508150618, Press = 1.6128611574795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 694000 -9025.0895 -9025.0895 -9179.0121 -9179.0121 297.7738 297.7738 93363.24 93363.24 -1493.5369 -1493.5369 695000 -9029.5725 -9029.5725 -9179.9288 -9179.9288 290.87445 290.87445 93369.956 93369.956 -1306.5523 -1306.5523 Loop time of 49.9685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.729 ns/day, 13.880 hours/ns, 20.013 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.527 | 49.527 | 49.527 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065691 | 0.065691 | 0.065691 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33561 | 0.33561 | 0.33561 | 0.0 | 0.67 Other | | 0.04023 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560468 ave 560468 max 560468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560468 Ave neighs/atom = 140.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226207318199, Press = 1.57665965107807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 695000 -9029.5725 -9029.5725 -9179.9288 -9179.9288 290.87445 290.87445 93369.956 93369.956 -1306.5523 -1306.5523 696000 -9027.7304 -9027.7304 -9180.4181 -9180.4181 295.38468 295.38468 93311.205 93311.205 -1113.7049 -1113.7049 Loop time of 49.4436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.747 ns/day, 13.734 hours/ns, 20.225 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.996 | 48.996 | 48.996 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10572 | 0.10572 | 0.10572 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2921 | 0.2921 | 0.2921 | 0.0 | 0.59 Other | | 0.05007 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560442 ave 560442 max 560442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560442 Ave neighs/atom = 140.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229191157765, Press = 1.59274817725608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 696000 -9027.7304 -9027.7304 -9180.4181 -9180.4181 295.38468 295.38468 93311.205 93311.205 -1113.7049 -1113.7049 697000 -9024.0342 -9024.0342 -9178.7222 -9178.7222 299.25448 299.25448 93421.14 93421.14 56.1837 56.1837 Loop time of 45.5961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.666 hours/ns, 21.932 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.169 | 45.169 | 45.169 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10663 | 0.10663 | 0.10663 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27914 | 0.27914 | 0.27914 | 0.0 | 0.61 Other | | 0.04173 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561018 ave 561018 max 561018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561018 Ave neighs/atom = 140.255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229868171716, Press = 1.6316059592516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 697000 -9024.0342 -9024.0342 -9178.7222 -9178.7222 299.25448 299.25448 93421.14 93421.14 56.1837 56.1837 698000 -9035.3363 -9035.3363 -9183.285 -9183.285 286.21692 286.21692 93290.867 93290.867 1546.8187 1546.8187 Loop time of 48.4038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.785 ns/day, 13.446 hours/ns, 20.660 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.786 | 47.786 | 47.786 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085881 | 0.085881 | 0.085881 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49214 | 0.49214 | 0.49214 | 0.0 | 1.02 Other | | 0.04016 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560166 ave 560166 max 560166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560166 Ave neighs/atom = 140.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227840929434, Press = 1.61801102867021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 698000 -9035.3363 -9035.3363 -9183.285 -9183.285 286.21692 286.21692 93290.867 93290.867 1546.8187 1546.8187 699000 -9026.8605 -9026.8605 -9178.6445 -9178.6445 293.63654 293.63654 93374.161 93374.161 -13.437065 -13.437065 Loop time of 48.4958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.471 hours/ns, 20.620 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.93 | 47.93 | 47.93 | 0.0 | 98.83 Neigh | 0.038942 | 0.038942 | 0.038942 | 0.0 | 0.08 Comm | 0.2065 | 0.2065 | 0.2065 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2799 | 0.2799 | 0.2799 | 0.0 | 0.58 Other | | 0.04004 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560314 ave 560314 max 560314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560314 Ave neighs/atom = 140.078 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226283474889, Press = 1.60912912193773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 699000 -9026.8605 -9026.8605 -9178.6445 -9178.6445 293.63654 293.63654 93374.161 93374.161 -13.437065 -13.437065 700000 -9037.3952 -9037.3952 -9185.3182 -9185.3182 286.16709 286.16709 93423.01 93423.01 -2562.6242 -2562.6242 Loop time of 47.0171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.838 ns/day, 13.060 hours/ns, 21.269 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.528 | 46.528 | 46.528 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10686 | 0.10686 | 0.10686 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34144 | 0.34144 | 0.34144 | 0.0 | 0.73 Other | | 0.04031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560518 ave 560518 max 560518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560518 Ave neighs/atom = 140.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.224214414806, Press = 1.57402642439411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 700000 -9037.3952 -9037.3952 -9185.3182 -9185.3182 286.16709 286.16709 93423.01 93423.01 -2562.6242 -2562.6242 701000 -9025.93 -9025.93 -9178.525 -9178.525 295.20543 295.20543 93407.712 93407.712 -878.85298 -878.85298 Loop time of 44.6382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.936 ns/day, 12.399 hours/ns, 22.402 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.232 | 44.232 | 44.232 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10634 | 0.10634 | 0.10634 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24011 | 0.24011 | 0.24011 | 0.0 | 0.54 Other | | 0.06014 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560318 ave 560318 max 560318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560318 Ave neighs/atom = 140.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222008300322, Press = 1.61017702582101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 701000 -9025.93 -9025.93 -9178.525 -9178.525 295.20543 295.20543 93407.712 93407.712 -878.85298 -878.85298 702000 -9029.6401 -9029.6401 -9178.9196 -9178.9196 288.7913 288.7913 93354.653 93354.653 -18.796287 -18.796287 Loop time of 46.137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.873 ns/day, 12.816 hours/ns, 21.675 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.62 | 45.62 | 45.62 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066313 | 0.066313 | 0.066313 | 0.0 | 0.14 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.43085 | 0.43085 | 0.43085 | 0.0 | 0.93 Other | | 0.02032 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560358 ave 560358 max 560358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560358 Ave neighs/atom = 140.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222807957236, Press = 1.58841546979974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 702000 -9029.6401 -9029.6401 -9178.9196 -9178.9196 288.7913 288.7913 93354.653 93354.653 -18.796287 -18.796287 703000 -9025.3569 -9025.3569 -9178.1298 -9178.1298 295.5494 295.5494 93340.513 93340.513 912.71797 912.71797 Loop time of 46.8315 on 1 procs for 1000 steps with 4000 atoms Performance: 1.845 ns/day, 13.009 hours/ns, 21.353 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.273 | 46.273 | 46.273 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10596 | 0.10596 | 0.10596 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41216 | 0.41216 | 0.41216 | 0.0 | 0.88 Other | | 0.04009 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560656 ave 560656 max 560656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560656 Ave neighs/atom = 140.164 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225370187975, Press = 1.6372782210448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 703000 -9025.3569 -9025.3569 -9178.1298 -9178.1298 295.5494 295.5494 93340.513 93340.513 912.71797 912.71797 704000 -9031.5701 -9031.5701 -9179.2311 -9179.2311 285.66012 285.66012 93372.799 93372.799 -998.55814 -998.55814 Loop time of 47.8678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.805 ns/day, 13.297 hours/ns, 20.891 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.419 | 47.419 | 47.419 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1465 | 0.1465 | 0.1465 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28222 | 0.28222 | 0.28222 | 0.0 | 0.59 Other | | 0.02022 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560724 ave 560724 max 560724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560724 Ave neighs/atom = 140.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227879727811, Press = 1.60541614656191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 704000 -9031.5701 -9031.5701 -9179.2311 -9179.2311 285.66012 285.66012 93372.799 93372.799 -998.55814 -998.55814 705000 -9029.5852 -9029.5852 -9181.1015 -9181.1015 293.11859 293.11859 93286.337 93286.337 2100.7442 2100.7442 Loop time of 53.4078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.618 ns/day, 14.835 hours/ns, 18.724 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.828 | 52.828 | 52.828 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1261 | 0.1261 | 0.1261 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39384 | 0.39384 | 0.39384 | 0.0 | 0.74 Other | | 0.06027 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560542 ave 560542 max 560542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560542 Ave neighs/atom = 140.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227143785806, Press = 1.59919790540068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 705000 -9029.5852 -9029.5852 -9181.1015 -9181.1015 293.11859 293.11859 93286.337 93286.337 2100.7442 2100.7442 706000 -9031.2986 -9031.2986 -9179.828 -9179.828 287.34007 287.34007 93408.181 93408.181 930.28736 930.28736 Loop time of 52.5301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.592 hours/ns, 19.037 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.935 | 51.935 | 51.935 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12572 | 0.12572 | 0.12572 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4095 | 0.4095 | 0.4095 | 0.0 | 0.78 Other | | 0.06013 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561102 ave 561102 max 561102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561102 Ave neighs/atom = 140.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225842638606, Press = 1.60662171224291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 706000 -9031.2986 -9031.2986 -9179.828 -9179.828 287.34007 287.34007 93408.181 93408.181 930.28736 930.28736 707000 -9021.4118 -9021.4118 -9174.943 -9174.943 297.01657 297.01657 93394.429 93394.429 -155.90622 -155.90622 Loop time of 52.1147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.476 hours/ns, 19.188 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.565 | 51.565 | 51.565 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10599 | 0.10599 | 0.10599 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3838 | 0.3838 | 0.3838 | 0.0 | 0.74 Other | | 0.06024 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560490 ave 560490 max 560490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560490 Ave neighs/atom = 140.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226549893198, Press = 1.53893020839276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 707000 -9021.4118 -9021.4118 -9174.943 -9174.943 297.01657 297.01657 93394.429 93394.429 -155.90622 -155.90622 708000 -9029.7822 -9029.7822 -9176.8335 -9176.8335 284.48073 284.48073 93361.16 93361.16 -1798.93 -1798.93 Loop time of 52.3351 on 1 procs for 1000 steps with 4000 atoms Performance: 1.651 ns/day, 14.538 hours/ns, 19.108 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.638 | 51.638 | 51.638 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19587 | 0.19587 | 0.19587 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44097 | 0.44097 | 0.44097 | 0.0 | 0.84 Other | | 0.06016 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560170 ave 560170 max 560170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560170 Ave neighs/atom = 140.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228656400822, Press = 1.58229760736397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 708000 -9029.7822 -9029.7822 -9176.8335 -9176.8335 284.48073 284.48073 93361.16 93361.16 -1798.93 -1798.93 709000 -9026.4814 -9026.4814 -9179.6786 -9179.6786 296.37031 296.37031 93370.456 93370.456 1304.2971 1304.2971 Loop time of 52.5876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.643 ns/day, 14.608 hours/ns, 19.016 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.992 | 51.992 | 51.992 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085486 | 0.085486 | 0.085486 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49051 | 0.49051 | 0.49051 | 0.0 | 0.93 Other | | 0.01989 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560508 ave 560508 max 560508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560508 Ave neighs/atom = 140.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229596456923, Press = 1.55271651415779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 709000 -9026.4814 -9026.4814 -9179.6786 -9179.6786 296.37031 296.37031 93370.456 93370.456 1304.2971 1304.2971 710000 -9024.0083 -9024.0083 -9175.6142 -9175.6142 293.29199 293.29199 93348.182 93348.182 1846.8172 1846.8172 Loop time of 51.9667 on 1 procs for 1000 steps with 4000 atoms Performance: 1.663 ns/day, 14.435 hours/ns, 19.243 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.566 | 51.566 | 51.566 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089834 | 0.089834 | 0.089834 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29105 | 0.29105 | 0.29105 | 0.0 | 0.56 Other | | 0.01987 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560234 ave 560234 max 560234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560234 Ave neighs/atom = 140.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229372241353, Press = 1.60557590437258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 710000 -9024.0083 -9024.0083 -9175.6142 -9175.6142 293.29199 293.29199 93348.182 93348.182 1846.8172 1846.8172 711000 -9029.8707 -9029.8707 -9181.3334 -9181.3334 293.01489 293.01489 93404.654 93404.654 -360.62598 -360.62598 Loop time of 51.5671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.675 ns/day, 14.324 hours/ns, 19.392 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.878 | 50.878 | 50.878 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12578 | 0.12578 | 0.12578 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.543 | 0.543 | 0.543 | 0.0 | 1.05 Other | | 0.02009 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560698 ave 560698 max 560698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560698 Ave neighs/atom = 140.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231747885923, Press = 1.54547271055457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 711000 -9029.8707 -9029.8707 -9181.3334 -9181.3334 293.01489 293.01489 93404.654 93404.654 -360.62598 -360.62598 712000 -9032.2058 -9032.2058 -9184.3396 -9184.3396 294.31331 294.31331 93369.153 93369.153 614.3016 614.3016 Loop time of 52.5937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.643 ns/day, 14.609 hours/ns, 19.014 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.949 | 51.949 | 51.949 | 0.0 | 98.77 Neigh | 0.059307 | 0.059307 | 0.059307 | 0.0 | 0.11 Comm | 0.1058 | 0.1058 | 0.1058 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43973 | 0.43973 | 0.43973 | 0.0 | 0.84 Other | | 0.04005 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560366 ave 560366 max 560366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560366 Ave neighs/atom = 140.091 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232625624704, Press = 1.5293435322523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 712000 -9032.2058 -9032.2058 -9184.3396 -9184.3396 294.31331 294.31331 93369.153 93369.153 614.3016 614.3016 713000 -9022.5354 -9022.5354 -9176.1033 -9176.1033 297.08743 297.08743 93303.798 93303.798 689.47106 689.47106 Loop time of 51.6498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.673 ns/day, 14.347 hours/ns, 19.361 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.033 | 51.033 | 51.033 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085531 | 0.085531 | 0.085531 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47034 | 0.47034 | 0.47034 | 0.0 | 0.91 Other | | 0.06057 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560494 ave 560494 max 560494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560494 Ave neighs/atom = 140.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232593335079, Press = 1.58441197147256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 713000 -9022.5354 -9022.5354 -9176.1033 -9176.1033 297.08743 297.08743 93303.798 93303.798 689.47106 689.47106 714000 -9029.6346 -9029.6346 -9180.0957 -9180.0957 291.07718 291.07718 93403.216 93403.216 25.042724 25.042724 Loop time of 52.9934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.630 ns/day, 14.720 hours/ns, 18.870 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.523 | 52.523 | 52.523 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066232 | 0.066232 | 0.066232 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36422 | 0.36422 | 0.36422 | 0.0 | 0.69 Other | | 0.04022 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561030 ave 561030 max 561030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561030 Ave neighs/atom = 140.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.234588775095, Press = 1.57095025445125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 714000 -9029.6346 -9029.6346 -9180.0957 -9180.0957 291.07718 291.07718 93403.216 93403.216 25.042724 25.042724 715000 -9025.0607 -9025.0607 -9177.3783 -9177.3783 294.6686 294.6686 93426.903 93426.903 1181.7435 1181.7435 Loop time of 51.6726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.672 ns/day, 14.354 hours/ns, 19.353 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.147 | 51.147 | 51.147 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085605 | 0.085605 | 0.085605 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4196 | 0.4196 | 0.4196 | 0.0 | 0.81 Other | | 0.02004 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560350 ave 560350 max 560350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560350 Ave neighs/atom = 140.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.234743600761, Press = 1.55098212482764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 715000 -9025.0607 -9025.0607 -9177.3783 -9177.3783 294.6686 294.6686 93426.903 93426.903 1181.7435 1181.7435 716000 -9027.8089 -9027.8089 -9177.8263 -9177.8263 290.21886 290.21886 93505.128 93505.128 -3388.3719 -3388.3719 Loop time of 50.0579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.905 hours/ns, 19.977 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.652 | 49.652 | 49.652 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045783 | 0.045783 | 0.045783 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29977 | 0.29977 | 0.29977 | 0.0 | 0.60 Other | | 0.06014 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560234 ave 560234 max 560234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560234 Ave neighs/atom = 140.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.23526217659, Press = 1.50714260467926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 716000 -9027.8089 -9027.8089 -9177.8263 -9177.8263 290.21886 290.21886 93505.128 93505.128 -3388.3719 -3388.3719 717000 -9025.717 -9025.717 -9177.4413 -9177.4413 293.52094 293.52094 93302.537 93302.537 3658.9877 3658.9877 Loop time of 47.8421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.806 ns/day, 13.289 hours/ns, 20.902 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.425 | 47.425 | 47.425 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086087 | 0.086087 | 0.086087 | 0.0 | 0.18 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.27081 | 0.27081 | 0.27081 | 0.0 | 0.57 Other | | 0.06033 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559534 ave 559534 max 559534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559534 Ave neighs/atom = 139.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.235006236204, Press = 1.58458760838582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 717000 -9025.717 -9025.717 -9177.4413 -9177.4413 293.52094 293.52094 93302.537 93302.537 3658.9877 3658.9877 718000 -9029.5453 -9029.5453 -9181.8952 -9181.8952 294.73113 294.73113 93453.839 93453.839 -2272.3419 -2272.3419 Loop time of 47.5676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.213 hours/ns, 21.023 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.866 | 46.866 | 46.866 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11466 | 0.11466 | 0.11466 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49541 | 0.49541 | 0.49541 | 0.0 | 1.04 Other | | 0.09133 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560998 ave 560998 max 560998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560998 Ave neighs/atom = 140.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.235341132872, Press = 1.53898021368847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 718000 -9029.5453 -9029.5453 -9181.8952 -9181.8952 294.73113 294.73113 93453.839 93453.839 -2272.3419 -2272.3419 719000 -9022.9767 -9022.9767 -9176.3725 -9176.3725 296.75445 296.75445 93460.83 93460.83 -2016.9453 -2016.9453 Loop time of 47.1215 on 1 procs for 1000 steps with 4000 atoms Performance: 1.834 ns/day, 13.089 hours/ns, 21.222 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.616 | 46.616 | 46.616 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085828 | 0.085828 | 0.085828 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39972 | 0.39972 | 0.39972 | 0.0 | 0.85 Other | | 0.01993 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560072 ave 560072 max 560072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560072 Ave neighs/atom = 140.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.235783359186, Press = 1.5435867788247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 719000 -9022.9767 -9022.9767 -9176.3725 -9176.3725 296.75445 296.75445 93460.83 93460.83 -2016.9453 -2016.9453 720000 -9030.4043 -9030.4043 -9182.5604 -9182.5604 294.35633 294.35633 93362.678 93362.678 1014.3809 1014.3809 Loop time of 48.9558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.765 ns/day, 13.599 hours/ns, 20.427 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.322 | 48.322 | 48.322 | 0.0 | 98.70 Neigh | 0.057572 | 0.057572 | 0.057572 | 0.0 | 0.12 Comm | 0.10606 | 0.10606 | 0.10606 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39032 | 0.39032 | 0.39032 | 0.0 | 0.80 Other | | 0.08015 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559930 ave 559930 max 559930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559930 Ave neighs/atom = 139.982 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.237522644314, Press = 1.57244051746308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 720000 -9030.4043 -9030.4043 -9182.5604 -9182.5604 294.35633 294.35633 93362.678 93362.678 1014.3809 1014.3809 721000 -9026.6622 -9026.6622 -9179.8194 -9179.8194 296.29303 296.29303 93486.519 93486.519 -56.805198 -56.805198 Loop time of 55.4612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.406 hours/ns, 18.031 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.875 | 54.875 | 54.875 | 0.0 | 98.94 Neigh | 0.057479 | 0.057479 | 0.057479 | 0.0 | 0.10 Comm | 0.11667 | 0.11667 | 0.11667 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35129 | 0.35129 | 0.35129 | 0.0 | 0.63 Other | | 0.06033 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560080 ave 560080 max 560080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560080 Ave neighs/atom = 140.02 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.238440450555, Press = 1.55001792914219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 721000 -9026.6622 -9026.6622 -9179.8194 -9179.8194 296.29303 296.29303 93486.519 93486.519 -56.805198 -56.805198 722000 -9025.9598 -9025.9598 -9179.9122 -9179.9122 297.8314 297.8314 93465.072 93465.072 -21.670229 -21.670229 Loop time of 53.4709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.616 ns/day, 14.853 hours/ns, 18.702 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.916 | 52.916 | 52.916 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14338 | 0.14338 | 0.14338 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37155 | 0.37155 | 0.37155 | 0.0 | 0.69 Other | | 0.04013 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559862 ave 559862 max 559862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559862 Ave neighs/atom = 139.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.240196820675, Press = 1.57443785713847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 722000 -9025.9598 -9025.9598 -9179.9122 -9179.9122 297.8314 297.8314 93465.072 93465.072 -21.670229 -21.670229 723000 -9031.9587 -9031.9587 -9181.5765 -9181.5765 289.44583 289.44583 93417.908 93417.908 2929.8219 2929.8219 Loop time of 55.9223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.534 hours/ns, 17.882 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.472 | 55.472 | 55.472 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.109 | 0.109 | 0.109 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32115 | 0.32115 | 0.32115 | 0.0 | 0.57 Other | | 0.02019 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559836 ave 559836 max 559836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559836 Ave neighs/atom = 139.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.23906250076, Press = 1.58115816057957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 723000 -9031.9587 -9031.9587 -9181.5765 -9181.5765 289.44583 289.44583 93417.908 93417.908 2929.8219 2929.8219 724000 -9028.1978 -9028.1978 -9179.1123 -9179.1123 291.95445 291.95445 93431.414 93431.414 -545.71005 -545.71005 Loop time of 53.8149 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.949 hours/ns, 18.582 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.197 | 53.197 | 53.197 | 0.0 | 98.85 Neigh | 0.066886 | 0.066886 | 0.066886 | 0.0 | 0.12 Comm | 0.07651 | 0.07651 | 0.07651 | 0.0 | 0.14 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.43452 | 0.43452 | 0.43452 | 0.0 | 0.81 Other | | 0.0403 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560126 ave 560126 max 560126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560126 Ave neighs/atom = 140.031 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.239156711706, Press = 1.57889625659088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 724000 -9028.1978 -9028.1978 -9179.1123 -9179.1123 291.95445 291.95445 93431.414 93431.414 -545.71005 -545.71005 725000 -9035.4841 -9035.4841 -9181.2658 -9181.2658 282.02461 282.02461 93423.863 93423.863 457.7335 457.7335 Loop time of 53.2565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.622 ns/day, 14.793 hours/ns, 18.777 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.756 | 52.756 | 52.756 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046494 | 0.046494 | 0.046494 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37376 | 0.37376 | 0.37376 | 0.0 | 0.70 Other | | 0.08026 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560066 ave 560066 max 560066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560066 Ave neighs/atom = 140.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.237149713929, Press = 1.51179600204834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 725000 -9035.4841 -9035.4841 -9181.2658 -9181.2658 282.02461 282.02461 93423.863 93423.863 457.7335 457.7335 726000 -9030.2236 -9030.2236 -9181.9652 -9181.9652 293.55442 293.55442 93328.359 93328.359 1300 1300 Loop time of 51.7941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.387 hours/ns, 19.307 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.215 | 51.215 | 51.215 | 0.0 | 98.88 Neigh | 0.037959 | 0.037959 | 0.037959 | 0.0 | 0.07 Comm | 0.11627 | 0.11627 | 0.11627 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38501 | 0.38501 | 0.38501 | 0.0 | 0.74 Other | | 0.04025 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560726 ave 560726 max 560726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560726 Ave neighs/atom = 140.181 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.236712307289, Press = 1.53539206913103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 726000 -9030.2236 -9030.2236 -9181.9652 -9181.9652 293.55442 293.55442 93328.359 93328.359 1300 1300 727000 -9025.652 -9025.652 -9176.8494 -9176.8494 292.50163 292.50163 93412.067 93412.067 -2300.1134 -2300.1134 Loop time of 52.3158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.652 ns/day, 14.532 hours/ns, 19.115 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.938 | 51.938 | 51.938 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086287 | 0.086287 | 0.086287 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27122 | 0.27122 | 0.27122 | 0.0 | 0.52 Other | | 0.02025 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560748 ave 560748 max 560748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560748 Ave neighs/atom = 140.187 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.237852660209, Press = 1.52585966216476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 727000 -9025.652 -9025.652 -9176.8494 -9176.8494 292.50163 292.50163 93412.067 93412.067 -2300.1134 -2300.1134 728000 -9028.7938 -9028.7938 -9178.9751 -9178.9751 290.53591 290.53591 93440.806 93440.806 -627.20399 -627.20399 Loop time of 51.4948 on 1 procs for 1000 steps with 4000 atoms Performance: 1.678 ns/day, 14.304 hours/ns, 19.419 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.944 | 50.944 | 50.944 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10742 | 0.10742 | 0.10742 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42272 | 0.42272 | 0.42272 | 0.0 | 0.82 Other | | 0.02043 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560040 ave 560040 max 560040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560040 Ave neighs/atom = 140.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.239174316377, Press = 1.56265152336408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 728000 -9028.7938 -9028.7938 -9178.9751 -9178.9751 290.53591 290.53591 93440.806 93440.806 -627.20399 -627.20399 729000 -9033.7653 -9033.7653 -9183.4567 -9183.4567 289.58805 289.58805 93373.951 93373.951 2037.3189 2037.3189 Loop time of 51.7516 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.375 hours/ns, 19.323 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.303 | 51.303 | 51.303 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086244 | 0.086244 | 0.086244 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3417 | 0.3417 | 0.3417 | 0.0 | 0.66 Other | | 0.0205 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559678 ave 559678 max 559678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559678 Ave neighs/atom = 139.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.239767573358, Press = 1.58725223407182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 729000 -9033.7653 -9033.7653 -9183.4567 -9183.4567 289.58805 289.58805 93373.951 93373.951 2037.3189 2037.3189 730000 -9028.3225 -9028.3225 -9177.6993 -9177.6993 288.97952 288.97952 93488.491 93488.491 -865.21581 -865.21581 Loop time of 50.153 on 1 procs for 1000 steps with 4000 atoms Performance: 1.723 ns/day, 13.931 hours/ns, 19.939 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.621 | 49.621 | 49.621 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1394 | 0.1394 | 0.1394 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37257 | 0.37257 | 0.37257 | 0.0 | 0.74 Other | | 0.02017 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560438 ave 560438 max 560438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560438 Ave neighs/atom = 140.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.237324917585, Press = 1.50477035149832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 730000 -9028.3225 -9028.3225 -9177.6993 -9177.6993 288.97952 288.97952 93488.491 93488.491 -865.21581 -865.21581 731000 -9031.0506 -9031.0506 -9181.4725 -9181.4725 291.00144 291.00144 93369.61 93369.61 1956.6868 1956.6868 Loop time of 49.4548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.747 ns/day, 13.737 hours/ns, 20.220 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.984 | 48.984 | 48.984 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086907 | 0.086907 | 0.086907 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3637 | 0.3637 | 0.3637 | 0.0 | 0.74 Other | | 0.02021 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559724 ave 559724 max 559724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559724 Ave neighs/atom = 139.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.2373798084, Press = 1.54543310948562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 731000 -9031.0506 -9031.0506 -9181.4725 -9181.4725 291.00144 291.00144 93369.61 93369.61 1956.6868 1956.6868 732000 -9022.7549 -9022.7549 -9178.0992 -9178.0992 300.52402 300.52402 93383.26 93383.26 -1108.3944 -1108.3944 Loop time of 50.6728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.705 ns/day, 14.076 hours/ns, 19.734 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.023 | 50.023 | 50.023 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18659 | 0.18659 | 0.18659 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40327 | 0.40327 | 0.40327 | 0.0 | 0.80 Other | | 0.06035 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560418 ave 560418 max 560418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560418 Ave neighs/atom = 140.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.238872869509, Press = 1.49045041094157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 732000 -9022.7549 -9022.7549 -9178.0992 -9178.0992 300.52402 300.52402 93383.26 93383.26 -1108.3944 -1108.3944 733000 -9027.7935 -9027.7935 -9178.2966 -9178.2966 291.15836 291.15836 93418.464 93418.464 -2534.6286 -2534.6286 Loop time of 50.1886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.941 hours/ns, 19.925 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.519 | 49.519 | 49.519 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14668 | 0.14668 | 0.14668 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50296 | 0.50296 | 0.50296 | 0.0 | 1.00 Other | | 0.02033 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560688 ave 560688 max 560688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560688 Ave neighs/atom = 140.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.240093045433, Press = 1.51469691967044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 733000 -9027.7935 -9027.7935 -9178.2966 -9178.2966 291.15836 291.15836 93418.464 93418.464 -2534.6286 -2534.6286 734000 -9029.6985 -9029.6985 -9180.8709 -9180.8709 292.45316 292.45316 93320.243 93320.243 2322.7482 2322.7482 Loop time of 52.2187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.505 hours/ns, 19.150 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.687 | 51.687 | 51.687 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11737 | 0.11737 | 0.11737 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3536 | 0.3536 | 0.3536 | 0.0 | 0.68 Other | | 0.06069 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560376 ave 560376 max 560376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560376 Ave neighs/atom = 140.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.239176796611, Press = 1.53484917322185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 734000 -9029.6985 -9029.6985 -9180.8709 -9180.8709 292.45316 292.45316 93320.243 93320.243 2322.7482 2322.7482 735000 -9029.3489 -9029.3489 -9176.7281 -9176.7281 285.11494 285.11494 93450.6 93450.6 -2763.0514 -2763.0514 Loop time of 49.1799 on 1 procs for 1000 steps with 4000 atoms Performance: 1.757 ns/day, 13.661 hours/ns, 20.334 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.626 | 48.626 | 48.626 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066651 | 0.066651 | 0.066651 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41629 | 0.41629 | 0.41629 | 0.0 | 0.85 Other | | 0.07093 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560590 ave 560590 max 560590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560590 Ave neighs/atom = 140.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.239173319162, Press = 1.49350394840668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 735000 -9029.3489 -9029.3489 -9176.7281 -9176.7281 285.11494 285.11494 93450.6 93450.6 -2763.0514 -2763.0514 736000 -9033.9713 -9033.9713 -9184.9466 -9184.9466 292.07211 292.07211 93353.429 93353.429 2738.3834 2738.3834 Loop time of 48.5224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.478 hours/ns, 20.609 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.044 | 48.044 | 48.044 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3114 | 0.3114 | 0.3114 | 0.0 | 0.64 Other | | 0.06021 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560238 ave 560238 max 560238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560238 Ave neighs/atom = 140.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.236678165904, Press = 1.49904018086614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 736000 -9033.9713 -9033.9713 -9184.9466 -9184.9466 292.07211 292.07211 93353.429 93353.429 2738.3834 2738.3834 737000 -9029.7009 -9029.7009 -9180.6471 -9180.6471 292.01567 292.01567 93425.94 93425.94 -1188.3135 -1188.3135 Loop time of 48.7785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.771 ns/day, 13.550 hours/ns, 20.501 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.269 | 48.269 | 48.269 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10664 | 0.10664 | 0.10664 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32249 | 0.32249 | 0.32249 | 0.0 | 0.66 Other | | 0.08046 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560392 ave 560392 max 560392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560392 Ave neighs/atom = 140.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.236131003036, Press = 1.45945782316591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 737000 -9029.7009 -9029.7009 -9180.6471 -9180.6471 292.01567 292.01567 93425.94 93425.94 -1188.3135 -1188.3135 738000 -9029.2433 -9029.2433 -9184.2227 -9184.2227 299.81823 299.81823 93415.885 93415.885 -797.45141 -797.45141 Loop time of 48.4825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.467 hours/ns, 20.626 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.983 | 47.983 | 47.983 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086402 | 0.086402 | 0.086402 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39277 | 0.39277 | 0.39277 | 0.0 | 0.81 Other | | 0.02039 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560180 ave 560180 max 560180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560180 Ave neighs/atom = 140.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.233178932372, Press = 1.47157707278675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 738000 -9029.2433 -9029.2433 -9184.2227 -9184.2227 299.81823 299.81823 93415.885 93415.885 -797.45141 -797.45141 739000 -9030.9169 -9030.9169 -9179.7712 -9179.7712 287.96873 287.96873 93403.531 93403.531 -206.79519 -206.79519 Loop time of 48.9283 on 1 procs for 1000 steps with 4000 atoms Performance: 1.766 ns/day, 13.591 hours/ns, 20.438 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.349 | 48.349 | 48.349 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12656 | 0.12656 | 0.12656 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39242 | 0.39242 | 0.39242 | 0.0 | 0.80 Other | | 0.06024 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560260 ave 560260 max 560260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560260 Ave neighs/atom = 140.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232347031033, Press = 1.5241512714723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 739000 -9030.9169 -9030.9169 -9179.7712 -9179.7712 287.96873 287.96873 93403.531 93403.531 -206.79519 -206.79519 740000 -9022.9692 -9022.9692 -9177.6923 -9177.6923 299.32248 299.32248 93371.553 93371.553 3307.9597 3307.9597 Loop time of 47.1719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.103 hours/ns, 21.199 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.753 | 46.753 | 46.753 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15652 | 0.15652 | 0.15652 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24218 | 0.24218 | 0.24218 | 0.0 | 0.51 Other | | 0.02034 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560306 ave 560306 max 560306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560306 Ave neighs/atom = 140.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231737502458, Press = 1.48158714965473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 740000 -9022.9692 -9022.9692 -9177.6923 -9177.6923 299.32248 299.32248 93371.553 93371.553 3307.9597 3307.9597 741000 -9030.3694 -9030.3694 -9180.8941 -9180.8941 291.20014 291.20014 93374.922 93374.922 2065.0986 2065.0986 Loop time of 48.7917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.771 ns/day, 13.553 hours/ns, 20.495 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.289 | 48.289 | 48.289 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12679 | 0.12679 | 0.12679 | 0.0 | 0.26 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35526 | 0.35526 | 0.35526 | 0.0 | 0.73 Other | | 0.02032 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560870 ave 560870 max 560870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560870 Ave neighs/atom = 140.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.23297506259, Press = 1.49092455301736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 741000 -9030.3694 -9030.3694 -9180.8941 -9180.8941 291.20014 291.20014 93374.922 93374.922 2065.0986 2065.0986 742000 -9024.5663 -9024.5663 -9179.0336 -9179.0336 298.82756 298.82756 93357.251 93357.251 220.46358 220.46358 Loop time of 54.6599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.183 hours/ns, 18.295 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.202 | 54.202 | 54.202 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12646 | 0.12646 | 0.12646 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29102 | 0.29102 | 0.29102 | 0.0 | 0.53 Other | | 0.04016 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560446 ave 560446 max 560446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560446 Ave neighs/atom = 140.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.235305917293, Press = 1.53310009436889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 742000 -9024.5663 -9024.5663 -9179.0336 -9179.0336 298.82756 298.82756 93357.251 93357.251 220.46358 220.46358 743000 -9026.5547 -9026.5547 -9178.7899 -9178.7899 294.50938 294.50938 93391.988 93391.988 -3058.1737 -3058.1737 Loop time of 57.0471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.515 ns/day, 15.846 hours/ns, 17.529 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.508 | 56.508 | 56.508 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12818 | 0.12818 | 0.12818 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39056 | 0.39056 | 0.39056 | 0.0 | 0.68 Other | | 0.02019 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560438 ave 560438 max 560438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560438 Ave neighs/atom = 140.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.235259592498, Press = 1.50457042113532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 743000 -9026.5547 -9026.5547 -9178.7899 -9178.7899 294.50938 294.50938 93391.988 93391.988 -3058.1737 -3058.1737 744000 -9035.2062 -9035.2062 -9186.0129 -9186.0129 291.74573 291.74573 93372.968 93372.968 -921.65797 -921.65797 Loop time of 52.9941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.630 ns/day, 14.721 hours/ns, 18.870 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.443 | 52.443 | 52.443 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08709 | 0.08709 | 0.08709 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40308 | 0.40308 | 0.40308 | 0.0 | 0.76 Other | | 0.06094 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560212 ave 560212 max 560212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560212 Ave neighs/atom = 140.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.23422329401, Press = 1.49308103712493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 744000 -9035.2062 -9035.2062 -9186.0129 -9186.0129 291.74573 291.74573 93372.968 93372.968 -921.65797 -921.65797 745000 -9027.3619 -9027.3619 -9180.5593 -9180.5593 296.37081 296.37081 93394.1 93394.1 899.36261 899.36261 Loop time of 53.177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.771 hours/ns, 18.805 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.648 | 52.648 | 52.648 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085878 | 0.085878 | 0.085878 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38236 | 0.38236 | 0.38236 | 0.0 | 0.72 Other | | 0.06036 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560636 ave 560636 max 560636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560636 Ave neighs/atom = 140.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232799334846, Press = 1.49257282880943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 745000 -9027.3619 -9027.3619 -9180.5593 -9180.5593 296.37081 296.37081 93394.1 93394.1 899.36261 899.36261 746000 -9027.3367 -9027.3367 -9180.6884 -9180.6884 296.66917 296.66917 93359.091 93359.091 -1628.5134 -1628.5134 Loop time of 53.172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.770 hours/ns, 18.807 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.635 | 52.635 | 52.635 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10668 | 0.10668 | 0.10668 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41009 | 0.41009 | 0.41009 | 0.0 | 0.77 Other | | 0.02074 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560426 ave 560426 max 560426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560426 Ave neighs/atom = 140.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230954503123, Press = 1.50223919345051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 746000 -9027.3367 -9027.3367 -9180.6884 -9180.6884 296.66917 296.66917 93359.091 93359.091 -1628.5134 -1628.5134 747000 -9026.0251 -9026.0251 -9177.9945 -9177.9945 293.99498 293.99498 93442.746 93442.746 -1268.2192 -1268.2192 Loop time of 52.4017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.556 hours/ns, 19.083 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.947 | 51.947 | 51.947 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056382 | 0.056382 | 0.056382 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3579 | 0.3579 | 0.3579 | 0.0 | 0.68 Other | | 0.04019 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560458 ave 560458 max 560458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560458 Ave neighs/atom = 140.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229219206463, Press = 1.46025532066806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 747000 -9026.0251 -9026.0251 -9177.9945 -9177.9945 293.99498 293.99498 93442.746 93442.746 -1268.2192 -1268.2192 748000 -9024.504 -9024.504 -9179.81 -9179.81 300.45 300.45 93274.038 93274.038 1894.2921 1894.2921 Loop time of 54.0817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.023 hours/ns, 18.491 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.552 | 53.552 | 53.552 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10647 | 0.10647 | 0.10647 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40271 | 0.40271 | 0.40271 | 0.0 | 0.74 Other | | 0.02093 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559990 ave 559990 max 559990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559990 Ave neighs/atom = 139.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228781779661, Press = 1.48556698726496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 748000 -9024.504 -9024.504 -9179.81 -9179.81 300.45 300.45 93274.038 93274.038 1894.2921 1894.2921 749000 -9029.8319 -9029.8319 -9180.3366 -9180.3366 291.16142 291.16142 93467.863 93467.863 -2168.9941 -2168.9941 Loop time of 53.2455 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.790 hours/ns, 18.781 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.605 | 52.605 | 52.605 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19716 | 0.19716 | 0.19716 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3831 | 0.3831 | 0.3831 | 0.0 | 0.72 Other | | 0.0602 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561054 ave 561054 max 561054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561054 Ave neighs/atom = 140.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.23112958058, Press = 1.4830148675837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 749000 -9029.8319 -9029.8319 -9180.3366 -9180.3366 291.16142 291.16142 93467.863 93467.863 -2168.9941 -2168.9941 750000 -9023.1665 -9023.1665 -9177.6651 -9177.6651 298.88795 298.88795 93189.193 93189.193 5262.844 5262.844 Loop time of 44.3328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.949 ns/day, 12.315 hours/ns, 22.557 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.87 | 43.87 | 43.87 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066349 | 0.066349 | 0.066349 | 0.0 | 0.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37689 | 0.37689 | 0.37689 | 0.0 | 0.85 Other | | 0.02002 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559894 ave 559894 max 559894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559894 Ave neighs/atom = 139.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232558234353, Press = 1.47076117245453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 750000 -9023.1665 -9023.1665 -9177.6651 -9177.6651 298.88795 298.88795 93189.193 93189.193 5262.844 5262.844 751000 -9028.903 -9028.903 -9179.2117 -9179.2117 290.7823 290.7823 93358.91 93358.91 -492.86886 -492.86886 Loop time of 41.7189 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.589 hours/ns, 23.970 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.3 | 41.3 | 41.3 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067667 | 0.067667 | 0.067667 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33103 | 0.33103 | 0.33103 | 0.0 | 0.79 Other | | 0.02059 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561450 ave 561450 max 561450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561450 Ave neighs/atom = 140.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.233075303859, Press = 1.45457574123047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 751000 -9028.903 -9028.903 -9179.2117 -9179.2117 290.7823 290.7823 93358.91 93358.91 -492.86886 -492.86886 752000 -9034.9016 -9034.9016 -9185.6425 -9185.6425 291.6185 291.6185 93292.115 93292.115 3091.1665 3091.1665 Loop time of 39.5314 on 1 procs for 1000 steps with 4000 atoms Performance: 2.186 ns/day, 10.981 hours/ns, 25.296 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.215 | 39.215 | 39.215 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046607 | 0.046607 | 0.046607 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24938 | 0.24938 | 0.24938 | 0.0 | 0.63 Other | | 0.02028 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560654 ave 560654 max 560654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560654 Ave neighs/atom = 140.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232598678018, Press = 1.48147600002912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 752000 -9034.9016 -9034.9016 -9185.6425 -9185.6425 291.6185 291.6185 93292.115 93292.115 3091.1665 3091.1665 753000 -9029.3594 -9029.3594 -9178.605 -9178.605 288.72571 288.72571 93514.939 93514.939 -1178.3428 -1178.3428 Loop time of 40.5799 on 1 procs for 1000 steps with 4000 atoms Performance: 2.129 ns/day, 11.272 hours/ns, 24.643 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.113 | 40.113 | 40.113 | 0.0 | 98.85 Neigh | 0.038555 | 0.038555 | 0.038555 | 0.0 | 0.10 Comm | 0.086866 | 0.086866 | 0.086866 | 0.0 | 0.21 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.32052 | 0.32052 | 0.32052 | 0.0 | 0.79 Other | | 0.02118 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559676 ave 559676 max 559676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559676 Ave neighs/atom = 139.919 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231096775548, Press = 1.49332754538998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 753000 -9029.3594 -9029.3594 -9178.605 -9178.605 288.72571 288.72571 93514.939 93514.939 -1178.3428 -1178.3428 754000 -9030.9061 -9030.9061 -9183.9451 -9183.9451 296.06437 296.06437 93485.453 93485.453 -3326.5881 -3326.5881 Loop time of 44.4623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.943 ns/day, 12.351 hours/ns, 22.491 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.039 | 44.039 | 44.039 | 0.0 | 99.05 Neigh | 0.035194 | 0.035194 | 0.035194 | 0.0 | 0.08 Comm | 0.047551 | 0.047551 | 0.047551 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30104 | 0.30104 | 0.30104 | 0.0 | 0.68 Other | | 0.03993 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560104 ave 560104 max 560104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560104 Ave neighs/atom = 140.026 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.23209677597, Press = 1.46414790607065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 754000 -9030.9061 -9030.9061 -9183.9451 -9183.9451 296.06437 296.06437 93485.453 93485.453 -3326.5881 -3326.5881 755000 -9030.6454 -9030.6454 -9181.4021 -9181.4021 291.64898 291.64898 93476.222 93476.222 -3880.0143 -3880.0143 Loop time of 47.9209 on 1 procs for 1000 steps with 4000 atoms Performance: 1.803 ns/day, 13.311 hours/ns, 20.868 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.252 | 47.252 | 47.252 | 0.0 | 98.61 Neigh | 0.05751 | 0.05751 | 0.05751 | 0.0 | 0.12 Comm | 0.12643 | 0.12643 | 0.12643 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46434 | 0.46434 | 0.46434 | 0.0 | 0.97 Other | | 0.02018 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559338 ave 559338 max 559338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559338 Ave neighs/atom = 139.834 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232292793624, Press = 1.49033190535279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 755000 -9030.6454 -9030.6454 -9181.4021 -9181.4021 291.64898 291.64898 93476.222 93476.222 -3880.0143 -3880.0143 756000 -9030.4758 -9030.4758 -9181.8485 -9181.8485 292.8407 292.8407 93543.923 93543.923 1990.6156 1990.6156 Loop time of 46.7224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.978 hours/ns, 21.403 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.293 | 46.293 | 46.293 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12626 | 0.12626 | 0.12626 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2632 | 0.2632 | 0.2632 | 0.0 | 0.56 Other | | 0.04036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559562 ave 559562 max 559562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559562 Ave neighs/atom = 139.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229673952614, Press = 1.47155007727335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 756000 -9030.4758 -9030.4758 -9181.8485 -9181.8485 292.8407 292.8407 93543.923 93543.923 1990.6156 1990.6156 757000 -9034.4502 -9034.4502 -9185.0632 -9185.0632 291.37108 291.37108 93399.055 93399.055 831.64799 831.64799 Loop time of 45.8178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.886 ns/day, 12.727 hours/ns, 21.826 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.329 | 45.329 | 45.329 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085981 | 0.085981 | 0.085981 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34198 | 0.34198 | 0.34198 | 0.0 | 0.75 Other | | 0.06033 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559302 ave 559302 max 559302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559302 Ave neighs/atom = 139.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22888335378, Press = 1.48759672581717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 757000 -9034.4502 -9034.4502 -9185.0632 -9185.0632 291.37108 291.37108 93399.055 93399.055 831.64799 831.64799 758000 -9033.0379 -9033.0379 -9184.0604 -9184.0604 292.16328 292.16328 93353.235 93353.235 2242.5554 2242.5554 Loop time of 45.396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.903 ns/day, 12.610 hours/ns, 22.028 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.897 | 44.897 | 44.897 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10183 | 0.10183 | 0.10183 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35672 | 0.35672 | 0.35672 | 0.0 | 0.79 Other | | 0.04041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560326 ave 560326 max 560326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560326 Ave neighs/atom = 140.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226978605569, Press = 1.46001435099449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 758000 -9033.0379 -9033.0379 -9184.0604 -9184.0604 292.16328 292.16328 93353.235 93353.235 2242.5554 2242.5554 759000 -9026.9182 -9026.9182 -9179.3209 -9179.3209 294.83332 294.83332 93477.308 93477.308 -3845.4518 -3845.4518 Loop time of 45.4759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.632 hours/ns, 21.990 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.006 | 45.006 | 45.006 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066371 | 0.066371 | 0.066371 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38324 | 0.38324 | 0.38324 | 0.0 | 0.84 Other | | 0.02036 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560744 ave 560744 max 560744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560744 Ave neighs/atom = 140.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229347545262, Press = 1.41530901819054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 759000 -9026.9182 -9026.9182 -9179.3209 -9179.3209 294.83332 294.83332 93477.308 93477.308 -3845.4518 -3845.4518 760000 -9032.7963 -9032.7963 -9182.395 -9182.395 289.40868 289.40868 93386.421 93386.421 185.92017 185.92017 Loop time of 46.2359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.869 ns/day, 12.843 hours/ns, 21.628 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.726 | 45.726 | 45.726 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13621 | 0.13621 | 0.13621 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31305 | 0.31305 | 0.31305 | 0.0 | 0.68 Other | | 0.06042 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559576 ave 559576 max 559576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559576 Ave neighs/atom = 139.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228691613457, Press = 1.44818302467069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 760000 -9032.7963 -9032.7963 -9182.395 -9182.395 289.40868 289.40868 93386.421 93386.421 185.92017 185.92017 761000 -9029.5592 -9029.5592 -9180.8685 -9180.8685 292.71812 292.71812 93561.531 93561.531 -3012.3272 -3012.3272 Loop time of 42.3862 on 1 procs for 1000 steps with 4000 atoms Performance: 2.038 ns/day, 11.774 hours/ns, 23.593 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.978 | 41.978 | 41.978 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066086 | 0.066086 | 0.066086 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30198 | 0.30198 | 0.30198 | 0.0 | 0.71 Other | | 0.0402 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560426 ave 560426 max 560426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560426 Ave neighs/atom = 140.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225986522062, Press = 1.4484236814504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 761000 -9029.5592 -9029.5592 -9180.8685 -9180.8685 292.71812 292.71812 93561.531 93561.531 -3012.3272 -3012.3272 762000 -9033.0264 -9033.0264 -9182.2705 -9182.2705 288.72276 288.72276 93406.192 93406.192 -1036.6068 -1036.6068 Loop time of 41.9008 on 1 procs for 1000 steps with 4000 atoms Performance: 2.062 ns/day, 11.639 hours/ns, 23.866 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.352 | 41.352 | 41.352 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12653 | 0.12653 | 0.12653 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38149 | 0.38149 | 0.38149 | 0.0 | 0.91 Other | | 0.04026 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559178 ave 559178 max 559178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559178 Ave neighs/atom = 139.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.224321929299, Press = 1.48853370041377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 762000 -9033.0264 -9033.0264 -9182.2705 -9182.2705 288.72276 288.72276 93406.192 93406.192 -1036.6068 -1036.6068 763000 -9027.4723 -9027.4723 -9180.3429 -9180.3429 295.73855 295.73855 93465.089 93465.089 1086.6335 1086.6335 Loop time of 41.6567 on 1 procs for 1000 steps with 4000 atoms Performance: 2.074 ns/day, 11.571 hours/ns, 24.006 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.127 | 41.127 | 41.127 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066405 | 0.066405 | 0.066405 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44296 | 0.44296 | 0.44296 | 0.0 | 1.06 Other | | 0.02041 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559960 ave 559960 max 559960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559960 Ave neighs/atom = 139.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223962922802, Press = 1.46386740624098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 763000 -9027.4723 -9027.4723 -9180.3429 -9180.3429 295.73855 295.73855 93465.089 93465.089 1086.6335 1086.6335 764000 -9031.5277 -9031.5277 -9180.1589 -9180.1589 287.537 287.537 93465.603 93465.603 -1733.6323 -1733.6323 Loop time of 41.5363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.080 ns/day, 11.538 hours/ns, 24.075 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.037 | 41.037 | 41.037 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085727 | 0.085727 | 0.085727 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32296 | 0.32296 | 0.32296 | 0.0 | 0.78 Other | | 0.09041 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559834 ave 559834 max 559834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559834 Ave neighs/atom = 139.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226153542311, Press = 1.45415466518575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 764000 -9031.5277 -9031.5277 -9180.1589 -9180.1589 287.537 287.537 93465.603 93465.603 -1733.6323 -1733.6323 765000 -9033.029 -9033.029 -9182.7201 -9182.7201 289.58765 289.58765 93381.43 93381.43 2035.7229 2035.7229 Loop time of 41.4663 on 1 procs for 1000 steps with 4000 atoms Performance: 2.084 ns/day, 11.518 hours/ns, 24.116 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.038 | 41.038 | 41.038 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085762 | 0.085762 | 0.085762 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3222 | 0.3222 | 0.3222 | 0.0 | 0.78 Other | | 0.02029 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559694 ave 559694 max 559694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559694 Ave neighs/atom = 139.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227081183225, Press = 1.47057049971274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 765000 -9033.029 -9033.029 -9182.7201 -9182.7201 289.58765 289.58765 93381.43 93381.43 2035.7229 2035.7229 766000 -9032.2543 -9032.2543 -9181.6357 -9181.6357 288.98852 288.98852 93396.397 93396.397 229.32212 229.32212 Loop time of 41.767 on 1 procs for 1000 steps with 4000 atoms Performance: 2.069 ns/day, 11.602 hours/ns, 23.942 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.281 | 41.281 | 41.281 | 0.0 | 98.84 Neigh | 0.0388 | 0.0388 | 0.0388 | 0.0 | 0.09 Comm | 0.066457 | 0.066457 | 0.066457 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32082 | 0.32082 | 0.32082 | 0.0 | 0.77 Other | | 0.06013 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559728 ave 559728 max 559728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559728 Ave neighs/atom = 139.932 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227011538061, Press = 1.43815239444012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 766000 -9032.2543 -9032.2543 -9181.6357 -9181.6357 288.98852 288.98852 93396.397 93396.397 229.32212 229.32212 767000 -9030.2153 -9030.2153 -9182.5009 -9182.5009 294.6068 294.6068 93379.469 93379.469 477.546 477.546 Loop time of 43.9671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.965 ns/day, 12.213 hours/ns, 22.744 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.43 | 43.43 | 43.43 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17619 | 0.17619 | 0.17619 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32068 | 0.32068 | 0.32068 | 0.0 | 0.73 Other | | 0.04025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560394 ave 560394 max 560394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560394 Ave neighs/atom = 140.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.224447190646, Press = 1.43771849772389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 767000 -9030.2153 -9030.2153 -9182.5009 -9182.5009 294.6068 294.6068 93379.469 93379.469 477.546 477.546 768000 -9035.4463 -9035.4463 -9183.0606 -9183.0606 285.56987 285.56987 93406.311 93406.311 -1740.7227 -1740.7227 Loop time of 47.8652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.805 ns/day, 13.296 hours/ns, 20.892 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.335 | 47.335 | 47.335 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12645 | 0.12645 | 0.12645 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36166 | 0.36166 | 0.36166 | 0.0 | 0.76 Other | | 0.04163 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560350 ave 560350 max 560350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560350 Ave neighs/atom = 140.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22332356007, Press = 1.4277332881567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 768000 -9035.4463 -9035.4463 -9183.0606 -9183.0606 285.56987 285.56987 93406.311 93406.311 -1740.7227 -1740.7227 769000 -9029.9667 -9029.9667 -9182.6498 -9182.6498 295.37574 295.37574 93406.74 93406.74 1057.0464 1057.0464 Loop time of 45.6031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.668 hours/ns, 21.928 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.101 | 45.101 | 45.101 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066807 | 0.066807 | 0.066807 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35394 | 0.35394 | 0.35394 | 0.0 | 0.78 Other | | 0.08151 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560282 ave 560282 max 560282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560282 Ave neighs/atom = 140.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223244286583, Press = 1.45081289740276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 769000 -9029.9667 -9029.9667 -9182.6498 -9182.6498 295.37574 295.37574 93406.74 93406.74 1057.0464 1057.0464 770000 -9025.4978 -9025.4978 -9179.1608 -9179.1608 297.27154 297.27154 93411.345 93411.345 -801.17784 -801.17784 Loop time of 45.5162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.643 hours/ns, 21.970 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.064 | 45.064 | 45.064 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067088 | 0.067088 | 0.067088 | 0.0 | 0.15 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.32422 | 0.32422 | 0.32422 | 0.0 | 0.71 Other | | 0.06047 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560376 ave 560376 max 560376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560376 Ave neighs/atom = 140.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.224350505797, Press = 1.43653406737187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 770000 -9025.4978 -9025.4978 -9179.1608 -9179.1608 297.27154 297.27154 93411.345 93411.345 -801.17784 -801.17784 771000 -9032.9911 -9032.9911 -9185.3469 -9185.3469 294.74245 294.74245 93406.942 93406.942 -1054.7063 -1054.7063 Loop time of 46.6428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.852 ns/day, 12.956 hours/ns, 21.440 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.159 | 46.159 | 46.159 | 0.0 | 98.96 Neigh | 0.038076 | 0.038076 | 0.038076 | 0.0 | 0.08 Comm | 0.087401 | 0.087401 | 0.087401 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33779 | 0.33779 | 0.33779 | 0.0 | 0.72 Other | | 0.02049 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559808 ave 559808 max 559808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559808 Ave neighs/atom = 139.952 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226610072043, Press = 1.51759861365573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 771000 -9032.9911 -9032.9911 -9185.3469 -9185.3469 294.74245 294.74245 93406.942 93406.942 -1054.7063 -1054.7063 772000 -9029.9158 -9029.9158 -9184.5459 -9184.5459 299.1424 299.1424 93425.044 93425.044 -1536.9377 -1536.9377 Loop time of 44.15 on 1 procs for 1000 steps with 4000 atoms Performance: 1.957 ns/day, 12.264 hours/ns, 22.650 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.658 | 43.658 | 43.658 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04714 | 0.04714 | 0.04714 | 0.0 | 0.11 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.33439 | 0.33439 | 0.33439 | 0.0 | 0.76 Other | | 0.1106 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560156 ave 560156 max 560156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560156 Ave neighs/atom = 140.039 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227898701617, Press = 1.47034464046052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 772000 -9029.9158 -9029.9158 -9184.5459 -9184.5459 299.1424 299.1424 93425.044 93425.044 -1536.9377 -1536.9377 773000 -9035.8807 -9035.8807 -9184.6531 -9184.6531 287.81036 287.81036 93530.756 93530.756 -3067.6729 -3067.6729 Loop time of 43.9655 on 1 procs for 1000 steps with 4000 atoms Performance: 1.965 ns/day, 12.213 hours/ns, 22.745 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.484 | 43.484 | 43.484 | 0.0 | 98.91 Neigh | 0.03638 | 0.03638 | 0.03638 | 0.0 | 0.08 Comm | 0.097811 | 0.097811 | 0.097811 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30649 | 0.30649 | 0.30649 | 0.0 | 0.70 Other | | 0.04035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559966 ave 559966 max 559966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559966 Ave neighs/atom = 139.992 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227309722724, Press = 1.43980801790122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 773000 -9035.8807 -9035.8807 -9184.6531 -9184.6531 287.81036 287.81036 93530.756 93530.756 -3067.6729 -3067.6729 774000 -9028.3975 -9028.3975 -9180.1437 -9180.1437 293.56326 293.56326 93491.834 93491.834 -3588.0284 -3588.0284 Loop time of 44.7789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.929 ns/day, 12.439 hours/ns, 22.332 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.338 | 44.338 | 44.338 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094939 | 0.094939 | 0.094939 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29511 | 0.29511 | 0.29511 | 0.0 | 0.66 Other | | 0.05058 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559496 ave 559496 max 559496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559496 Ave neighs/atom = 139.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227540007746, Press = 1.46539543270887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 774000 -9028.3975 -9028.3975 -9180.1437 -9180.1437 293.56326 293.56326 93491.834 93491.834 -3588.0284 -3588.0284 775000 -9034.7739 -9034.7739 -9185.3996 -9185.3996 291.39581 291.39581 93461.419 93461.419 -2112.3865 -2112.3865 Loop time of 45.2824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.578 hours/ns, 22.084 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.739 | 44.739 | 44.739 | 0.0 | 98.80 Neigh | 0.014401 | 0.014401 | 0.014401 | 0.0 | 0.03 Comm | 0.14784 | 0.14784 | 0.14784 | 0.0 | 0.33 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.29684 | 0.29684 | 0.29684 | 0.0 | 0.66 Other | | 0.0845 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559832 ave 559832 max 559832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559832 Ave neighs/atom = 139.958 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22946995738, Press = 1.40258316430737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 775000 -9034.7739 -9034.7739 -9185.3996 -9185.3996 291.39581 291.39581 93461.419 93461.419 -2112.3865 -2112.3865 776000 -9030.5249 -9030.5249 -9183.1558 -9183.1558 295.27487 295.27487 93449.845 93449.845 525.37131 525.37131 Loop time of 44.2879 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.302 hours/ns, 22.580 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.8 | 43.8 | 43.8 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047252 | 0.047252 | 0.047252 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42017 | 0.42017 | 0.42017 | 0.0 | 0.95 Other | | 0.02037 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560110 ave 560110 max 560110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560110 Ave neighs/atom = 140.028 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228856233468, Press = 1.47888107168114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 776000 -9030.5249 -9030.5249 -9183.1558 -9183.1558 295.27487 295.27487 93449.845 93449.845 525.37131 525.37131 777000 -9037.1674 -9037.1674 -9187.4913 -9187.4913 290.81174 290.81174 93470.062 93470.062 2534.1065 2534.1065 Loop time of 42.2508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.045 ns/day, 11.736 hours/ns, 23.668 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.796 | 41.796 | 41.796 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11176 | 0.11176 | 0.11176 | 0.0 | 0.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.27762 | 0.27762 | 0.27762 | 0.0 | 0.66 Other | | 0.06549 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560124 ave 560124 max 560124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560124 Ave neighs/atom = 140.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229685028214, Press = 1.43379273105204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 777000 -9037.1674 -9037.1674 -9187.4913 -9187.4913 290.81174 290.81174 93470.062 93470.062 2534.1065 2534.1065 778000 -9030.0134 -9030.0134 -9184.085 -9184.085 298.06192 298.06192 93462.209 93462.209 1948.6394 1948.6394 Loop time of 43.1094 on 1 procs for 1000 steps with 4000 atoms Performance: 2.004 ns/day, 11.975 hours/ns, 23.197 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.497 | 42.497 | 42.497 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18704 | 0.18704 | 0.18704 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40467 | 0.40467 | 0.40467 | 0.0 | 0.94 Other | | 0.02047 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559806 ave 559806 max 559806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559806 Ave neighs/atom = 139.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231709686255, Press = 1.44131809196506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 778000 -9030.0134 -9030.0134 -9184.085 -9184.085 298.06192 298.06192 93462.209 93462.209 1948.6394 1948.6394 779000 -9036.4926 -9036.4926 -9187.3133 -9187.3133 291.77292 291.77292 93515.459 93515.459 -66.968467 -66.968467 Loop time of 42.5996 on 1 procs for 1000 steps with 4000 atoms Performance: 2.028 ns/day, 11.833 hours/ns, 23.474 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.13 | 42.13 | 42.13 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067148 | 0.067148 | 0.067148 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34228 | 0.34228 | 0.34228 | 0.0 | 0.80 Other | | 0.06033 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559962 ave 559962 max 559962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559962 Ave neighs/atom = 139.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232086241855, Press = 1.44128238903129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 779000 -9036.4926 -9036.4926 -9187.3133 -9187.3133 291.77292 291.77292 93515.459 93515.459 -66.968467 -66.968467 780000 -9035.8571 -9035.8571 -9186.0751 -9186.0751 290.60697 290.60697 93463.571 93463.571 2005.519 2005.519 Loop time of 42.7529 on 1 procs for 1000 steps with 4000 atoms Performance: 2.021 ns/day, 11.876 hours/ns, 23.390 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.222 | 42.222 | 42.222 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12714 | 0.12714 | 0.12714 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36273 | 0.36273 | 0.36273 | 0.0 | 0.85 Other | | 0.0407 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559528 ave 559528 max 559528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559528 Ave neighs/atom = 139.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.233709473892, Press = 1.44216470725512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 780000 -9035.8571 -9035.8571 -9186.0751 -9186.0751 290.60697 290.60697 93463.571 93463.571 2005.519 2005.519 781000 -9035.6319 -9035.6319 -9191.1627 -9191.1627 300.88485 300.88485 93399.63 93399.63 1620.7433 1620.7433 Loop time of 40.5511 on 1 procs for 1000 steps with 4000 atoms Performance: 2.131 ns/day, 11.264 hours/ns, 24.660 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.186 | 40.186 | 40.186 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067264 | 0.067264 | 0.067264 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25757 | 0.25757 | 0.25757 | 0.0 | 0.64 Other | | 0.04054 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560208 ave 560208 max 560208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560208 Ave neighs/atom = 140.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.234754171876, Press = 1.42385638736471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 781000 -9035.6319 -9035.6319 -9191.1627 -9191.1627 300.88485 300.88485 93399.63 93399.63 1620.7433 1620.7433 782000 -9036.248 -9036.248 -9188.2374 -9188.2374 294.03366 294.03366 93447.822 93447.822 1945.4948 1945.4948 Loop time of 44.71 on 1 procs for 1000 steps with 4000 atoms Performance: 1.932 ns/day, 12.419 hours/ns, 22.366 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.24 | 44.24 | 44.24 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067191 | 0.067191 | 0.067191 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34234 | 0.34234 | 0.34234 | 0.0 | 0.77 Other | | 0.06054 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560408 ave 560408 max 560408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560408 Ave neighs/atom = 140.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.234565099261, Press = 1.46166908836774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 782000 -9036.248 -9036.248 -9188.2374 -9188.2374 294.03366 294.03366 93447.822 93447.822 1945.4948 1945.4948 783000 -9040.3896 -9040.3896 -9191.8374 -9191.8374 292.98595 292.98595 93453.654 93453.654 -1545.4007 -1545.4007 Loop time of 42.8883 on 1 procs for 1000 steps with 4000 atoms Performance: 2.015 ns/day, 11.913 hours/ns, 23.316 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.449 | 42.449 | 42.449 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066755 | 0.066755 | 0.066755 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3523 | 0.3523 | 0.3523 | 0.0 | 0.82 Other | | 0.02022 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560290 ave 560290 max 560290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560290 Ave neighs/atom = 140.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230811769131, Press = 1.3821899887895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 783000 -9040.3896 -9040.3896 -9191.8374 -9191.8374 292.98595 292.98595 93453.654 93453.654 -1545.4007 -1545.4007 784000 -9034.9474 -9034.9474 -9186.7049 -9186.7049 293.58509 293.58509 93505.968 93505.968 -544.2964 -544.2964 Loop time of 37.4294 on 1 procs for 1000 steps with 4000 atoms Performance: 2.308 ns/day, 10.397 hours/ns, 26.717 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.038 | 37.038 | 37.038 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053956 | 0.053956 | 0.053956 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28458 | 0.28458 | 0.28458 | 0.0 | 0.76 Other | | 0.05241 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560180 ave 560180 max 560180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560180 Ave neighs/atom = 140.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230155910591, Press = 1.43301991977882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 784000 -9034.9474 -9034.9474 -9186.7049 -9186.7049 293.58509 293.58509 93505.968 93505.968 -544.2964 -544.2964 785000 -9036.2344 -9036.2344 -9186.8239 -9186.8239 291.32552 291.32552 93542.545 93542.545 -965.58876 -965.58876 Loop time of 41.4212 on 1 procs for 1000 steps with 4000 atoms Performance: 2.086 ns/day, 11.506 hours/ns, 24.142 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.921 | 40.921 | 40.921 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066478 | 0.066478 | 0.066478 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41342 | 0.41342 | 0.41342 | 0.0 | 1.00 Other | | 0.02044 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559526 ave 559526 max 559526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559526 Ave neighs/atom = 139.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230104305024, Press = 1.39391139022079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 785000 -9036.2344 -9036.2344 -9186.8239 -9186.8239 291.32552 291.32552 93542.545 93542.545 -965.58876 -965.58876 786000 -9029.7695 -9029.7695 -9184.4026 -9184.4026 299.1482 299.1482 93352.182 93352.182 -726.55889 -726.55889 Loop time of 36.8436 on 1 procs for 1000 steps with 4000 atoms Performance: 2.345 ns/day, 10.234 hours/ns, 27.142 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.348 | 36.348 | 36.348 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10725 | 0.10725 | 0.10725 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34327 | 0.34327 | 0.34327 | 0.0 | 0.93 Other | | 0.04527 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559422 ave 559422 max 559422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559422 Ave neighs/atom = 139.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231677384757, Press = 1.41224473709004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 786000 -9029.7695 -9029.7695 -9184.4026 -9184.4026 299.1482 299.1482 93352.182 93352.182 -726.55889 -726.55889 787000 -9036.3029 -9036.3029 -9187.3345 -9187.3345 292.18087 292.18087 93499.785 93499.785 -206.31738 -206.31738 Loop time of 49.1025 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.640 hours/ns, 20.366 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.532 | 48.532 | 48.532 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12725 | 0.12725 | 0.12725 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39269 | 0.39269 | 0.39269 | 0.0 | 0.80 Other | | 0.0506 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560786 ave 560786 max 560786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560786 Ave neighs/atom = 140.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231768504565, Press = 1.41518789125402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 787000 -9036.3029 -9036.3029 -9187.3345 -9187.3345 292.18087 292.18087 93499.785 93499.785 -206.31738 -206.31738 788000 -9036.5971 -9036.5971 -9187.9343 -9187.9343 292.77209 292.77209 93593.259 93593.259 -2007.4359 -2007.4359 Loop time of 55.6281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.452 hours/ns, 17.977 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.951 | 54.951 | 54.951 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20121 | 0.20121 | 0.20121 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43177 | 0.43177 | 0.43177 | 0.0 | 0.78 Other | | 0.0445 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559896 ave 559896 max 559896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559896 Ave neighs/atom = 139.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232619514875, Press = 1.39683020371769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 788000 -9036.5971 -9036.5971 -9187.9343 -9187.9343 292.77209 292.77209 93593.259 93593.259 -2007.4359 -2007.4359 789000 -9033.0262 -9033.0262 -9187.5042 -9187.5042 298.84809 298.84809 93430.169 93430.169 -578.85553 -578.85553 Loop time of 55.443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.401 hours/ns, 18.037 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.934 | 54.934 | 54.934 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095589 | 0.095589 | 0.095589 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39342 | 0.39342 | 0.39342 | 0.0 | 0.71 Other | | 0.01989 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559030 ave 559030 max 559030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559030 Ave neighs/atom = 139.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232185490468, Press = 1.42677716790528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 789000 -9033.0262 -9033.0262 -9187.5042 -9187.5042 298.84809 298.84809 93430.169 93430.169 -578.85553 -578.85553 790000 -9038.7626 -9038.7626 -9188.9761 -9188.9761 290.59827 290.59827 93421.589 93421.589 1980.3519 1980.3519 Loop time of 46.7399 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.983 hours/ns, 21.395 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.241 | 46.241 | 46.241 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1326 | 0.1326 | 0.1326 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32589 | 0.32589 | 0.32589 | 0.0 | 0.70 Other | | 0.04021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560222 ave 560222 max 560222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560222 Ave neighs/atom = 140.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.23022233337, Press = 1.38082883805448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 790000 -9038.7626 -9038.7626 -9188.9761 -9188.9761 290.59827 290.59827 93421.589 93421.589 1980.3519 1980.3519 791000 -9036.5682 -9036.5682 -9189.4311 -9189.4311 295.72362 295.72362 93487.031 93487.031 289.59254 289.59254 Loop time of 55.6263 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.452 hours/ns, 17.977 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.101 | 55.101 | 55.101 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37715 | 0.37715 | 0.37715 | 0.0 | 0.68 Other | | 0.0263 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560232 ave 560232 max 560232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560232 Ave neighs/atom = 140.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228990825559, Press = 1.41351314644915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 791000 -9036.5682 -9036.5682 -9189.4311 -9189.4311 295.72362 295.72362 93487.031 93487.031 289.59254 289.59254 792000 -9039.8556 -9039.8556 -9188.9664 -9188.9664 288.46498 288.46498 93454.287 93454.287 -263.62287 -263.62287 Loop time of 42.7589 on 1 procs for 1000 steps with 4000 atoms Performance: 2.021 ns/day, 11.877 hours/ns, 23.387 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.277 | 42.277 | 42.277 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11482 | 0.11482 | 0.11482 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32817 | 0.32817 | 0.32817 | 0.0 | 0.77 Other | | 0.03932 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559872 ave 559872 max 559872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559872 Ave neighs/atom = 139.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226763325801, Press = 1.36652225862406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 792000 -9039.8556 -9039.8556 -9188.9664 -9188.9664 288.46498 288.46498 93454.287 93454.287 -263.62287 -263.62287 793000 -9033.9995 -9033.9995 -9187.1604 -9187.1604 296.30014 296.30014 93474.863 93474.863 -3793.4041 -3793.4041 Loop time of 52.5834 on 1 procs for 1000 steps with 4000 atoms Performance: 1.643 ns/day, 14.606 hours/ns, 19.017 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.976 | 51.976 | 51.976 | 0.0 | 98.85 Neigh | 0.038249 | 0.038249 | 0.038249 | 0.0 | 0.07 Comm | 0.10841 | 0.10841 | 0.10841 | 0.0 | 0.21 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.41866 | 0.41866 | 0.41866 | 0.0 | 0.80 Other | | 0.04195 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560228 ave 560228 max 560228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560228 Ave neighs/atom = 140.057 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225389245198, Press = 1.41041548724683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 793000 -9033.9995 -9033.9995 -9187.1604 -9187.1604 296.30014 296.30014 93474.863 93474.863 -3793.4041 -3793.4041 794000 -9040.1539 -9040.1539 -9189.6956 -9189.6956 289.29857 289.29857 93452.074 93452.074 1196.302 1196.302 Loop time of 52.2996 on 1 procs for 1000 steps with 4000 atoms Performance: 1.652 ns/day, 14.528 hours/ns, 19.121 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.616 | 51.616 | 51.616 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14011 | 0.14011 | 0.14011 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.49679 | 0.49679 | 0.49679 | 0.0 | 0.95 Other | | 0.0469 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559828 ave 559828 max 559828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559828 Ave neighs/atom = 139.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.224226731683, Press = 1.34789492607272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 794000 -9040.1539 -9040.1539 -9189.6956 -9189.6956 289.29857 289.29857 93452.074 93452.074 1196.302 1196.302 795000 -9034.5091 -9034.5091 -9186.6364 -9186.6364 294.3006 294.3006 93461.831 93461.831 632.63008 632.63008 Loop time of 51.3846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.681 ns/day, 14.274 hours/ns, 19.461 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.847 | 50.847 | 50.847 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080091 | 0.080091 | 0.080091 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38532 | 0.38532 | 0.38532 | 0.0 | 0.75 Other | | 0.07222 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560216 ave 560216 max 560216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560216 Ave neighs/atom = 140.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223807628889, Press = 1.42123707927585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 795000 -9034.5091 -9034.5091 -9186.6364 -9186.6364 294.3006 294.3006 93461.831 93461.831 632.63008 632.63008 796000 -9040.6024 -9040.6024 -9190.2628 -9190.2628 289.52814 289.52814 93450.521 93450.521 41.323891 41.323891 Loop time of 42.9251 on 1 procs for 1000 steps with 4000 atoms Performance: 2.013 ns/day, 11.924 hours/ns, 23.296 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.45 | 42.45 | 42.45 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066441 | 0.066441 | 0.066441 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37388 | 0.37388 | 0.37388 | 0.0 | 0.87 Other | | 0.03469 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560216 ave 560216 max 560216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560216 Ave neighs/atom = 140.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223865874752, Press = 1.3758710928822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 796000 -9040.6024 -9040.6024 -9190.2628 -9190.2628 289.52814 289.52814 93450.521 93450.521 41.323891 41.323891 797000 -9036.1994 -9036.1994 -9186.8688 -9186.8688 291.48008 291.48008 93511.416 93511.416 1438.4117 1438.4117 Loop time of 48.2751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.790 ns/day, 13.410 hours/ns, 20.715 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.815 | 47.815 | 47.815 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076578 | 0.076578 | 0.076578 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34965 | 0.34965 | 0.34965 | 0.0 | 0.72 Other | | 0.03407 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560046 ave 560046 max 560046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560046 Ave neighs/atom = 140.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222944658538, Press = 1.37322604658577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 797000 -9036.1994 -9036.1994 -9186.8688 -9186.8688 291.48008 291.48008 93511.416 93511.416 1438.4117 1438.4117 798000 -9037.9276 -9037.9276 -9189.3455 -9189.3455 292.92818 292.92818 93537.779 93537.779 -1278.4319 -1278.4319 Loop time of 50.562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.045 hours/ns, 19.778 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.936 | 49.936 | 49.936 | 0.0 | 98.76 Neigh | 0.039203 | 0.039203 | 0.039203 | 0.0 | 0.08 Comm | 0.055227 | 0.055227 | 0.055227 | 0.0 | 0.11 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.50181 | 0.50181 | 0.50181 | 0.0 | 0.99 Other | | 0.02975 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559572 ave 559572 max 559572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559572 Ave neighs/atom = 139.893 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220469030009, Press = 1.39766565035973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 798000 -9037.9276 -9037.9276 -9189.3455 -9189.3455 292.92818 292.92818 93537.779 93537.779 -1278.4319 -1278.4319 799000 -9038.2114 -9038.2114 -9187.8655 -9187.8655 289.51593 289.51593 93422.72 93422.72 3528.0269 3528.0269 Loop time of 47.6722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.812 ns/day, 13.242 hours/ns, 20.977 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.254 | 47.254 | 47.254 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045236 | 0.045236 | 0.045236 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.35349 | 0.35349 | 0.35349 | 0.0 | 0.74 Other | | 0.0198 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559622 ave 559622 max 559622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559622 Ave neighs/atom = 139.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219938086732, Press = 1.44629898478425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 799000 -9038.2114 -9038.2114 -9187.8655 -9187.8655 289.51593 289.51593 93422.72 93422.72 3528.0269 3528.0269 800000 -9032.95 -9032.95 -9188.524 -9188.524 300.96839 300.96839 93480.201 93480.201 3059.8022 3059.8022 Loop time of 49.6096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.742 ns/day, 13.780 hours/ns, 20.157 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.969 | 48.969 | 48.969 | 0.0 | 98.71 Neigh | 0.030289 | 0.030289 | 0.030289 | 0.0 | 0.06 Comm | 0.10983 | 0.10983 | 0.10983 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.44434 | 0.44434 | 0.44434 | 0.0 | 0.90 Other | | 0.05596 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559760 ave 559760 max 559760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559760 Ave neighs/atom = 139.94 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.21992312946, Press = 1.38702195663689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 800000 -9032.95 -9032.95 -9188.524 -9188.524 300.96839 300.96839 93480.201 93480.201 3059.8022 3059.8022 801000 -9038.2629 -9038.2629 -9189.6777 -9189.6777 292.92229 292.92229 93538.076 93538.076 -371.2768 -371.2768 Loop time of 46.4563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.860 ns/day, 12.905 hours/ns, 21.526 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.987 | 45.987 | 45.987 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077775 | 0.077775 | 0.077775 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.372 | 0.372 | 0.372 | 0.0 | 0.80 Other | | 0.02001 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559968 ave 559968 max 559968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559968 Ave neighs/atom = 139.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220294174889, Press = 1.35002676912913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 801000 -9038.2629 -9038.2629 -9189.6777 -9189.6777 292.92229 292.92229 93538.076 93538.076 -371.2768 -371.2768 802000 -9035.8935 -9035.8935 -9187.3692 -9187.3692 293.04 293.04 93456.115 93456.115 2952.7494 2952.7494 Loop time of 30.4868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.834 ns/day, 8.469 hours/ns, 32.801 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.155 | 30.155 | 30.155 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10734 | 0.10734 | 0.10734 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20369 | 0.20369 | 0.20369 | 0.0 | 0.67 Other | | 0.02064 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559598 ave 559598 max 559598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559598 Ave neighs/atom = 139.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219669918506, Press = 1.39592669187368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 802000 -9035.8935 -9035.8935 -9187.3692 -9187.3692 293.04 293.04 93456.115 93456.115 2952.7494 2952.7494 803000 -9039.6799 -9039.6799 -9190.461 -9190.461 291.69624 291.69624 93526.016 93526.016 1305.5163 1305.5163 Loop time of 29.8759 on 1 procs for 1000 steps with 4000 atoms Performance: 2.892 ns/day, 8.299 hours/ns, 33.472 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.547 | 29.547 | 29.547 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087247 | 0.087247 | 0.087247 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22112 | 0.22112 | 0.22112 | 0.0 | 0.74 Other | | 0.02057 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559926 ave 559926 max 559926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559926 Ave neighs/atom = 139.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219426667573, Press = 1.37518884341235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 803000 -9039.6799 -9039.6799 -9190.461 -9190.461 291.69624 291.69624 93526.016 93526.016 1305.5163 1305.5163 804000 -9036.1265 -9036.1265 -9186.1578 -9186.1578 290.24576 290.24576 93483.16 93483.16 677.46695 677.46695 Loop time of 27.3323 on 1 procs for 1000 steps with 4000 atoms Performance: 3.161 ns/day, 7.592 hours/ns, 36.587 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.014 | 27.014 | 27.014 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080919 | 0.080919 | 0.080919 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19633 | 0.19633 | 0.19633 | 0.0 | 0.72 Other | | 0.04118 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559460 ave 559460 max 559460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559460 Ave neighs/atom = 139.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219761200893, Press = 1.35679413096456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 804000 -9036.1265 -9036.1265 -9186.1578 -9186.1578 290.24576 290.24576 93483.16 93483.16 677.46695 677.46695 805000 -9042.0896 -9042.0896 -9191.6016 -9191.6016 289.24113 289.24113 93524.893 93524.893 758.09803 758.09803 Loop time of 28.3809 on 1 procs for 1000 steps with 4000 atoms Performance: 3.044 ns/day, 7.884 hours/ns, 35.235 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.043 | 28.043 | 28.043 | 0.0 | 98.81 Neigh | 0.018353 | 0.018353 | 0.018353 | 0.0 | 0.06 Comm | 0.047332 | 0.047332 | 0.047332 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25196 | 0.25196 | 0.25196 | 0.0 | 0.89 Other | | 0.02056 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559002 ave 559002 max 559002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559002 Ave neighs/atom = 139.75 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.217461703406, Press = 1.40286456166642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 805000 -9042.0896 -9042.0896 -9191.6016 -9191.6016 289.24113 289.24113 93524.893 93524.893 758.09803 758.09803 806000 -9036.7727 -9036.7727 -9188.5963 -9188.5963 293.71293 293.71293 93495.591 93495.591 -643.78836 -643.78836 Loop time of 27.3165 on 1 procs for 1000 steps with 4000 atoms Performance: 3.163 ns/day, 7.588 hours/ns, 36.608 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.067 | 27.067 | 27.067 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067502 | 0.067502 | 0.067502 | 0.0 | 0.25 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.16147 | 0.16147 | 0.16147 | 0.0 | 0.59 Other | | 0.02069 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559714 ave 559714 max 559714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559714 Ave neighs/atom = 139.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.217687627575, Press = 1.37021492025565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 806000 -9036.7727 -9036.7727 -9188.5963 -9188.5963 293.71293 293.71293 93495.591 93495.591 -643.78836 -643.78836 807000 -9040.6437 -9040.6437 -9191.7579 -9191.7579 292.34056 292.34056 93550.409 93550.409 1931.3095 1931.3095 Loop time of 27.8086 on 1 procs for 1000 steps with 4000 atoms Performance: 3.107 ns/day, 7.725 hours/ns, 35.960 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.538 | 27.538 | 27.538 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047565 | 0.047565 | 0.047565 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18204 | 0.18204 | 0.18204 | 0.0 | 0.65 Other | | 0.04074 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559684 ave 559684 max 559684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559684 Ave neighs/atom = 139.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220619335663, Press = 1.36916977280574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 807000 -9040.6437 -9040.6437 -9191.7579 -9191.7579 292.34056 292.34056 93550.409 93550.409 1931.3095 1931.3095 808000 -9031.9629 -9031.9629 -9185.0476 -9185.0476 296.15282 296.15282 93454.275 93454.275 643.50171 643.50171 Loop time of 27.6551 on 1 procs for 1000 steps with 4000 atoms Performance: 3.124 ns/day, 7.682 hours/ns, 36.160 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.402 | 27.402 | 27.402 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047508 | 0.047508 | 0.047508 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.185 | 0.185 | 0.185 | 0.0 | 0.67 Other | | 0.02064 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559732 ave 559732 max 559732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559732 Ave neighs/atom = 139.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22204839393, Press = 1.35441800764209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 808000 -9031.9629 -9031.9629 -9185.0476 -9185.0476 296.15282 296.15282 93454.275 93454.275 643.50171 643.50171 809000 -9038.638 -9038.638 -9188.0508 -9188.0508 289.04924 289.04924 93575.73 93575.73 -2396.6027 -2396.6027 Loop time of 29.1479 on 1 procs for 1000 steps with 4000 atoms Performance: 2.964 ns/day, 8.097 hours/ns, 34.308 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.847 | 28.847 | 28.847 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097174 | 0.097174 | 0.097174 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18306 | 0.18306 | 0.18306 | 0.0 | 0.63 Other | | 0.02051 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560126 ave 560126 max 560126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560126 Ave neighs/atom = 140.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223394424096, Press = 1.3525211494184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 809000 -9038.638 -9038.638 -9188.0508 -9188.0508 289.04924 289.04924 93575.73 93575.73 -2396.6027 -2396.6027 810000 -9035.552 -9035.552 -9189.5702 -9189.5702 297.95876 297.95876 93547.05 93547.05 -697.59073 -697.59073 Loop time of 30.2454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.857 ns/day, 8.402 hours/ns, 33.063 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.957 | 29.957 | 29.957 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046932 | 0.046932 | 0.046932 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22126 | 0.22126 | 0.22126 | 0.0 | 0.73 Other | | 0.02044 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559346 ave 559346 max 559346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559346 Ave neighs/atom = 139.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223376742381, Press = 1.31874703942039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 810000 -9035.552 -9035.552 -9189.5702 -9189.5702 297.95876 297.95876 93547.05 93547.05 -697.59073 -697.59073 811000 -9039.7788 -9039.7788 -9193.7925 -9193.7925 297.94995 297.94995 93560.618 93560.618 -1872.2189 -1872.2189 Loop time of 32.2429 on 1 procs for 1000 steps with 4000 atoms Performance: 2.680 ns/day, 8.956 hours/ns, 31.015 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.952 | 31.952 | 31.952 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067023 | 0.067023 | 0.067023 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20332 | 0.20332 | 0.20332 | 0.0 | 0.63 Other | | 0.02028 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559364 ave 559364 max 559364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559364 Ave neighs/atom = 139.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222256556534, Press = 1.30229486801356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 811000 -9039.7788 -9039.7788 -9193.7925 -9193.7925 297.94995 297.94995 93560.618 93560.618 -1872.2189 -1872.2189 812000 -9039.8415 -9039.8415 -9194.4206 -9194.4206 299.04386 299.04386 93536.361 93536.361 419.56055 419.56055 Loop time of 29.2702 on 1 procs for 1000 steps with 4000 atoms Performance: 2.952 ns/day, 8.131 hours/ns, 34.164 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.953 | 28.953 | 28.953 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10924 | 0.10924 | 0.10924 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18748 | 0.18748 | 0.18748 | 0.0 | 0.64 Other | | 0.02048 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559206 ave 559206 max 559206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559206 Ave neighs/atom = 139.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.221244958723, Press = 1.37622846687907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 812000 -9039.8415 -9039.8415 -9194.4206 -9194.4206 299.04386 299.04386 93536.361 93536.361 419.56055 419.56055 813000 -9036.1568 -9036.1568 -9189.3801 -9189.3801 296.42094 296.42094 93516.996 93516.996 2280.1377 2280.1377 Loop time of 28.1223 on 1 procs for 1000 steps with 4000 atoms Performance: 3.072 ns/day, 7.812 hours/ns, 35.559 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.712 | 27.712 | 27.712 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067468 | 0.067468 | 0.067468 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3015 | 0.3015 | 0.3015 | 0.0 | 1.07 Other | | 0.04167 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559230 ave 559230 max 559230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559230 Ave neighs/atom = 139.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218942573275, Press = 1.3762649094226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 813000 -9036.1568 -9036.1568 -9189.3801 -9189.3801 296.42094 296.42094 93516.996 93516.996 2280.1377 2280.1377 814000 -9042.0267 -9042.0267 -9191.7325 -9191.7325 289.61603 289.61603 93549.435 93549.435 -1992.1047 -1992.1047 Loop time of 29.3025 on 1 procs for 1000 steps with 4000 atoms Performance: 2.949 ns/day, 8.140 hours/ns, 34.127 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.986 | 28.986 | 28.986 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058851 | 0.058851 | 0.058851 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23485 | 0.23485 | 0.23485 | 0.0 | 0.80 Other | | 0.02277 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559180 ave 559180 max 559180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559180 Ave neighs/atom = 139.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218367053538, Press = 1.38293959489106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 814000 -9042.0267 -9042.0267 -9191.7325 -9191.7325 289.61603 289.61603 93549.435 93549.435 -1992.1047 -1992.1047 815000 -9037.7528 -9037.7528 -9188.7566 -9188.7566 292.12697 292.12697 93539.849 93539.849 -905.40781 -905.40781 Loop time of 26.1148 on 1 procs for 1000 steps with 4000 atoms Performance: 3.308 ns/day, 7.254 hours/ns, 38.293 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.862 | 25.862 | 25.862 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068122 | 0.068122 | 0.068122 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16409 | 0.16409 | 0.16409 | 0.0 | 0.63 Other | | 0.0206 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559756 ave 559756 max 559756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559756 Ave neighs/atom = 139.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218269446654, Press = 1.34101241381397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 815000 -9037.7528 -9037.7528 -9188.7566 -9188.7566 292.12697 292.12697 93539.849 93539.849 -905.40781 -905.40781 816000 -9037.6487 -9037.6487 -9190.7731 -9190.7731 296.22968 296.22968 93629.248 93629.248 -563.67033 -563.67033 Loop time of 43.0638 on 1 procs for 1000 steps with 4000 atoms Performance: 2.006 ns/day, 11.962 hours/ns, 23.221 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.495 | 42.495 | 42.495 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12929 | 0.12929 | 0.12929 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.33666 | 0.33666 | 0.33666 | 0.0 | 0.78 Other | | 0.1031 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559398 ave 559398 max 559398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559398 Ave neighs/atom = 139.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.216491111817, Press = 1.37551323962559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 816000 -9037.6487 -9037.6487 -9190.7731 -9190.7731 296.22968 296.22968 93629.248 93629.248 -563.67033 -563.67033 817000 -9038.6926 -9038.6926 -9190.5762 -9190.5762 293.82924 293.82924 93523.137 93523.137 13.138123 13.138123 Loop time of 51.2921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.248 hours/ns, 19.496 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.701 | 50.701 | 50.701 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080112 | 0.080112 | 0.080112 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.47142 | 0.47142 | 0.47142 | 0.0 | 0.92 Other | | 0.03976 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558986 ave 558986 max 558986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558986 Ave neighs/atom = 139.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.21541902133, Press = 1.39429021339229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 817000 -9038.6926 -9038.6926 -9190.5762 -9190.5762 293.82924 293.82924 93523.137 93523.137 13.138123 13.138123 818000 -9033.8723 -9033.8723 -9187.0761 -9187.0761 296.38306 296.38306 93610.418 93610.418 -1861.7754 -1861.7754 Loop time of 46.4254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.896 hours/ns, 21.540 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.852 | 45.852 | 45.852 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18931 | 0.18931 | 0.18931 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35429 | 0.35429 | 0.35429 | 0.0 | 0.76 Other | | 0.03001 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559646 ave 559646 max 559646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559646 Ave neighs/atom = 139.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.215348575157, Press = 1.36333389954177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 818000 -9033.8723 -9033.8723 -9187.0761 -9187.0761 296.38306 296.38306 93610.418 93610.418 -1861.7754 -1861.7754 819000 -9042.112 -9042.112 -9191.9668 -9191.9668 289.90431 289.90431 93587.533 93587.533 -3122.6829 -3122.6829 Loop time of 35.8269 on 1 procs for 1000 steps with 4000 atoms Performance: 2.412 ns/day, 9.952 hours/ns, 27.912 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.427 | 35.427 | 35.427 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046721 | 0.046721 | 0.046721 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31234 | 0.31234 | 0.31234 | 0.0 | 0.87 Other | | 0.04048 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559034 ave 559034 max 559034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559034 Ave neighs/atom = 139.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.21714171165, Press = 1.36335152585746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 819000 -9042.112 -9042.112 -9191.9668 -9191.9668 289.90431 289.90431 93587.533 93587.533 -3122.6829 -3122.6829 820000 -9046.2717 -9046.2717 -9194.1372 -9194.1372 286.05587 286.05587 93542.969 93542.969 -2862.7892 -2862.7892 Loop time of 47.0904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.835 ns/day, 13.081 hours/ns, 21.236 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.58 | 46.58 | 46.58 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078671 | 0.078671 | 0.078671 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35104 | 0.35104 | 0.35104 | 0.0 | 0.75 Other | | 0.08053 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559368 ave 559368 max 559368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559368 Ave neighs/atom = 139.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.216640611453, Press = 1.36198307463163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 820000 -9046.2717 -9046.2717 -9194.1372 -9194.1372 286.05587 286.05587 93542.969 93542.969 -2862.7892 -2862.7892 821000 -9038.6099 -9038.6099 -9192.1076 -9192.1076 296.95186 296.95186 93501.381 93501.381 -1066.7219 -1066.7219 Loop time of 45.565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.896 ns/day, 12.657 hours/ns, 21.947 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.002 | 45.002 | 45.002 | 0.0 | 98.77 Neigh | 0.054578 | 0.054578 | 0.054578 | 0.0 | 0.12 Comm | 0.058851 | 0.058851 | 0.058851 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39945 | 0.39945 | 0.39945 | 0.0 | 0.88 Other | | 0.04979 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559790 ave 559790 max 559790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559790 Ave neighs/atom = 139.947 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.215157341693, Press = 1.36206687990086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 821000 -9038.6099 -9038.6099 -9192.1076 -9192.1076 296.95186 296.95186 93501.381 93501.381 -1066.7219 -1066.7219 822000 -9036.6024 -9036.6024 -9189.3579 -9189.3579 295.51601 295.51601 93580.5 93580.5 150.80711 150.80711 Loop time of 33.3557 on 1 procs for 1000 steps with 4000 atoms Performance: 2.590 ns/day, 9.265 hours/ns, 29.980 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.035 | 33.035 | 33.035 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082119 | 0.082119 | 0.082119 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21672 | 0.21672 | 0.21672 | 0.0 | 0.65 Other | | 0.02207 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559966 ave 559966 max 559966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559966 Ave neighs/atom = 139.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.214811892277, Press = 1.32146851460145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 822000 -9036.6024 -9036.6024 -9189.3579 -9189.3579 295.51601 295.51601 93580.5 93580.5 150.80711 150.80711 823000 -9040.7975 -9040.7975 -9194.1085 -9194.1085 296.59052 296.59052 93537.433 93537.433 1903.7587 1903.7587 Loop time of 45.5536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.654 hours/ns, 21.952 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.01 | 45.01 | 45.01 | 0.0 | 98.81 Neigh | 0.057686 | 0.057686 | 0.057686 | 0.0 | 0.13 Comm | 0.085529 | 0.085529 | 0.085529 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31545 | 0.31545 | 0.31545 | 0.0 | 0.69 Other | | 0.08488 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559746 ave 559746 max 559746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559746 Ave neighs/atom = 139.936 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218274134136, Press = 1.34211016487793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 823000 -9040.7975 -9040.7975 -9194.1085 -9194.1085 296.59052 296.59052 93537.433 93537.433 1903.7587 1903.7587 824000 -9036.1681 -9036.1681 -9189.085 -9189.085 295.82799 295.82799 93518.384 93518.384 116.38139 116.38139 Loop time of 47.0075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.838 ns/day, 13.058 hours/ns, 21.273 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.419 | 46.419 | 46.419 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12826 | 0.12826 | 0.12826 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.42857 | 0.42857 | 0.42857 | 0.0 | 0.91 Other | | 0.03188 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559610 ave 559610 max 559610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559610 Ave neighs/atom = 139.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.21920828536, Press = 1.33626885902881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 824000 -9036.1681 -9036.1681 -9189.085 -9189.085 295.82799 295.82799 93518.384 93518.384 116.38139 116.38139 825000 -9041.0689 -9041.0689 -9191.7934 -9191.7934 291.58672 291.58672 93581.513 93581.513 1336.641 1336.641 Loop time of 48.431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.784 ns/day, 13.453 hours/ns, 20.648 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.962 | 47.962 | 47.962 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087139 | 0.087139 | 0.087139 | 0.0 | 0.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3475 | 0.3475 | 0.3475 | 0.0 | 0.72 Other | | 0.03458 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559768 ave 559768 max 559768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559768 Ave neighs/atom = 139.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220012368815, Press = 1.36666662666196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 825000 -9041.0689 -9041.0689 -9191.7934 -9191.7934 291.58672 291.58672 93581.513 93581.513 1336.641 1336.641 826000 -9037.4209 -9037.4209 -9190.2942 -9190.2942 295.74375 295.74375 93525.863 93525.863 348.69109 348.69109 Loop time of 37.839 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.511 hours/ns, 26.428 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.357 | 37.357 | 37.357 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10727 | 0.10727 | 0.10727 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34423 | 0.34423 | 0.34423 | 0.0 | 0.91 Other | | 0.03083 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559534 ave 559534 max 559534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559534 Ave neighs/atom = 139.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.221858081066, Press = 1.35320133333068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 826000 -9037.4209 -9037.4209 -9190.2942 -9190.2942 295.74375 295.74375 93525.863 93525.863 348.69109 348.69109 827000 -9045.8415 -9045.8415 -9194.9386 -9194.9386 288.43858 288.43858 93561.243 93561.243 -1553.8061 -1553.8061 Loop time of 45.4228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.902 ns/day, 12.617 hours/ns, 22.015 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.897 | 44.897 | 44.897 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14506 | 0.14506 | 0.14506 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30929 | 0.30929 | 0.30929 | 0.0 | 0.68 Other | | 0.07189 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559708 ave 559708 max 559708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559708 Ave neighs/atom = 139.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220586491893, Press = 1.30692496306969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 827000 -9045.8415 -9045.8415 -9194.9386 -9194.9386 288.43858 288.43858 93561.243 93561.243 -1553.8061 -1553.8061 828000 -9041.168 -9041.168 -9192.9493 -9192.9493 293.63107 293.63107 93545.422 93545.422 -571.32405 -571.32405 Loop time of 47.4271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.822 ns/day, 13.174 hours/ns, 21.085 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.885 | 46.885 | 46.885 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1001 | 0.1001 | 0.1001 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.39162 | 0.39162 | 0.39162 | 0.0 | 0.83 Other | | 0.04988 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559884 ave 559884 max 559884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559884 Ave neighs/atom = 139.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218228937234, Press = 1.35975024225327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 828000 -9041.168 -9041.168 -9192.9493 -9192.9493 293.63107 293.63107 93545.422 93545.422 -571.32405 -571.32405 829000 -9039.8936 -9039.8936 -9192.8865 -9192.8865 295.97518 295.97518 93576.924 93576.924 -682.16093 -682.16093 Loop time of 41.0217 on 1 procs for 1000 steps with 4000 atoms Performance: 2.106 ns/day, 11.395 hours/ns, 24.377 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.433 | 40.433 | 40.433 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097726 | 0.097726 | 0.097726 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43824 | 0.43824 | 0.43824 | 0.0 | 1.07 Other | | 0.05303 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559668 ave 559668 max 559668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559668 Ave neighs/atom = 139.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.217985825976, Press = 1.29212408800922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 829000 -9039.8936 -9039.8936 -9192.8865 -9192.8865 295.97518 295.97518 93576.924 93576.924 -682.16093 -682.16093 830000 -9044.486 -9044.486 -9192.1753 -9192.1753 285.71487 285.71487 93593.476 93593.476 -654.48085 -654.48085 Loop time of 44.6018 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.389 hours/ns, 22.421 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.123 | 44.123 | 44.123 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073013 | 0.073013 | 0.073013 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34037 | 0.34037 | 0.34037 | 0.0 | 0.76 Other | | 0.06552 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559338 ave 559338 max 559338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559338 Ave neighs/atom = 139.834 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.21752846965, Press = 1.32463223343959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 830000 -9044.486 -9044.486 -9192.1753 -9192.1753 285.71487 285.71487 93593.476 93593.476 -654.48085 -654.48085 831000 -9037.7191 -9037.7191 -9192.5551 -9192.5551 299.54089 299.54089 93459.502 93459.502 755.24463 755.24463 Loop time of 46.4754 on 1 procs for 1000 steps with 4000 atoms Performance: 1.859 ns/day, 12.910 hours/ns, 21.517 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.948 | 45.948 | 45.948 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094136 | 0.094136 | 0.094136 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.41315 | 0.41315 | 0.41315 | 0.0 | 0.89 Other | | 0.02014 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559408 ave 559408 max 559408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559408 Ave neighs/atom = 139.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219824009884, Press = 1.28520066610029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 831000 -9037.7191 -9037.7191 -9192.5551 -9192.5551 299.54089 299.54089 93459.502 93459.502 755.24463 755.24463 832000 -9041.1916 -9041.1916 -9192.0437 -9192.0437 291.83364 291.83364 93487.019 93487.019 827.09568 827.09568 Loop time of 38.3342 on 1 procs for 1000 steps with 4000 atoms Performance: 2.254 ns/day, 10.648 hours/ns, 26.086 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.933 | 37.933 | 37.933 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045931 | 0.045931 | 0.045931 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31253 | 0.31253 | 0.31253 | 0.0 | 0.82 Other | | 0.04304 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560314 ave 560314 max 560314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560314 Ave neighs/atom = 140.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22018657762, Press = 1.30465343651177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 832000 -9041.1916 -9041.1916 -9192.0437 -9192.0437 291.83364 291.83364 93487.019 93487.019 827.09568 827.09568 833000 -9037.1972 -9037.1972 -9188.522 -9188.522 292.74817 292.74817 93498.52 93498.52 -1581.1699 -1581.1699 Loop time of 29.2187 on 1 procs for 1000 steps with 4000 atoms Performance: 2.957 ns/day, 8.116 hours/ns, 34.225 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.875 | 28.875 | 28.875 | 0.0 | 98.82 Neigh | 0.017708 | 0.017708 | 0.017708 | 0.0 | 0.06 Comm | 0.05065 | 0.05065 | 0.05065 | 0.0 | 0.17 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.25458 | 0.25458 | 0.25458 | 0.0 | 0.87 Other | | 0.02074 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559236 ave 559236 max 559236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559236 Ave neighs/atom = 139.809 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222525904874, Press = 1.32047767664963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 833000 -9037.1972 -9037.1972 -9188.522 -9188.522 292.74817 292.74817 93498.52 93498.52 -1581.1699 -1581.1699 834000 -9038.3735 -9038.3735 -9189.784 -9189.784 292.91393 292.91393 93546.18 93546.18 914.76458 914.76458 Loop time of 46.1399 on 1 procs for 1000 steps with 4000 atoms Performance: 1.873 ns/day, 12.817 hours/ns, 21.673 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.563 | 45.563 | 45.563 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078861 | 0.078861 | 0.078861 | 0.0 | 0.17 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.43395 | 0.43395 | 0.43395 | 0.0 | 0.94 Other | | 0.06448 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559882 ave 559882 max 559882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559882 Ave neighs/atom = 139.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222271627148, Press = 1.30038826176992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 834000 -9038.3735 -9038.3735 -9189.784 -9189.784 292.91393 292.91393 93546.18 93546.18 914.76458 914.76458 835000 -9038.3329 -9038.3329 -9191.3568 -9191.3568 296.03498 296.03498 93566.82 93566.82 2868.9237 2868.9237 Loop time of 46.6327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.853 ns/day, 12.954 hours/ns, 21.444 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.131 | 46.131 | 46.131 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078364 | 0.078364 | 0.078364 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35937 | 0.35937 | 0.35937 | 0.0 | 0.77 Other | | 0.06417 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559788 ave 559788 max 559788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559788 Ave neighs/atom = 139.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.221980207702, Press = 1.32672374389928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 835000 -9038.3329 -9038.3329 -9191.3568 -9191.3568 296.03498 296.03498 93566.82 93566.82 2868.9237 2868.9237 836000 -9041.1018 -9041.1018 -9193.1766 -9193.1766 294.19903 294.19903 93523.985 93523.985 529.5065 529.5065 Loop time of 45.8711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.884 ns/day, 12.742 hours/ns, 21.800 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.386 | 45.386 | 45.386 | 0.0 | 98.94 Neigh | 0.071123 | 0.071123 | 0.071123 | 0.0 | 0.16 Comm | 0.070517 | 0.070517 | 0.070517 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31739 | 0.31739 | 0.31739 | 0.0 | 0.69 Other | | 0.02595 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558852 ave 558852 max 558852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558852 Ave neighs/atom = 139.713 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219822970204, Press = 1.33704624983941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 836000 -9041.1018 -9041.1018 -9193.1766 -9193.1766 294.19903 294.19903 93523.985 93523.985 529.5065 529.5065 837000 -9038.0639 -9038.0639 -9190.3912 -9190.3912 294.68749 294.68749 93656.919 93656.919 399.7421 399.7421 Loop time of 42.9285 on 1 procs for 1000 steps with 4000 atoms Performance: 2.013 ns/day, 11.925 hours/ns, 23.295 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.442 | 42.442 | 42.442 | 0.0 | 98.87 Neigh | 0.029327 | 0.029327 | 0.029327 | 0.0 | 0.07 Comm | 0.11662 | 0.11662 | 0.11662 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28559 | 0.28559 | 0.28559 | 0.0 | 0.67 Other | | 0.0551 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558562 ave 558562 max 558562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558562 Ave neighs/atom = 139.641 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219551431663, Press = 1.3077954167047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 837000 -9038.0639 -9038.0639 -9190.3912 -9190.3912 294.68749 294.68749 93656.919 93656.919 399.7421 399.7421 838000 -9044.5755 -9044.5755 -9196.9201 -9196.9201 294.72097 294.72097 93524.539 93524.539 1947.2331 1947.2331 Loop time of 44.8665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.926 ns/day, 12.463 hours/ns, 22.288 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.405 | 44.405 | 44.405 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099823 | 0.099823 | 0.099823 | 0.0 | 0.22 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.34186 | 0.34186 | 0.34186 | 0.0 | 0.76 Other | | 0.01952 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558780 ave 558780 max 558780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558780 Ave neighs/atom = 139.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.221352504437, Press = 1.33150666064564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 838000 -9044.5755 -9044.5755 -9196.9201 -9196.9201 294.72097 294.72097 93524.539 93524.539 1947.2331 1947.2331 839000 -9034.6525 -9034.6525 -9189.3031 -9189.3031 299.1821 299.1821 93591.609 93591.609 -1939.4237 -1939.4237 Loop time of 57.3558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.506 ns/day, 15.932 hours/ns, 17.435 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.727 | 56.727 | 56.727 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10379 | 0.10379 | 0.10379 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.49637 | 0.49637 | 0.49637 | 0.0 | 0.87 Other | | 0.02883 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559820 ave 559820 max 559820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559820 Ave neighs/atom = 139.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222958781744, Press = 1.27104616827707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 839000 -9034.6525 -9034.6525 -9189.3031 -9189.3031 299.1821 299.1821 93591.609 93591.609 -1939.4237 -1939.4237 840000 -9044.7208 -9044.7208 -9196.2762 -9196.2762 293.19415 293.19415 93588.929 93588.929 2187.5137 2187.5137 Loop time of 64.4064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.891 hours/ns, 15.526 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.599 | 63.599 | 63.599 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12574 | 0.12574 | 0.12574 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.46523 | 0.46523 | 0.46523 | 0.0 | 0.72 Other | | 0.2164 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559180 ave 559180 max 559180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559180 Ave neighs/atom = 139.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223765590976, Press = 1.31655946505816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 840000 -9044.7208 -9044.7208 -9196.2762 -9196.2762 293.19415 293.19415 93588.929 93588.929 2187.5137 2187.5137 841000 -9041.0185 -9041.0185 -9192.6384 -9192.6384 293.31901 293.31901 93551.035 93551.035 -65.348996 -65.348996 Loop time of 54.9108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.253 hours/ns, 18.211 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.096 | 54.096 | 54.096 | 0.0 | 98.52 Neigh | 0.069838 | 0.069838 | 0.069838 | 0.0 | 0.13 Comm | 0.095869 | 0.095869 | 0.095869 | 0.0 | 0.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.53092 | 0.53092 | 0.53092 | 0.0 | 0.97 Other | | 0.1179 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559110 ave 559110 max 559110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559110 Ave neighs/atom = 139.778 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222975927734, Press = 1.27901517673102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 841000 -9041.0185 -9041.0185 -9192.6384 -9192.6384 293.31901 293.31901 93551.035 93551.035 -65.348996 -65.348996 842000 -9042.2662 -9042.2662 -9193.52 -9193.52 292.6108 292.6108 93628.493 93628.493 350.13803 350.13803 Loop time of 46.1739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.871 ns/day, 12.826 hours/ns, 21.657 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.777 | 45.777 | 45.777 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074512 | 0.074512 | 0.074512 | 0.0 | 0.16 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28248 | 0.28248 | 0.28248 | 0.0 | 0.61 Other | | 0.03997 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559344 ave 559344 max 559344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559344 Ave neighs/atom = 139.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225103267116, Press = 1.29032665542291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 842000 -9042.2662 -9042.2662 -9193.52 -9193.52 292.6108 292.6108 93628.493 93628.493 350.13803 350.13803 843000 -9039.9131 -9039.9131 -9193.5525 -9193.5525 297.22594 297.22594 93565.334 93565.334 955.28494 955.28494 Loop time of 46.2308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.869 ns/day, 12.842 hours/ns, 21.631 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.649 | 45.649 | 45.649 | 0.0 | 98.74 Neigh | 0.036917 | 0.036917 | 0.036917 | 0.0 | 0.08 Comm | 0.073925 | 0.073925 | 0.073925 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45116 | 0.45116 | 0.45116 | 0.0 | 0.98 Other | | 0.01972 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559388 ave 559388 max 559388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559388 Ave neighs/atom = 139.847 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225493104152, Press = 1.31625587043931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 843000 -9039.9131 -9039.9131 -9193.5525 -9193.5525 297.22594 297.22594 93565.334 93565.334 955.28494 955.28494 844000 -9042.6921 -9042.6921 -9192.7121 -9192.7121 290.2237 290.2237 93538.366 93538.366 2041.4861 2041.4861 Loop time of 43.4201 on 1 procs for 1000 steps with 4000 atoms Performance: 1.990 ns/day, 12.061 hours/ns, 23.031 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.954 | 42.954 | 42.954 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.135 | 0.135 | 0.135 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27346 | 0.27346 | 0.27346 | 0.0 | 0.63 Other | | 0.05785 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559512 ave 559512 max 559512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559512 Ave neighs/atom = 139.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226934692405, Press = 1.29737768086841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 844000 -9042.6921 -9042.6921 -9192.7121 -9192.7121 290.2237 290.2237 93538.366 93538.366 2041.4861 2041.4861 845000 -9042.452 -9042.452 -9193.8005 -9193.8005 292.79395 292.79395 93582.596 93582.596 -497.52684 -497.52684 Loop time of 49.7716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.736 ns/day, 13.825 hours/ns, 20.092 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.169 | 49.169 | 49.169 | 0.0 | 98.79 Neigh | 0.065674 | 0.065674 | 0.065674 | 0.0 | 0.13 Comm | 0.10796 | 0.10796 | 0.10796 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39969 | 0.39969 | 0.39969 | 0.0 | 0.80 Other | | 0.02972 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559108 ave 559108 max 559108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559108 Ave neighs/atom = 139.777 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227938139856, Press = 1.30045737324051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 845000 -9042.452 -9042.452 -9193.8005 -9193.8005 292.79395 292.79395 93582.596 93582.596 -497.52684 -497.52684 846000 -9044.9338 -9044.9338 -9194.1971 -9194.1971 288.76001 288.76001 93571.619 93571.619 1388.9879 1388.9879 Loop time of 57.3244 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.923 hours/ns, 17.445 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.698 | 56.698 | 56.698 | 0.0 | 98.91 Neigh | 0.058456 | 0.058456 | 0.058456 | 0.0 | 0.10 Comm | 0.10208 | 0.10208 | 0.10208 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.42604 | 0.42604 | 0.42604 | 0.0 | 0.74 Other | | 0.03943 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558984 ave 558984 max 558984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558984 Ave neighs/atom = 139.746 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227888334017, Press = 1.33622381614819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 846000 -9044.9338 -9044.9338 -9194.1971 -9194.1971 288.76001 288.76001 93571.619 93571.619 1388.9879 1388.9879 847000 -9040.9497 -9040.9497 -9192.0136 -9192.0136 292.24352 292.24352 93690.688 93690.688 -4654.706 -4654.706 Loop time of 43.6747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.978 ns/day, 12.132 hours/ns, 22.897 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.252 | 43.252 | 43.252 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069813 | 0.069813 | 0.069813 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33372 | 0.33372 | 0.33372 | 0.0 | 0.76 Other | | 0.01959 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559522 ave 559522 max 559522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559522 Ave neighs/atom = 139.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228799071189, Press = 1.28219617867189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 847000 -9040.9497 -9040.9497 -9192.0136 -9192.0136 292.24352 292.24352 93690.688 93690.688 -4654.706 -4654.706 848000 -9043.4542 -9043.4542 -9196.4291 -9196.4291 295.94032 295.94032 93674.362 93674.362 1225.204 1225.204 Loop time of 26.9857 on 1 procs for 1000 steps with 4000 atoms Performance: 3.202 ns/day, 7.496 hours/ns, 37.057 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.713 | 26.713 | 26.713 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047233 | 0.047233 | 0.047233 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2021 | 0.2021 | 0.2021 | 0.0 | 0.75 Other | | 0.02337 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558620 ave 558620 max 558620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558620 Ave neighs/atom = 139.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229964985179, Press = 1.26732761210212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 848000 -9043.4542 -9043.4542 -9196.4291 -9196.4291 295.94032 295.94032 93674.362 93674.362 1225.204 1225.204 849000 -9046.4427 -9046.4427 -9197.1013 -9197.1013 291.45926 291.45926 93649.21 93649.21 946.67094 946.67094 Loop time of 26.3799 on 1 procs for 1000 steps with 4000 atoms Performance: 3.275 ns/day, 7.328 hours/ns, 37.908 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.135 | 26.135 | 26.135 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052655 | 0.052655 | 0.052655 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17153 | 0.17153 | 0.17153 | 0.0 | 0.65 Other | | 0.02061 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558622 ave 558622 max 558622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558622 Ave neighs/atom = 139.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231078475292, Press = 1.3108273504183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 849000 -9046.4427 -9046.4427 -9197.1013 -9197.1013 291.45926 291.45926 93649.21 93649.21 946.67094 946.67094 850000 -9046.3315 -9046.3315 -9196.2411 -9196.2411 290.01038 290.01038 93637.487 93637.487 2718.7494 2718.7494 Loop time of 26.7206 on 1 procs for 1000 steps with 4000 atoms Performance: 3.233 ns/day, 7.422 hours/ns, 37.424 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.447 | 26.447 | 26.447 | 0.0 | 98.97 Neigh | 0.018902 | 0.018902 | 0.018902 | 0.0 | 0.07 Comm | 0.048038 | 0.048038 | 0.048038 | 0.0 | 0.18 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.17632 | 0.17632 | 0.17632 | 0.0 | 0.66 Other | | 0.0306 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558858 ave 558858 max 558858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558858 Ave neighs/atom = 139.714 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231036619419, Press = 1.29712518116166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 850000 -9046.3315 -9046.3315 -9196.2411 -9196.2411 290.01038 290.01038 93637.487 93637.487 2718.7494 2718.7494 851000 -9043.5814 -9043.5814 -9194.3124 -9194.3124 291.59934 291.59934 93654.171 93654.171 350.38119 350.38119 Loop time of 26.6921 on 1 procs for 1000 steps with 4000 atoms Performance: 3.237 ns/day, 7.414 hours/ns, 37.464 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.458 | 26.458 | 26.458 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051748 | 0.051748 | 0.051748 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16201 | 0.16201 | 0.16201 | 0.0 | 0.61 Other | | 0.0208 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558986 ave 558986 max 558986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558986 Ave neighs/atom = 139.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229106131354, Press = 1.33209849856084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 851000 -9043.5814 -9043.5814 -9194.3124 -9194.3124 291.59934 291.59934 93654.171 93654.171 350.38119 350.38119 852000 -9047.3569 -9047.3569 -9195.1994 -9195.1994 286.01144 286.01144 93689.862 93689.862 355.20732 355.20732 Loop time of 30.728 on 1 procs for 1000 steps with 4000 atoms Performance: 2.812 ns/day, 8.536 hours/ns, 32.544 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.458 | 30.458 | 30.458 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06809 | 0.06809 | 0.06809 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1816 | 0.1816 | 0.1816 | 0.0 | 0.59 Other | | 0.02067 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559184 ave 559184 max 559184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559184 Ave neighs/atom = 139.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228051458374, Press = 1.30811626438298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 852000 -9047.3569 -9047.3569 -9195.1994 -9195.1994 286.01144 286.01144 93689.862 93689.862 355.20732 355.20732 853000 -9043.3872 -9043.3872 -9196.9577 -9196.9577 297.09264 297.09264 93715.606 93715.606 -2033.4428 -2033.4428 Loop time of 28.3618 on 1 procs for 1000 steps with 4000 atoms Performance: 3.046 ns/day, 7.878 hours/ns, 35.259 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.078 | 28.078 | 28.078 | 0.0 | 99.00 Neigh | 0.018815 | 0.018815 | 0.018815 | 0.0 | 0.07 Comm | 0.060335 | 0.060335 | 0.060335 | 0.0 | 0.21 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18356 | 0.18356 | 0.18356 | 0.0 | 0.65 Other | | 0.02076 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558704 ave 558704 max 558704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558704 Ave neighs/atom = 139.676 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225130312313, Press = 1.28532203935111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 853000 -9043.3872 -9043.3872 -9196.9577 -9196.9577 297.09264 297.09264 93715.606 93715.606 -2033.4428 -2033.4428 854000 -9044.92 -9044.92 -9196.23 -9196.23 292.71937 292.71937 93584.17 93584.17 272.36231 272.36231 Loop time of 26.9513 on 1 procs for 1000 steps with 4000 atoms Performance: 3.206 ns/day, 7.486 hours/ns, 37.104 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.675 | 26.675 | 26.675 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050685 | 0.050685 | 0.050685 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20453 | 0.20453 | 0.20453 | 0.0 | 0.76 Other | | 0.02123 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558572 ave 558572 max 558572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558572 Ave neighs/atom = 139.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.224859825894, Press = 1.24252124065791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 854000 -9044.92 -9044.92 -9196.23 -9196.23 292.71937 292.71937 93584.17 93584.17 272.36231 272.36231 855000 -9043.6872 -9043.6872 -9196.4675 -9196.4675 295.56372 295.56372 93637.606 93637.606 1280.4786 1280.4786 Loop time of 29.2151 on 1 procs for 1000 steps with 4000 atoms Performance: 2.957 ns/day, 8.115 hours/ns, 34.229 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.896 | 28.896 | 28.896 | 0.0 | 98.91 Neigh | 0.019425 | 0.019425 | 0.019425 | 0.0 | 0.07 Comm | 0.077545 | 0.077545 | 0.077545 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20204 | 0.20204 | 0.20204 | 0.0 | 0.69 Other | | 0.0203 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559008 ave 559008 max 559008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559008 Ave neighs/atom = 139.752 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222645372214, Press = 1.30785230099939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 855000 -9043.6872 -9043.6872 -9196.4675 -9196.4675 295.56372 295.56372 93637.606 93637.606 1280.4786 1280.4786 856000 -9046.7229 -9046.7229 -9196.5861 -9196.5861 289.92057 289.92057 93644.092 93644.092 966.58377 966.58377 Loop time of 47.0549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.836 ns/day, 13.071 hours/ns, 21.252 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.564 | 46.564 | 46.564 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066261 | 0.066261 | 0.066261 | 0.0 | 0.14 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.40506 | 0.40506 | 0.40506 | 0.0 | 0.86 Other | | 0.01964 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559172 ave 559172 max 559172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559172 Ave neighs/atom = 139.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.221723754514, Press = 1.30279127725113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 856000 -9046.7229 -9046.7229 -9196.5861 -9196.5861 289.92057 289.92057 93644.092 93644.092 966.58377 966.58377 857000 -9041.9746 -9041.9746 -9194.6836 -9194.6836 295.4259 295.4259 93633.902 93633.902 -1064.8139 -1064.8139 Loop time of 48.0732 on 1 procs for 1000 steps with 4000 atoms Performance: 1.797 ns/day, 13.354 hours/ns, 20.802 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.499 | 47.499 | 47.499 | 0.0 | 98.81 Neigh | 0.034783 | 0.034783 | 0.034783 | 0.0 | 0.07 Comm | 0.12163 | 0.12163 | 0.12163 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39798 | 0.39798 | 0.39798 | 0.0 | 0.83 Other | | 0.01979 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559056 ave 559056 max 559056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559056 Ave neighs/atom = 139.764 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.221701681879, Press = 1.29776189778408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 857000 -9041.9746 -9041.9746 -9194.6836 -9194.6836 295.4259 295.4259 93633.902 93633.902 -1064.8139 -1064.8139 858000 -9047.8322 -9047.8322 -9197.4152 -9197.4152 289.37836 289.37836 93780.744 93780.744 -2728.5652 -2728.5652 Loop time of 31.973 on 1 procs for 1000 steps with 4000 atoms Performance: 2.702 ns/day, 8.881 hours/ns, 31.276 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.636 | 31.636 | 31.636 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067045 | 0.067045 | 0.067045 | 0.0 | 0.21 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.19929 | 0.19929 | 0.19929 | 0.0 | 0.62 Other | | 0.07038 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559074 ave 559074 max 559074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559074 Ave neighs/atom = 139.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222999476444, Press = 1.28729448362463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 858000 -9047.8322 -9047.8322 -9197.4152 -9197.4152 289.37836 289.37836 93780.744 93780.744 -2728.5652 -2728.5652 859000 -9040.7135 -9040.7135 -9194.2382 -9194.2382 297.00383 297.00383 93649.61 93649.61 -485.3222 -485.3222 Loop time of 46.5172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.921 hours/ns, 21.497 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.108 | 46.108 | 46.108 | 0.0 | 99.12 Neigh | 0.038413 | 0.038413 | 0.038413 | 0.0 | 0.08 Comm | 0.088713 | 0.088713 | 0.088713 | 0.0 | 0.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.24798 | 0.24798 | 0.24798 | 0.0 | 0.53 Other | | 0.03458 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559222 ave 559222 max 559222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559222 Ave neighs/atom = 139.805 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223758316257, Press = 1.30413374048597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 859000 -9040.7135 -9040.7135 -9194.2382 -9194.2382 297.00383 297.00383 93649.61 93649.61 -485.3222 -485.3222 860000 -9047.1566 -9047.1566 -9197.4421 -9197.4421 290.73738 290.73738 93703.569 93703.569 1613.8063 1613.8063 Loop time of 45.4728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.631 hours/ns, 21.991 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.922 | 44.922 | 44.922 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14099 | 0.14099 | 0.14099 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.356 | 0.356 | 0.356 | 0.0 | 0.78 Other | | 0.05402 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559098 ave 559098 max 559098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559098 Ave neighs/atom = 139.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225059433696, Press = 1.30700941565918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 860000 -9047.1566 -9047.1566 -9197.4421 -9197.4421 290.73738 290.73738 93703.569 93703.569 1613.8063 1613.8063 861000 -9043.9474 -9043.9474 -9196.0914 -9196.0914 294.33287 294.33287 93695.457 93695.457 -1928.804 -1928.804 Loop time of 41.5001 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.528 hours/ns, 24.096 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.105 | 41.105 | 41.105 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080313 | 0.080313 | 0.080313 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29473 | 0.29473 | 0.29473 | 0.0 | 0.71 Other | | 0.02003 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558756 ave 558756 max 558756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558756 Ave neighs/atom = 139.689 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223885388747, Press = 1.28354311245289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 861000 -9043.9474 -9043.9474 -9196.0914 -9196.0914 294.33287 294.33287 93695.457 93695.457 -1928.804 -1928.804 862000 -9052.6215 -9052.6215 -9200.3888 -9200.3888 285.86588 285.86588 93716.247 93716.247 -1424.383 -1424.383 Loop time of 44.9642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.922 ns/day, 12.490 hours/ns, 22.240 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.475 | 44.475 | 44.475 | 0.0 | 98.91 Neigh | 0.017627 | 0.017627 | 0.017627 | 0.0 | 0.04 Comm | 0.076577 | 0.076577 | 0.076577 | 0.0 | 0.17 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.35494 | 0.35494 | 0.35494 | 0.0 | 0.79 Other | | 0.03966 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558602 ave 558602 max 558602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558602 Ave neighs/atom = 139.65 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222149641795, Press = 1.271944288606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 862000 -9052.6215 -9052.6215 -9200.3888 -9200.3888 285.86588 285.86588 93716.247 93716.247 -1424.383 -1424.383 863000 -9045.5861 -9045.5861 -9196.2933 -9196.2933 291.55338 291.55338 93694.776 93694.776 -1033.1361 -1033.1361 Loop time of 52.5065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.585 hours/ns, 19.045 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.798 | 51.798 | 51.798 | 0.0 | 98.65 Neigh | 0.030233 | 0.030233 | 0.030233 | 0.0 | 0.06 Comm | 0.14719 | 0.14719 | 0.14719 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.51168 | 0.51168 | 0.51168 | 0.0 | 0.97 Other | | 0.01956 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558718 ave 558718 max 558718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558718 Ave neighs/atom = 139.679 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220858651687, Press = 1.27394817585898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 863000 -9045.5861 -9045.5861 -9196.2933 -9196.2933 291.55338 291.55338 93694.776 93694.776 -1033.1361 -1033.1361 864000 -9042.4078 -9042.4078 -9196.4744 -9196.4744 298.05231 298.05231 93670.03 93670.03 2734.2045 2734.2045 Loop time of 65.0459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.068 hours/ns, 15.374 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.179 | 64.179 | 64.179 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12733 | 0.12733 | 0.12733 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.64072 | 0.64072 | 0.64072 | 0.0 | 0.99 Other | | 0.09873 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559144 ave 559144 max 559144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559144 Ave neighs/atom = 139.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219984438998, Press = 1.27707550323897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 864000 -9042.4078 -9042.4078 -9196.4744 -9196.4744 298.05231 298.05231 93670.03 93670.03 2734.2045 2734.2045 865000 -9044.7158 -9044.7158 -9197.3485 -9197.3485 295.27827 295.27827 93640.577 93640.577 1663.3613 1663.3613 Loop time of 58.6418 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.289 hours/ns, 17.053 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.939 | 57.939 | 57.939 | 0.0 | 98.80 Neigh | 0.089149 | 0.089149 | 0.089149 | 0.0 | 0.15 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4309 | 0.4309 | 0.4309 | 0.0 | 0.73 Other | | 0.07644 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559042 ave 559042 max 559042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559042 Ave neighs/atom = 139.761 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220939710068, Press = 1.31560427905364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 865000 -9044.7158 -9044.7158 -9197.3485 -9197.3485 295.27827 295.27827 93640.577 93640.577 1663.3613 1663.3613 866000 -9046.8616 -9046.8616 -9198.8133 -9198.8133 293.96088 293.96088 93655.464 93655.464 536.74088 536.74088 Loop time of 45.0073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.502 hours/ns, 22.219 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.51 | 44.51 | 44.51 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057329 | 0.057329 | 0.057329 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.40989 | 0.40989 | 0.40989 | 0.0 | 0.91 Other | | 0.02989 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558972 ave 558972 max 558972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558972 Ave neighs/atom = 139.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.221055826536, Press = 1.28814665678894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 866000 -9046.8616 -9046.8616 -9198.8133 -9198.8133 293.96088 293.96088 93655.464 93655.464 536.74088 536.74088 867000 -9047.5215 -9047.5215 -9200.396 -9200.396 295.7461 295.7461 93703.893 93703.893 -2435.7857 -2435.7857 Loop time of 44.1835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.273 hours/ns, 22.633 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.613 | 43.613 | 43.613 | 0.0 | 98.71 Neigh | 0.046983 | 0.046983 | 0.046983 | 0.0 | 0.11 Comm | 0.056737 | 0.056737 | 0.056737 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.40062 | 0.40062 | 0.40062 | 0.0 | 0.91 Other | | 0.06634 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558874 ave 558874 max 558874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558874 Ave neighs/atom = 139.719 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222963828808, Press = 1.21654377697582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 867000 -9047.5215 -9047.5215 -9200.396 -9200.396 295.7461 295.7461 93703.893 93703.893 -2435.7857 -2435.7857 868000 -9047.5104 -9047.5104 -9199.3689 -9199.3689 293.78063 293.78063 93694.556 93694.556 1396.1858 1396.1858 Loop time of 33.5443 on 1 procs for 1000 steps with 4000 atoms Performance: 2.576 ns/day, 9.318 hours/ns, 29.811 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.154 | 33.154 | 33.154 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080207 | 0.080207 | 0.080207 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24917 | 0.24917 | 0.24917 | 0.0 | 0.74 Other | | 0.06046 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558946 ave 558946 max 558946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558946 Ave neighs/atom = 139.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222070521347, Press = 1.26886004036796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 868000 -9047.5104 -9047.5104 -9199.3689 -9199.3689 293.78063 293.78063 93694.556 93694.556 1396.1858 1396.1858 869000 -9053.9225 -9053.9225 -9202.1025 -9202.1025 286.66429 286.66429 93698.56 93698.56 227.90058 227.90058 Loop time of 45.9746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.879 ns/day, 12.771 hours/ns, 21.751 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.57 | 45.57 | 45.57 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10098 | 0.10098 | 0.10098 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28383 | 0.28383 | 0.28383 | 0.0 | 0.62 Other | | 0.01996 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558748 ave 558748 max 558748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558748 Ave neighs/atom = 139.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220212360429, Press = 1.29021491133287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 869000 -9053.9225 -9053.9225 -9202.1025 -9202.1025 286.66429 286.66429 93698.56 93698.56 227.90058 227.90058 870000 -9049.1705 -9049.1705 -9198.6959 -9198.6959 289.26718 289.26718 93671.953 93671.953 -1000.0402 -1000.0402 Loop time of 47.9586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.802 ns/day, 13.322 hours/ns, 20.851 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.448 | 47.448 | 47.448 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089237 | 0.089237 | 0.089237 | 0.0 | 0.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37669 | 0.37669 | 0.37669 | 0.0 | 0.79 Other | | 0.04477 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558894 ave 558894 max 558894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558894 Ave neighs/atom = 139.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219410976884, Press = 1.27203850573501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 870000 -9049.1705 -9049.1705 -9198.6959 -9198.6959 289.26718 289.26718 93671.953 93671.953 -1000.0402 -1000.0402 871000 -9049.3151 -9049.3151 -9200.3785 -9200.3785 292.24239 292.24239 93680.688 93680.688 24.313296 24.313296 Loop time of 46.8043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.846 ns/day, 13.001 hours/ns, 21.366 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.3 | 46.3 | 46.3 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10429 | 0.10429 | 0.10429 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33888 | 0.33888 | 0.33888 | 0.0 | 0.72 Other | | 0.06121 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558828 ave 558828 max 558828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558828 Ave neighs/atom = 139.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219244545657, Press = 1.23674424853012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 871000 -9049.3151 -9049.3151 -9200.3785 -9200.3785 292.24239 292.24239 93680.688 93680.688 24.313296 24.313296 872000 -9046.5421 -9046.5421 -9198.3275 -9198.3275 293.63918 293.63918 93714.224 93714.224 -2797.1646 -2797.1646 Loop time of 44.3863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.330 hours/ns, 22.529 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.883 | 43.883 | 43.883 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12298 | 0.12298 | 0.12298 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35103 | 0.35103 | 0.35103 | 0.0 | 0.79 Other | | 0.02964 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558936 ave 558936 max 558936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558936 Ave neighs/atom = 139.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219830345328, Press = 1.25812793744554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 872000 -9046.5421 -9046.5421 -9198.3275 -9198.3275 293.63918 293.63918 93714.224 93714.224 -2797.1646 -2797.1646 873000 -9047.1959 -9047.1959 -9200.3246 -9200.3246 296.2377 296.2377 93713.88 93713.88 843.21808 843.21808 Loop time of 45.7091 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.697 hours/ns, 21.877 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.269 | 45.269 | 45.269 | 0.0 | 99.04 Neigh | 0.028135 | 0.028135 | 0.028135 | 0.0 | 0.06 Comm | 0.10434 | 0.10434 | 0.10434 | 0.0 | 0.23 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.2797 | 0.2797 | 0.2797 | 0.0 | 0.61 Other | | 0.02773 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558508 ave 558508 max 558508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558508 Ave neighs/atom = 139.627 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220072036712, Press = 1.27151275156947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 873000 -9047.1959 -9047.1959 -9200.3246 -9200.3246 296.2377 296.2377 93713.88 93713.88 843.21808 843.21808 874000 -9051.2912 -9051.2912 -9203.4615 -9203.4615 294.38386 294.38386 93683.603 93683.603 2748.0197 2748.0197 Loop time of 44.621 on 1 procs for 1000 steps with 4000 atoms Performance: 1.936 ns/day, 12.395 hours/ns, 22.411 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.123 | 44.123 | 44.123 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11515 | 0.11515 | 0.11515 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.33042 | 0.33042 | 0.33042 | 0.0 | 0.74 Other | | 0.05196 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558556 ave 558556 max 558556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558556 Ave neighs/atom = 139.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22048508865, Press = 1.25162127737403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 874000 -9051.2912 -9051.2912 -9203.4615 -9203.4615 294.38386 294.38386 93683.603 93683.603 2748.0197 2748.0197 875000 -9046.1476 -9046.1476 -9201.0843 -9201.0843 299.73557 299.73557 93633.649 93633.649 6434.8483 6434.8483 Loop time of 49.6744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.798 hours/ns, 20.131 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.145 | 49.145 | 49.145 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097444 | 0.097444 | 0.097444 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40814 | 0.40814 | 0.40814 | 0.0 | 0.82 Other | | 0.0236 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559092 ave 559092 max 559092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559092 Ave neighs/atom = 139.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222400190973, Press = 1.26920047617278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 875000 -9046.1476 -9046.1476 -9201.0843 -9201.0843 299.73557 299.73557 93633.649 93633.649 6434.8483 6434.8483 876000 -9051.1298 -9051.1298 -9202.9642 -9202.9642 293.73403 293.73403 93740.753 93740.753 1622.8392 1622.8392 Loop time of 49.0195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.763 ns/day, 13.617 hours/ns, 20.400 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.408 | 48.408 | 48.408 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35793 | 0.35793 | 0.35793 | 0.0 | 0.73 Other | | 0.1031 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559330 ave 559330 max 559330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559330 Ave neighs/atom = 139.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222582839371, Press = 1.25752142940048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 876000 -9051.1298 -9051.1298 -9202.9642 -9202.9642 293.73403 293.73403 93740.753 93740.753 1622.8392 1622.8392 877000 -9049.4735 -9049.4735 -9198.6115 -9198.6115 288.51746 288.51746 93647.317 93647.317 2424.9242 2424.9242 Loop time of 40.7024 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.306 hours/ns, 24.569 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.275 | 40.275 | 40.275 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074452 | 0.074452 | 0.074452 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.333 | 0.333 | 0.333 | 0.0 | 0.82 Other | | 0.02004 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558712 ave 558712 max 558712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558712 Ave neighs/atom = 139.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223251795389, Press = 1.26280902410964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 877000 -9049.4735 -9049.4735 -9198.6115 -9198.6115 288.51746 288.51746 93647.317 93647.317 2424.9242 2424.9242 878000 -9053.7939 -9053.7939 -9203.4092 -9203.4092 289.44097 289.44097 93733.739 93733.739 -493.7676 -493.7676 Loop time of 38.292 on 1 procs for 1000 steps with 4000 atoms Performance: 2.256 ns/day, 10.637 hours/ns, 26.115 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.868 | 37.868 | 37.868 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13179 | 0.13179 | 0.13179 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27193 | 0.27193 | 0.27193 | 0.0 | 0.71 Other | | 0.01994 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559242 ave 559242 max 559242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559242 Ave neighs/atom = 139.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223626896513, Press = 1.25514721845478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 878000 -9053.7939 -9053.7939 -9203.4092 -9203.4092 289.44097 289.44097 93733.739 93733.739 -493.7676 -493.7676 879000 -9047.061 -9047.061 -9200.5253 -9200.5253 296.88702 296.88702 93766.642 93766.642 1339.309 1339.309 Loop time of 46.0735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.798 hours/ns, 21.704 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.514 | 45.514 | 45.514 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10441 | 0.10441 | 0.10441 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4249 | 0.4249 | 0.4249 | 0.0 | 0.92 Other | | 0.0299 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558480 ave 558480 max 558480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558480 Ave neighs/atom = 139.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223913316313, Press = 1.22839388190364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 879000 -9047.061 -9047.061 -9200.5253 -9200.5253 296.88702 296.88702 93766.642 93766.642 1339.309 1339.309 880000 -9050.9853 -9050.9853 -9201.1165 -9201.1165 290.4389 290.4389 93810.343 93810.343 45.549942 45.549942 Loop time of 38.9661 on 1 procs for 1000 steps with 4000 atoms Performance: 2.217 ns/day, 10.824 hours/ns, 25.663 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.598 | 38.598 | 38.598 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077381 | 0.077381 | 0.077381 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25611 | 0.25611 | 0.25611 | 0.0 | 0.66 Other | | 0.03439 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558528 ave 558528 max 558528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558528 Ave neighs/atom = 139.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.224479817011, Press = 1.26611757758775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 880000 -9050.9853 -9050.9853 -9201.1165 -9201.1165 290.4389 290.4389 93810.343 93810.343 45.549942 45.549942 881000 -9047.8747 -9047.8747 -9197.7978 -9197.7978 290.03642 290.03642 93649.175 93649.175 548.46293 548.46293 Loop time of 38.8236 on 1 procs for 1000 steps with 4000 atoms Performance: 2.225 ns/day, 10.784 hours/ns, 25.758 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.362 | 38.362 | 38.362 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049877 | 0.049877 | 0.049877 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34973 | 0.34973 | 0.34973 | 0.0 | 0.90 Other | | 0.06218 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558234 ave 558234 max 558234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558234 Ave neighs/atom = 139.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.224402882027, Press = 1.25283880421951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 881000 -9047.8747 -9047.8747 -9197.7978 -9197.7978 290.03642 290.03642 93649.175 93649.175 548.46293 548.46293 882000 -9051.9458 -9051.9458 -9200.863 -9200.863 288.09045 288.09045 93749.494 93749.494 -788.9137 -788.9137 Loop time of 47.1084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.834 ns/day, 13.086 hours/ns, 21.228 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.559 | 46.559 | 46.559 | 0.0 | 98.83 Neigh | 0.015741 | 0.015741 | 0.015741 | 0.0 | 0.03 Comm | 0.10534 | 0.10534 | 0.10534 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40804 | 0.40804 | 0.40804 | 0.0 | 0.87 Other | | 0.01974 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558778 ave 558778 max 558778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558778 Ave neighs/atom = 139.695 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225061789599, Press = 1.22758702440668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 882000 -9051.9458 -9051.9458 -9200.863 -9200.863 288.09045 288.09045 93749.494 93749.494 -788.9137 -788.9137 883000 -9054.3899 -9054.3899 -9207.2452 -9207.2452 295.70903 295.70903 93753.172 93753.172 -1269.2447 -1269.2447 Loop time of 47.6295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.814 ns/day, 13.230 hours/ns, 20.995 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.203 | 47.203 | 47.203 | 0.0 | 99.10 Neigh | 0.019795 | 0.019795 | 0.019795 | 0.0 | 0.04 Comm | 0.098257 | 0.098257 | 0.098257 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26217 | 0.26217 | 0.26217 | 0.0 | 0.55 Other | | 0.04665 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558644 ave 558644 max 558644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558644 Ave neighs/atom = 139.661 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223174983748, Press = 1.23491007883909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 883000 -9054.3899 -9054.3899 -9207.2452 -9207.2452 295.70903 295.70903 93753.172 93753.172 -1269.2447 -1269.2447 884000 -9044.4408 -9044.4408 -9200.7328 -9200.7328 302.35736 302.35736 93820.293 93820.293 -2990.6685 -2990.6685 Loop time of 32.3328 on 1 procs for 1000 steps with 4000 atoms Performance: 2.672 ns/day, 8.981 hours/ns, 30.928 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.013 | 32.013 | 32.013 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071561 | 0.071561 | 0.071561 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22795 | 0.22795 | 0.22795 | 0.0 | 0.71 Other | | 0.02051 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558428 ave 558428 max 558428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558428 Ave neighs/atom = 139.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223908403063, Press = 1.23747879982497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 884000 -9044.4408 -9044.4408 -9200.7328 -9200.7328 302.35736 302.35736 93820.293 93820.293 -2990.6685 -2990.6685 885000 -9052.2815 -9052.2815 -9200.9353 -9200.9353 287.58083 287.58083 93797.126 93797.126 -722.63929 -722.63929 Loop time of 33.6886 on 1 procs for 1000 steps with 4000 atoms Performance: 2.565 ns/day, 9.358 hours/ns, 29.684 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.407 | 33.407 | 33.407 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057812 | 0.057812 | 0.057812 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20288 | 0.20288 | 0.20288 | 0.0 | 0.60 Other | | 0.02125 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558270 ave 558270 max 558270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558270 Ave neighs/atom = 139.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225555402029, Press = 1.23203144605817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 885000 -9052.2815 -9052.2815 -9200.9353 -9200.9353 287.58083 287.58083 93797.126 93797.126 -722.63929 -722.63929 886000 -9053.0817 -9053.0817 -9202.698 -9202.698 289.44292 289.44292 93867.908 93867.908 -3366.663 -3366.663 Loop time of 47.7301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.810 ns/day, 13.258 hours/ns, 20.951 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.341 | 47.341 | 47.341 | 0.0 | 99.18 Neigh | 0.039647 | 0.039647 | 0.039647 | 0.0 | 0.08 Comm | 0.054947 | 0.054947 | 0.054947 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26496 | 0.26496 | 0.26496 | 0.0 | 0.56 Other | | 0.02992 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558568 ave 558568 max 558568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558568 Ave neighs/atom = 139.642 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226662143177, Press = 1.23606856581544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 886000 -9053.0817 -9053.0817 -9202.698 -9202.698 289.44292 289.44292 93867.908 93867.908 -3366.663 -3366.663 887000 -9054.974 -9054.974 -9203.5297 -9203.5297 287.39103 287.39103 93771.765 93771.765 -1640.6201 -1640.6201 Loop time of 46.8686 on 1 procs for 1000 steps with 4000 atoms Performance: 1.843 ns/day, 13.019 hours/ns, 21.336 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.363 | 46.363 | 46.363 | 0.0 | 98.92 Neigh | 0.033734 | 0.033734 | 0.033734 | 0.0 | 0.07 Comm | 0.11052 | 0.11052 | 0.11052 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34208 | 0.34208 | 0.34208 | 0.0 | 0.73 Other | | 0.01968 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558712 ave 558712 max 558712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558712 Ave neighs/atom = 139.678 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225663597462, Press = 1.25917115433166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 887000 -9054.974 -9054.974 -9203.5297 -9203.5297 287.39103 287.39103 93771.765 93771.765 -1640.6201 -1640.6201 888000 -9048.5311 -9048.5311 -9200.1458 -9200.1458 293.30889 293.30889 93745.696 93745.696 -1155.0011 -1155.0011 Loop time of 40.1291 on 1 procs for 1000 steps with 4000 atoms Performance: 2.153 ns/day, 11.147 hours/ns, 24.920 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.801 | 39.801 | 39.801 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087059 | 0.087059 | 0.087059 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22114 | 0.22114 | 0.22114 | 0.0 | 0.55 Other | | 0.01984 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558276 ave 558276 max 558276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558276 Ave neighs/atom = 139.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.224696142597, Press = 1.27478695250512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 888000 -9048.5311 -9048.5311 -9200.1458 -9200.1458 293.30889 293.30889 93745.696 93745.696 -1155.0011 -1155.0011 889000 -9054.0109 -9054.0109 -9205.1867 -9205.1867 292.45996 292.45996 93760.52 93760.52 -782.81147 -782.81147 Loop time of 35.3876 on 1 procs for 1000 steps with 4000 atoms Performance: 2.442 ns/day, 9.830 hours/ns, 28.258 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.035 | 35.035 | 35.035 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074601 | 0.074601 | 0.074601 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25739 | 0.25739 | 0.25739 | 0.0 | 0.73 Other | | 0.02007 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558660 ave 558660 max 558660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558660 Ave neighs/atom = 139.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226331229415, Press = 1.23640311448844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 889000 -9054.0109 -9054.0109 -9205.1867 -9205.1867 292.45996 292.45996 93760.52 93760.52 -782.81147 -782.81147 890000 -9051.5155 -9051.5155 -9201.6838 -9201.6838 290.51084 290.51084 93716.728 93716.728 -1586.0791 -1586.0791 Loop time of 45.3699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.603 hours/ns, 22.041 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.88 | 44.88 | 44.88 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15349 | 0.15349 | 0.15349 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29898 | 0.29898 | 0.29898 | 0.0 | 0.66 Other | | 0.03719 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558450 ave 558450 max 558450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558450 Ave neighs/atom = 139.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225873831743, Press = 1.23079822545193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 890000 -9051.5155 -9051.5155 -9201.6838 -9201.6838 290.51084 290.51084 93716.728 93716.728 -1586.0791 -1586.0791 891000 -9049.4397 -9049.4397 -9201.2155 -9201.2155 293.62067 293.62067 93831.865 93831.865 -1022.5295 -1022.5295 Loop time of 45.7348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.704 hours/ns, 21.865 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.296 | 45.296 | 45.296 | 0.0 | 99.04 Neigh | 0.013166 | 0.013166 | 0.013166 | 0.0 | 0.03 Comm | 0.065427 | 0.065427 | 0.065427 | 0.0 | 0.14 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.32023 | 0.32023 | 0.32023 | 0.0 | 0.70 Other | | 0.03973 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558244 ave 558244 max 558244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558244 Ave neighs/atom = 139.561 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226626185927, Press = 1.24976933616064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 891000 -9049.4397 -9049.4397 -9201.2155 -9201.2155 293.62067 293.62067 93831.865 93831.865 -1022.5295 -1022.5295 892000 -9055.0721 -9055.0721 -9204.683 -9204.683 289.43252 289.43252 93727.304 93727.304 440.81981 440.81981 Loop time of 33.4785 on 1 procs for 1000 steps with 4000 atoms Performance: 2.581 ns/day, 9.300 hours/ns, 29.870 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.099 | 33.099 | 33.099 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10882 | 0.10882 | 0.10882 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21483 | 0.21483 | 0.21483 | 0.0 | 0.64 Other | | 0.05545 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557912 ave 557912 max 557912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557912 Ave neighs/atom = 139.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227480295653, Press = 1.19515855112388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 892000 -9055.0721 -9055.0721 -9204.683 -9204.683 289.43252 289.43252 93727.304 93727.304 440.81981 440.81981 893000 -9049.2997 -9049.2997 -9202.3613 -9202.3613 296.10797 296.10797 93763.226 93763.226 -779.01167 -779.01167 Loop time of 44.3252 on 1 procs for 1000 steps with 4000 atoms Performance: 1.949 ns/day, 12.313 hours/ns, 22.561 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.779 | 43.779 | 43.779 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099135 | 0.099135 | 0.099135 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40488 | 0.40488 | 0.40488 | 0.0 | 0.91 Other | | 0.04209 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558624 ave 558624 max 558624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558624 Ave neighs/atom = 139.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227888755827, Press = 1.23877612309228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 893000 -9049.2997 -9049.2997 -9202.3613 -9202.3613 296.10797 296.10797 93763.226 93763.226 -779.01167 -779.01167 894000 -9045.8509 -9045.8509 -9198.8916 -9198.8916 296.06764 296.06764 93793.239 93793.239 -516.36083 -516.36083 Loop time of 47.3693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.824 ns/day, 13.158 hours/ns, 21.111 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.75 | 46.75 | 46.75 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1255 | 0.1255 | 0.1255 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45394 | 0.45394 | 0.45394 | 0.0 | 0.96 Other | | 0.03975 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558262 ave 558262 max 558262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558262 Ave neighs/atom = 139.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228052310632, Press = 1.22211602000172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 894000 -9045.8509 -9045.8509 -9198.8916 -9198.8916 296.06764 296.06764 93793.239 93793.239 -516.36083 -516.36083 895000 -9052.8757 -9052.8757 -9204.1778 -9204.1778 292.7042 292.7042 93829.948 93829.948 -721.56961 -721.56961 Loop time of 43.5276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.985 ns/day, 12.091 hours/ns, 22.974 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.087 | 43.087 | 43.087 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099758 | 0.099758 | 0.099758 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27796 | 0.27796 | 0.27796 | 0.0 | 0.64 Other | | 0.06284 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557954 ave 557954 max 557954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557954 Ave neighs/atom = 139.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229799071522, Press = 1.20400466459862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 895000 -9052.8757 -9052.8757 -9204.1778 -9204.1778 292.7042 292.7042 93829.948 93829.948 -721.56961 -721.56961 896000 -9047.66 -9047.66 -9205.1248 -9205.1248 304.62636 304.62636 93825.282 93825.282 1119.1938 1119.1938 Loop time of 40.7664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.119 ns/day, 11.324 hours/ns, 24.530 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.262 | 40.262 | 40.262 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088086 | 0.088086 | 0.088086 | 0.0 | 0.22 Output | 0.012662 | 0.012662 | 0.012662 | 0.0 | 0.03 Modify | 0.3601 | 0.3601 | 0.3601 | 0.0 | 0.88 Other | | 0.04361 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557858 ave 557858 max 557858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557858 Ave neighs/atom = 139.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230947073576, Press = 1.2169762602005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 896000 -9047.66 -9047.66 -9205.1248 -9205.1248 304.62636 304.62636 93825.282 93825.282 1119.1938 1119.1938 897000 -9052.9486 -9052.9486 -9202.5224 -9202.5224 289.36057 289.36057 93724.965 93724.965 781.4406 781.4406 Loop time of 47.5824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.217 hours/ns, 21.016 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.14 | 47.14 | 47.14 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13463 | 0.13463 | 0.13463 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25781 | 0.25781 | 0.25781 | 0.0 | 0.54 Other | | 0.04974 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558076 ave 558076 max 558076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558076 Ave neighs/atom = 139.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232581646557, Press = 1.21463621037939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 897000 -9052.9486 -9052.9486 -9202.5224 -9202.5224 289.36057 289.36057 93724.965 93724.965 781.4406 781.4406 898000 -9049.1664 -9049.1664 -9203.3955 -9203.3955 298.36676 298.36676 93875.022 93875.022 -602.5483 -602.5483 Loop time of 46.0542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.876 ns/day, 12.793 hours/ns, 21.714 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.528 | 45.528 | 45.528 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17195 | 0.17195 | 0.17195 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3344 | 0.3344 | 0.3344 | 0.0 | 0.73 Other | | 0.01973 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558568 ave 558568 max 558568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558568 Ave neighs/atom = 139.642 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.233082272547, Press = 1.23594866039973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 898000 -9049.1664 -9049.1664 -9203.3955 -9203.3955 298.36676 298.36676 93875.022 93875.022 -602.5483 -602.5483 899000 -9049.9478 -9049.9478 -9205.2568 -9205.2568 300.45576 300.45576 93805.544 93805.544 -1451.0926 -1451.0926 Loop time of 38.3157 on 1 procs for 1000 steps with 4000 atoms Performance: 2.255 ns/day, 10.643 hours/ns, 26.099 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.914 | 37.914 | 37.914 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049163 | 0.049163 | 0.049163 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33256 | 0.33256 | 0.33256 | 0.0 | 0.87 Other | | 0.0202 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558030 ave 558030 max 558030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558030 Ave neighs/atom = 139.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231907850927, Press = 1.21082711714195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 899000 -9049.9478 -9049.9478 -9205.2568 -9205.2568 300.45576 300.45576 93805.544 93805.544 -1451.0926 -1451.0926 900000 -9055.683 -9055.683 -9205.6681 -9205.6681 290.15646 290.15646 93850.362 93850.362 -780.30295 -780.30295 Loop time of 47.7758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.808 ns/day, 13.271 hours/ns, 20.931 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.308 | 47.308 | 47.308 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082733 | 0.082733 | 0.082733 | 0.0 | 0.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.34571 | 0.34571 | 0.34571 | 0.0 | 0.72 Other | | 0.03977 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558360 ave 558360 max 558360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558360 Ave neighs/atom = 139.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231021259547, Press = 1.21492132673421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 900000 -9055.683 -9055.683 -9205.6681 -9205.6681 290.15646 290.15646 93850.362 93850.362 -780.30295 -780.30295 901000 -9049.2309 -9049.2309 -9200.1769 -9200.1769 292.01521 292.01521 93709.686 93709.686 -1023.3704 -1023.3704 Loop time of 47.1198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.834 ns/day, 13.089 hours/ns, 21.223 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.632 | 46.632 | 46.632 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079445 | 0.079445 | 0.079445 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38889 | 0.38889 | 0.38889 | 0.0 | 0.83 Other | | 0.01984 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557678 ave 557678 max 557678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557678 Ave neighs/atom = 139.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231627422317, Press = 1.23924658411611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 901000 -9049.2309 -9049.2309 -9200.1769 -9200.1769 292.01521 292.01521 93709.686 93709.686 -1023.3704 -1023.3704 902000 -9054.1507 -9054.1507 -9201.8001 -9201.8001 285.63766 285.63766 93786.815 93786.815 -890.86281 -890.86281 Loop time of 40.3099 on 1 procs for 1000 steps with 4000 atoms Performance: 2.143 ns/day, 11.197 hours/ns, 24.808 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.861 | 39.861 | 39.861 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076841 | 0.076841 | 0.076841 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33859 | 0.33859 | 0.33859 | 0.0 | 0.84 Other | | 0.03321 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558930 ave 558930 max 558930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558930 Ave neighs/atom = 139.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231367546236, Press = 1.22913345189566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 902000 -9054.1507 -9054.1507 -9201.8001 -9201.8001 285.63766 285.63766 93786.815 93786.815 -890.86281 -890.86281 903000 -9048.3726 -9048.3726 -9201.1572 -9201.1572 295.57206 295.57206 93702.286 93702.286 605.20495 605.20495 Loop time of 43.0104 on 1 procs for 1000 steps with 4000 atoms Performance: 2.009 ns/day, 11.947 hours/ns, 23.250 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.516 | 42.516 | 42.516 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09125 | 0.09125 | 0.09125 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31617 | 0.31617 | 0.31617 | 0.0 | 0.74 Other | | 0.08732 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558274 ave 558274 max 558274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558274 Ave neighs/atom = 139.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232961646634, Press = 1.19497247806178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 903000 -9048.3726 -9048.3726 -9201.1572 -9201.1572 295.57206 295.57206 93702.286 93702.286 605.20495 605.20495 904000 -9052.9915 -9052.9915 -9205.0238 -9205.0238 294.11689 294.11689 93779.376 93779.376 -534.14557 -534.14557 Loop time of 44.7559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.930 ns/day, 12.432 hours/ns, 22.343 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.315 | 44.315 | 44.315 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10426 | 0.10426 | 0.10426 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31657 | 0.31657 | 0.31657 | 0.0 | 0.71 Other | | 0.01965 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558714 ave 558714 max 558714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558714 Ave neighs/atom = 139.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231872010237, Press = 1.21487228044986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 904000 -9052.9915 -9052.9915 -9205.0238 -9205.0238 294.11689 294.11689 93779.376 93779.376 -534.14557 -534.14557 905000 -9055.9881 -9055.9881 -9207.5718 -9207.5718 293.24898 293.24898 93722.673 93722.673 63.531076 63.531076 Loop time of 40.7123 on 1 procs for 1000 steps with 4000 atoms Performance: 2.122 ns/day, 11.309 hours/ns, 24.563 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.256 | 40.256 | 40.256 | 0.0 | 98.88 Neigh | 0.0385 | 0.0385 | 0.0385 | 0.0 | 0.09 Comm | 0.10328 | 0.10328 | 0.10328 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27501 | 0.27501 | 0.27501 | 0.0 | 0.68 Other | | 0.03988 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558426 ave 558426 max 558426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558426 Ave neighs/atom = 139.607 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231240527941, Press = 1.20995936610031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 905000 -9055.9881 -9055.9881 -9207.5718 -9207.5718 293.24898 293.24898 93722.673 93722.673 63.531076 63.531076 906000 -9050.6019 -9050.6019 -9203.3313 -9203.3313 295.46546 295.46546 93769.164 93769.164 1418.1487 1418.1487 Loop time of 25.208 on 1 procs for 1000 steps with 4000 atoms Performance: 3.427 ns/day, 7.002 hours/ns, 39.670 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.89 | 24.89 | 24.89 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085458 | 0.085458 | 0.085458 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21187 | 0.21187 | 0.21187 | 0.0 | 0.84 Other | | 0.02067 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558560 ave 558560 max 558560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558560 Ave neighs/atom = 139.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229190591728, Press = 1.25194346457722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 906000 -9050.6019 -9050.6019 -9203.3313 -9203.3313 295.46546 295.46546 93769.164 93769.164 1418.1487 1418.1487 907000 -9056.8772 -9056.8772 -9207.72 -9207.72 291.81566 291.81566 93743.728 93743.728 3579.9663 3579.9663 Loop time of 23.2353 on 1 procs for 1000 steps with 4000 atoms Performance: 3.718 ns/day, 6.454 hours/ns, 43.038 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.982 | 22.982 | 22.982 | 0.0 | 98.91 Neigh | 0.019114 | 0.019114 | 0.019114 | 0.0 | 0.08 Comm | 0.051688 | 0.051688 | 0.051688 | 0.0 | 0.22 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.16128 | 0.16128 | 0.16128 | 0.0 | 0.69 Other | | 0.02159 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558122 ave 558122 max 558122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558122 Ave neighs/atom = 139.53 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227810407955, Press = 1.23285659389962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 907000 -9056.8772 -9056.8772 -9207.72 -9207.72 291.81566 291.81566 93743.728 93743.728 3579.9663 3579.9663 908000 -9049.1804 -9049.1804 -9204.5947 -9204.5947 300.65958 300.65958 93857.676 93857.676 -1946.3056 -1946.3056 Loop time of 22.7677 on 1 procs for 1000 steps with 4000 atoms Performance: 3.795 ns/day, 6.324 hours/ns, 43.922 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.539 | 22.539 | 22.539 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047215 | 0.047215 | 0.047215 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16101 | 0.16101 | 0.16101 | 0.0 | 0.71 Other | | 0.0206 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558626 ave 558626 max 558626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558626 Ave neighs/atom = 139.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227505712885, Press = 1.21823951214889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 908000 -9049.1804 -9049.1804 -9204.5947 -9204.5947 300.65958 300.65958 93857.676 93857.676 -1946.3056 -1946.3056 909000 -9054.4102 -9054.4102 -9205.7508 -9205.7508 292.77863 292.77863 93840.958 93840.958 1096.5692 1096.5692 Loop time of 23.034 on 1 procs for 1000 steps with 4000 atoms Performance: 3.751 ns/day, 6.398 hours/ns, 43.414 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.802 | 22.802 | 22.802 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047818 | 0.047818 | 0.047818 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16165 | 0.16165 | 0.16165 | 0.0 | 0.70 Other | | 0.02269 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557784 ave 557784 max 557784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557784 Ave neighs/atom = 139.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228032841677, Press = 1.20859389351793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 909000 -9054.4102 -9054.4102 -9205.7508 -9205.7508 292.77863 292.77863 93840.958 93840.958 1096.5692 1096.5692 910000 -9052.7799 -9052.7799 -9203.6507 -9203.6507 291.86985 291.86985 93867.185 93867.185 -727.46996 -727.46996 Loop time of 23.3917 on 1 procs for 1000 steps with 4000 atoms Performance: 3.694 ns/day, 6.498 hours/ns, 42.750 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.11 | 23.11 | 23.11 | 0.0 | 98.79 Neigh | 0.015147 | 0.015147 | 0.015147 | 0.0 | 0.06 Comm | 0.047627 | 0.047627 | 0.047627 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19875 | 0.19875 | 0.19875 | 0.0 | 0.85 Other | | 0.02058 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557890 ave 557890 max 557890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557890 Ave neighs/atom = 139.472 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230316792689, Press = 1.1787243016344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 910000 -9052.7799 -9052.7799 -9203.6507 -9203.6507 291.86985 291.86985 93867.185 93867.185 -727.46996 -727.46996 911000 -9050.2703 -9050.2703 -9202.8674 -9202.8674 295.20941 295.20941 93793.901 93793.901 700.60767 700.60767 Loop time of 23.1003 on 1 procs for 1000 steps with 4000 atoms Performance: 3.740 ns/day, 6.417 hours/ns, 43.289 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.871 | 22.871 | 22.871 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04798 | 0.04798 | 0.04798 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16089 | 0.16089 | 0.16089 | 0.0 | 0.70 Other | | 0.02048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557778 ave 557778 max 557778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557778 Ave neighs/atom = 139.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230303531825, Press = 1.1914818263405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 911000 -9050.2703 -9050.2703 -9202.8674 -9202.8674 295.20941 295.20941 93793.901 93793.901 700.60767 700.60767 912000 -9053.5183 -9053.5183 -9206.019 -9206.019 295.02284 295.02284 93855.271 93855.271 326.5917 326.5917 Loop time of 23.106 on 1 procs for 1000 steps with 4000 atoms Performance: 3.739 ns/day, 6.418 hours/ns, 43.279 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.832 | 22.832 | 22.832 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049368 | 0.049368 | 0.049368 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19346 | 0.19346 | 0.19346 | 0.0 | 0.84 Other | | 0.03082 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558472 ave 558472 max 558472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558472 Ave neighs/atom = 139.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228640116771, Press = 1.19500953955572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 912000 -9053.5183 -9053.5183 -9206.019 -9206.019 295.02284 295.02284 93855.271 93855.271 326.5917 326.5917 913000 -9055.4392 -9055.4392 -9206.4492 -9206.4492 292.139 292.139 93836.734 93836.734 -2896.0169 -2896.0169 Loop time of 23.1565 on 1 procs for 1000 steps with 4000 atoms Performance: 3.731 ns/day, 6.432 hours/ns, 43.184 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.918 | 22.918 | 22.918 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057305 | 0.057305 | 0.057305 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1605 | 0.1605 | 0.1605 | 0.0 | 0.69 Other | | 0.0206 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557930 ave 557930 max 557930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557930 Ave neighs/atom = 139.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227507843139, Press = 1.20495761117584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 913000 -9055.4392 -9055.4392 -9206.4492 -9206.4492 292.139 292.139 93836.734 93836.734 -2896.0169 -2896.0169 914000 -9051.3586 -9051.3586 -9203.3202 -9203.3202 293.98014 293.98014 93906.23 93906.23 -721.42114 -721.42114 Loop time of 23.308 on 1 procs for 1000 steps with 4000 atoms Performance: 3.707 ns/day, 6.474 hours/ns, 42.904 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.077 | 23.077 | 23.077 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04738 | 0.04738 | 0.04738 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16238 | 0.16238 | 0.16238 | 0.0 | 0.70 Other | | 0.0209 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557834 ave 557834 max 557834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557834 Ave neighs/atom = 139.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225642002554, Press = 1.19833291962117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 914000 -9051.3586 -9051.3586 -9203.3202 -9203.3202 293.98014 293.98014 93906.23 93906.23 -721.42114 -721.42114 915000 -9047.809 -9047.809 -9201.541 -9201.541 297.405 297.405 93830.69 93830.69 1829.2582 1829.2582 Loop time of 23.4895 on 1 procs for 1000 steps with 4000 atoms Performance: 3.678 ns/day, 6.525 hours/ns, 42.572 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.236 | 23.236 | 23.236 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059655 | 0.059655 | 0.059655 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17296 | 0.17296 | 0.17296 | 0.0 | 0.74 Other | | 0.02126 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557722 ave 557722 max 557722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557722 Ave neighs/atom = 139.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225613661196, Press = 1.17153973479679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 915000 -9047.809 -9047.809 -9201.541 -9201.541 297.405 297.405 93830.69 93830.69 1829.2582 1829.2582 916000 -9052.9729 -9052.9729 -9204.1652 -9204.1652 292.49168 292.49168 93866.507 93866.507 2002.9392 2002.9392 Loop time of 23.2879 on 1 procs for 1000 steps with 4000 atoms Performance: 3.710 ns/day, 6.469 hours/ns, 42.941 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.034 | 23.034 | 23.034 | 0.0 | 98.91 Neigh | 0.018869 | 0.018869 | 0.018869 | 0.0 | 0.08 Comm | 0.048155 | 0.048155 | 0.048155 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16638 | 0.16638 | 0.16638 | 0.0 | 0.71 Other | | 0.02087 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557354 ave 557354 max 557354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557354 Ave neighs/atom = 139.339 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226785665545, Press = 1.2074737299778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 916000 -9052.9729 -9052.9729 -9204.1652 -9204.1652 292.49168 292.49168 93866.507 93866.507 2002.9392 2002.9392 917000 -9055.5266 -9055.5266 -9205.3603 -9205.3603 289.86338 289.86338 93825.291 93825.291 891.23743 891.23743 Loop time of 22.8724 on 1 procs for 1000 steps with 4000 atoms Performance: 3.777 ns/day, 6.353 hours/ns, 43.721 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.64 | 22.64 | 22.64 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048777 | 0.048777 | 0.048777 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16341 | 0.16341 | 0.16341 | 0.0 | 0.71 Other | | 0.02055 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557572 ave 557572 max 557572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557572 Ave neighs/atom = 139.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226562003959, Press = 1.1999588714572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 917000 -9055.5266 -9055.5266 -9205.3603 -9205.3603 289.86338 289.86338 93825.291 93825.291 891.23743 891.23743 918000 -9053.0763 -9053.0763 -9201.886 -9201.886 287.88245 287.88245 93866.46 93866.46 -2225.0425 -2225.0425 Loop time of 21.9251 on 1 procs for 1000 steps with 4000 atoms Performance: 3.941 ns/day, 6.090 hours/ns, 45.610 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.696 | 21.696 | 21.696 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04733 | 0.04733 | 0.04733 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16112 | 0.16112 | 0.16112 | 0.0 | 0.73 Other | | 0.02052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558054 ave 558054 max 558054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558054 Ave neighs/atom = 139.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226595718012, Press = 1.17848141552324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 918000 -9053.0763 -9053.0763 -9201.886 -9201.886 287.88245 287.88245 93866.46 93866.46 -2225.0425 -2225.0425 919000 -9054.9204 -9054.9204 -9206.4142 -9206.4142 293.07491 293.07491 93848.733 93848.733 1040.8851 1040.8851 Loop time of 21.7736 on 1 procs for 1000 steps with 4000 atoms Performance: 3.968 ns/day, 6.048 hours/ns, 45.927 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.546 | 21.546 | 21.546 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047086 | 0.047086 | 0.047086 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16049 | 0.16049 | 0.16049 | 0.0 | 0.74 Other | | 0.02032 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557444 ave 557444 max 557444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557444 Ave neighs/atom = 139.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226762414561, Press = 1.20440980297611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 919000 -9054.9204 -9054.9204 -9206.4142 -9206.4142 293.07491 293.07491 93848.733 93848.733 1040.8851 1040.8851 920000 -9053.0559 -9053.0559 -9205.5732 -9205.5732 295.05506 295.05506 93922.014 93922.014 1258.9734 1258.9734 Loop time of 21.8636 on 1 procs for 1000 steps with 4000 atoms Performance: 3.952 ns/day, 6.073 hours/ns, 45.738 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.634 | 21.634 | 21.634 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047874 | 0.047874 | 0.047874 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.16144 | 0.16144 | 0.16144 | 0.0 | 0.74 Other | | 0.0207 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557892 ave 557892 max 557892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557892 Ave neighs/atom = 139.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225357575711, Press = 1.18191194009627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 920000 -9053.0559 -9053.0559 -9205.5732 -9205.5732 295.05506 295.05506 93922.014 93922.014 1258.9734 1258.9734 921000 -9060.8959 -9060.8959 -9208.617 -9208.617 285.77661 285.77661 93839.107 93839.107 -2159.1841 -2159.1841 Loop time of 21.7969 on 1 procs for 1000 steps with 4000 atoms Performance: 3.964 ns/day, 6.055 hours/ns, 45.878 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.568 | 21.568 | 21.568 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04702 | 0.04702 | 0.04702 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1614 | 0.1614 | 0.1614 | 0.0 | 0.74 Other | | 0.02048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557340 ave 557340 max 557340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557340 Ave neighs/atom = 139.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22415500807, Press = 1.22460834580947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 921000 -9060.8959 -9060.8959 -9208.617 -9208.617 285.77661 285.77661 93839.107 93839.107 -2159.1841 -2159.1841 922000 -9051.5551 -9051.5551 -9202.764 -9202.764 292.52392 292.52392 93800.767 93800.767 107.74022 107.74022 Loop time of 21.644 on 1 procs for 1000 steps with 4000 atoms Performance: 3.992 ns/day, 6.012 hours/ns, 46.202 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.413 | 21.413 | 21.413 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047346 | 0.047346 | 0.047346 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16257 | 0.16257 | 0.16257 | 0.0 | 0.75 Other | | 0.02072 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557872 ave 557872 max 557872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557872 Ave neighs/atom = 139.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222248335172, Press = 1.19522809629953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 922000 -9051.5551 -9051.5551 -9202.764 -9202.764 292.52392 292.52392 93800.767 93800.767 107.74022 107.74022 923000 -9056.6261 -9056.6261 -9206.2731 -9206.2731 289.50239 289.50239 93800.802 93800.802 -2233.3333 -2233.3333 Loop time of 21.6597 on 1 procs for 1000 steps with 4000 atoms Performance: 3.989 ns/day, 6.017 hours/ns, 46.169 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.43 | 21.43 | 21.43 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046836 | 0.046836 | 0.046836 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16187 | 0.16187 | 0.16187 | 0.0 | 0.75 Other | | 0.0207 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558122 ave 558122 max 558122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558122 Ave neighs/atom = 139.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.221481150547, Press = 1.22400705310503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 923000 -9056.6261 -9056.6261 -9206.2731 -9206.2731 289.50239 289.50239 93800.802 93800.802 -2233.3333 -2233.3333 924000 -9051.4669 -9051.4669 -9206.3228 -9206.3228 299.5791 299.5791 93904.736 93904.736 882.5939 882.5939 Loop time of 21.7273 on 1 procs for 1000 steps with 4000 atoms Performance: 3.977 ns/day, 6.035 hours/ns, 46.025 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.499 | 21.499 | 21.499 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047392 | 0.047392 | 0.047392 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16054 | 0.16054 | 0.16054 | 0.0 | 0.74 Other | | 0.02023 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557920 ave 557920 max 557920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557920 Ave neighs/atom = 139.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220068897826, Press = 1.19778015454337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 924000 -9051.4669 -9051.4669 -9206.3228 -9206.3228 299.5791 299.5791 93904.736 93904.736 882.5939 882.5939 925000 -9050.8069 -9050.8069 -9203.0853 -9203.0853 294.59301 294.59301 93798.789 93798.789 2233.9064 2233.9064 Loop time of 21.882 on 1 procs for 1000 steps with 4000 atoms Performance: 3.948 ns/day, 6.078 hours/ns, 45.700 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.652 | 21.652 | 21.652 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047496 | 0.047496 | 0.047496 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16187 | 0.16187 | 0.16187 | 0.0 | 0.74 Other | | 0.02075 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557244 ave 557244 max 557244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557244 Ave neighs/atom = 139.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218637755631, Press = 1.20101627944371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 925000 -9050.8069 -9050.8069 -9203.0853 -9203.0853 294.59301 294.59301 93798.789 93798.789 2233.9064 2233.9064 926000 -9050.2334 -9050.2334 -9203.4124 -9203.4124 296.33513 296.33513 93835.2 93835.2 2793.1957 2793.1957 Loop time of 21.9239 on 1 procs for 1000 steps with 4000 atoms Performance: 3.941 ns/day, 6.090 hours/ns, 45.612 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.694 | 21.694 | 21.694 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047257 | 0.047257 | 0.047257 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16195 | 0.16195 | 0.16195 | 0.0 | 0.74 Other | | 0.0206 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558226 ave 558226 max 558226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558226 Ave neighs/atom = 139.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220525971203, Press = 1.1949754728441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 926000 -9050.2334 -9050.2334 -9203.4124 -9203.4124 296.33513 296.33513 93835.2 93835.2 2793.1957 2793.1957 927000 -9055.0179 -9055.0179 -9205.0008 -9205.0008 290.15203 290.15203 93797.892 93797.892 1814.583 1814.583 Loop time of 21.8637 on 1 procs for 1000 steps with 4000 atoms Performance: 3.952 ns/day, 6.073 hours/ns, 45.738 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.634 | 21.634 | 21.634 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047343 | 0.047343 | 0.047343 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16162 | 0.16162 | 0.16162 | 0.0 | 0.74 Other | | 0.02066 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558008 ave 558008 max 558008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558008 Ave neighs/atom = 139.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220319645706, Press = 1.20764957155406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 927000 -9055.0179 -9055.0179 -9205.0008 -9205.0008 290.15203 290.15203 93797.892 93797.892 1814.583 1814.583 928000 -9053.3225 -9053.3225 -9204.9404 -9204.9404 293.31524 293.31524 93940.851 93940.851 -301.54481 -301.54481 Loop time of 21.8073 on 1 procs for 1000 steps with 4000 atoms Performance: 3.962 ns/day, 6.058 hours/ns, 45.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.578 | 21.578 | 21.578 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047327 | 0.047327 | 0.047327 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16104 | 0.16104 | 0.16104 | 0.0 | 0.74 Other | | 0.02068 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557994 ave 557994 max 557994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557994 Ave neighs/atom = 139.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220086024535, Press = 1.21667539076631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 928000 -9053.3225 -9053.3225 -9204.9404 -9204.9404 293.31524 293.31524 93940.851 93940.851 -301.54481 -301.54481 929000 -9058.3946 -9058.3946 -9208.2531 -9208.2531 289.9113 289.9113 93839.075 93839.075 845.19469 845.19469 Loop time of 21.8404 on 1 procs for 1000 steps with 4000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.612 | 21.612 | 21.612 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047162 | 0.047162 | 0.047162 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16071 | 0.16071 | 0.16071 | 0.0 | 0.74 Other | | 0.02048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557420 ave 557420 max 557420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557420 Ave neighs/atom = 139.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219851368056, Press = 1.19122968146239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 929000 -9058.3946 -9058.3946 -9208.2531 -9208.2531 289.9113 289.9113 93839.075 93839.075 845.19469 845.19469 930000 -9053.0529 -9053.0529 -9203.912 -9203.912 291.84721 291.84721 93840.891 93840.891 596.81142 596.81142 Loop time of 21.8121 on 1 procs for 1000 steps with 4000 atoms Performance: 3.961 ns/day, 6.059 hours/ns, 45.846 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.584 | 21.584 | 21.584 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046896 | 0.046896 | 0.046896 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.74 Other | | 0.02047 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557880 ave 557880 max 557880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557880 Ave neighs/atom = 139.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218485712661, Press = 1.22385077430485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 930000 -9053.0529 -9053.0529 -9203.912 -9203.912 291.84721 291.84721 93840.891 93840.891 596.81142 596.81142 931000 -9050.0195 -9050.0195 -9206.9596 -9206.9596 303.6112 303.6112 93796.424 93796.424 80.427595 80.427595 Loop time of 21.7781 on 1 procs for 1000 steps with 4000 atoms Performance: 3.967 ns/day, 6.049 hours/ns, 45.918 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.547 | 21.547 | 21.547 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046778 | 0.046778 | 0.046778 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16353 | 0.16353 | 0.16353 | 0.0 | 0.75 Other | | 0.02066 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557974 ave 557974 max 557974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557974 Ave neighs/atom = 139.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.217400267262, Press = 1.20523012271767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 931000 -9050.0195 -9050.0195 -9206.9596 -9206.9596 303.6112 303.6112 93796.424 93796.424 80.427595 80.427595 932000 -9054.5774 -9054.5774 -9206.5482 -9206.5482 293.99776 293.99776 93912.088 93912.088 491.18587 491.18587 Loop time of 21.8623 on 1 procs for 1000 steps with 4000 atoms Performance: 3.952 ns/day, 6.073 hours/ns, 45.741 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.633 | 21.633 | 21.633 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047144 | 0.047144 | 0.047144 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16144 | 0.16144 | 0.16144 | 0.0 | 0.74 Other | | 0.0206 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558340 ave 558340 max 558340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558340 Ave neighs/atom = 139.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219612376148, Press = 1.19518296339139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 932000 -9054.5774 -9054.5774 -9206.5482 -9206.5482 293.99776 293.99776 93912.088 93912.088 491.18587 491.18587 933000 -9056.5136 -9056.5136 -9208.9986 -9208.9986 294.99263 294.99263 93884.455 93884.455 651.47502 651.47502 Loop time of 21.9005 on 1 procs for 1000 steps with 4000 atoms Performance: 3.945 ns/day, 6.083 hours/ns, 45.661 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.67 | 21.67 | 21.67 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047038 | 0.047038 | 0.047038 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16242 | 0.16242 | 0.16242 | 0.0 | 0.74 Other | | 0.02063 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557528 ave 557528 max 557528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557528 Ave neighs/atom = 139.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219970495914, Press = 1.18585838673145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 933000 -9056.5136 -9056.5136 -9208.9986 -9208.9986 294.99263 294.99263 93884.455 93884.455 651.47502 651.47502 934000 -9051.8268 -9051.8268 -9202.812 -9202.812 292.09104 292.09104 93888.303 93888.303 -1452.1187 -1452.1187 Loop time of 21.7833 on 1 procs for 1000 steps with 4000 atoms Performance: 3.966 ns/day, 6.051 hours/ns, 45.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.555 | 21.555 | 21.555 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047015 | 0.047015 | 0.047015 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16056 | 0.16056 | 0.16056 | 0.0 | 0.74 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557454 ave 557454 max 557454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557454 Ave neighs/atom = 139.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219295599294, Press = 1.16093030498002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 934000 -9051.8268 -9051.8268 -9202.812 -9202.812 292.09104 292.09104 93888.303 93888.303 -1452.1187 -1452.1187 935000 -9053.8504 -9053.8504 -9205.7968 -9205.7968 293.95065 293.95065 93936.432 93936.432 -1396.915 -1396.915 Loop time of 21.82 on 1 procs for 1000 steps with 4000 atoms Performance: 3.960 ns/day, 6.061 hours/ns, 45.830 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.592 | 21.592 | 21.592 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046977 | 0.046977 | 0.046977 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16038 | 0.16038 | 0.16038 | 0.0 | 0.74 Other | | 0.02053 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557394 ave 557394 max 557394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557394 Ave neighs/atom = 139.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.217417012657, Press = 1.17795404382105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 935000 -9053.8504 -9053.8504 -9205.7968 -9205.7968 293.95065 293.95065 93936.432 93936.432 -1396.915 -1396.915 936000 -9054.856 -9054.856 -9205.8355 -9205.8355 292.08013 292.08013 93870.628 93870.628 1650.6733 1650.6733 Loop time of 21.6494 on 1 procs for 1000 steps with 4000 atoms Performance: 3.991 ns/day, 6.014 hours/ns, 46.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.42 | 21.42 | 21.42 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047262 | 0.047262 | 0.047262 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16132 | 0.16132 | 0.16132 | 0.0 | 0.75 Other | | 0.02055 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557128 ave 557128 max 557128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557128 Ave neighs/atom = 139.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.216796297012, Press = 1.18790495213406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 936000 -9054.856 -9054.856 -9205.8355 -9205.8355 292.08013 292.08013 93870.628 93870.628 1650.6733 1650.6733 937000 -9048.8686 -9048.8686 -9204.325 -9204.325 300.74094 300.74094 93857.038 93857.038 -3228.3441 -3228.3441 Loop time of 21.6687 on 1 procs for 1000 steps with 4000 atoms Performance: 3.987 ns/day, 6.019 hours/ns, 46.150 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.438 | 21.438 | 21.438 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047782 | 0.047782 | 0.047782 | 0.0 | 0.22 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.16262 | 0.16262 | 0.16262 | 0.0 | 0.75 Other | | 0.02047 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557682 ave 557682 max 557682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557682 Ave neighs/atom = 139.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.217212184084, Press = 1.17908208696662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 937000 -9048.8686 -9048.8686 -9204.325 -9204.325 300.74094 300.74094 93857.038 93857.038 -3228.3441 -3228.3441 938000 -9053.3577 -9053.3577 -9204.4246 -9204.4246 292.24925 292.24925 93906.999 93906.999 -785.95334 -785.95334 Loop time of 21.7369 on 1 procs for 1000 steps with 4000 atoms Performance: 3.975 ns/day, 6.038 hours/ns, 46.005 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.508 | 21.508 | 21.508 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047081 | 0.047081 | 0.047081 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16168 | 0.16168 | 0.16168 | 0.0 | 0.74 Other | | 0.02047 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557902 ave 557902 max 557902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557902 Ave neighs/atom = 139.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.217009221168, Press = 1.16671654218848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 938000 -9053.3577 -9053.3577 -9204.4246 -9204.4246 292.24925 292.24925 93906.999 93906.999 -785.95334 -785.95334 939000 -9054.5151 -9054.5151 -9207.8226 -9207.8226 296.5839 296.5839 93934.723 93934.723 176.23957 176.23957 Loop time of 21.4847 on 1 procs for 1000 steps with 4000 atoms Performance: 4.021 ns/day, 5.968 hours/ns, 46.545 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.256 | 21.256 | 21.256 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046754 | 0.046754 | 0.046754 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16119 | 0.16119 | 0.16119 | 0.0 | 0.75 Other | | 0.02032 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557512 ave 557512 max 557512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557512 Ave neighs/atom = 139.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.215760972631, Press = 1.17984562790211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 939000 -9054.5151 -9054.5151 -9207.8226 -9207.8226 296.5839 296.5839 93934.723 93934.723 176.23957 176.23957 940000 -9058.8659 -9058.8659 -9209.2279 -9209.2279 290.88566 290.88566 93834.368 93834.368 -2139.7561 -2139.7561 Loop time of 21.6647 on 1 procs for 1000 steps with 4000 atoms Performance: 3.988 ns/day, 6.018 hours/ns, 46.158 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.436 | 21.436 | 21.436 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047082 | 0.047082 | 0.047082 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16124 | 0.16124 | 0.16124 | 0.0 | 0.74 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557548 ave 557548 max 557548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557548 Ave neighs/atom = 139.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.214837500215, Press = 1.20663879565916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 940000 -9058.8659 -9058.8659 -9209.2279 -9209.2279 290.88566 290.88566 93834.368 93834.368 -2139.7561 -2139.7561 941000 -9052.2692 -9052.2692 -9204.5756 -9204.5756 294.6472 294.6472 93925.927 93925.927 288.64128 288.64128 Loop time of 21.8059 on 1 procs for 1000 steps with 4000 atoms Performance: 3.962 ns/day, 6.057 hours/ns, 45.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.578 | 21.578 | 21.578 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046983 | 0.046983 | 0.046983 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16076 | 0.16076 | 0.16076 | 0.0 | 0.74 Other | | 0.02055 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557914 ave 557914 max 557914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557914 Ave neighs/atom = 139.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.21459632745, Press = 1.18961413513578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 941000 -9052.2692 -9052.2692 -9204.5756 -9204.5756 294.6472 294.6472 93925.927 93925.927 288.64128 288.64128 942000 -9057.2165 -9057.2165 -9206.0999 -9206.0999 288.02494 288.02494 93847.946 93847.946 -1656.5989 -1656.5989 Loop time of 21.723 on 1 procs for 1000 steps with 4000 atoms Performance: 3.977 ns/day, 6.034 hours/ns, 46.034 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.494 | 21.494 | 21.494 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047206 | 0.047206 | 0.047206 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16081 | 0.16081 | 0.16081 | 0.0 | 0.74 Other | | 0.02061 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557490 ave 557490 max 557490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557490 Ave neighs/atom = 139.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.213716148245, Press = 1.17365201368269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 942000 -9057.2165 -9057.2165 -9206.0999 -9206.0999 288.02494 288.02494 93847.946 93847.946 -1656.5989 -1656.5989 943000 -9057.3741 -9057.3741 -9207.5981 -9207.5981 290.61837 290.61837 93920.692 93920.692 2168.4418 2168.4418 Loop time of 21.7364 on 1 procs for 1000 steps with 4000 atoms Performance: 3.975 ns/day, 6.038 hours/ns, 46.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.507 | 21.507 | 21.507 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04698 | 0.04698 | 0.04698 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16155 | 0.16155 | 0.16155 | 0.0 | 0.74 Other | | 0.02066 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557754 ave 557754 max 557754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557754 Ave neighs/atom = 139.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.210975981732, Press = 1.16867006585593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 943000 -9057.3741 -9057.3741 -9207.5981 -9207.5981 290.61837 290.61837 93920.692 93920.692 2168.4418 2168.4418 944000 -9052.2992 -9052.2992 -9204.706 -9204.706 294.84133 294.84133 93876.35 93876.35 819.16424 819.16424 Loop time of 21.5014 on 1 procs for 1000 steps with 4000 atoms Performance: 4.018 ns/day, 5.973 hours/ns, 46.509 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.274 | 21.274 | 21.274 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046854 | 0.046854 | 0.046854 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1603 | 0.1603 | 0.1603 | 0.0 | 0.75 Other | | 0.02048 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557430 ave 557430 max 557430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557430 Ave neighs/atom = 139.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.210530159069, Press = 1.15592667279354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 944000 -9052.2992 -9052.2992 -9204.706 -9204.706 294.84133 294.84133 93876.35 93876.35 819.16424 819.16424 945000 -9057.9098 -9057.9098 -9205.7431 -9205.7431 285.99354 285.99354 93877.444 93877.444 2190.4071 2190.4071 Loop time of 21.6379 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.011 hours/ns, 46.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.409 | 21.409 | 21.409 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047147 | 0.047147 | 0.047147 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16129 | 0.16129 | 0.16129 | 0.0 | 0.75 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557824 ave 557824 max 557824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557824 Ave neighs/atom = 139.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208540219812, Press = 1.1886472611554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 945000 -9057.9098 -9057.9098 -9205.7431 -9205.7431 285.99354 285.99354 93877.444 93877.444 2190.4071 2190.4071 946000 -9055.4286 -9055.4286 -9206.7357 -9206.7357 292.71383 292.71383 93858.086 93858.086 -339.86261 -339.86261 Loop time of 21.83 on 1 procs for 1000 steps with 4000 atoms Performance: 3.958 ns/day, 6.064 hours/ns, 45.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.6 | 21.6 | 21.6 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047073 | 0.047073 | 0.047073 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16256 | 0.16256 | 0.16256 | 0.0 | 0.74 Other | | 0.02057 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557626 ave 557626 max 557626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557626 Ave neighs/atom = 139.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.209043453289, Press = 1.17575610985255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 946000 -9055.4286 -9055.4286 -9206.7357 -9206.7357 292.71383 292.71383 93858.086 93858.086 -339.86261 -339.86261 947000 -9054.5487 -9054.5487 -9206.1413 -9206.1413 293.26616 293.26616 94005.805 94005.805 -4308.9181 -4308.9181 Loop time of 21.7579 on 1 procs for 1000 steps with 4000 atoms Performance: 3.971 ns/day, 6.044 hours/ns, 45.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.529 | 21.529 | 21.529 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046825 | 0.046825 | 0.046825 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16128 | 0.16128 | 0.16128 | 0.0 | 0.74 Other | | 0.02055 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557862 ave 557862 max 557862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557862 Ave neighs/atom = 139.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207776053776, Press = 1.18207428065947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 947000 -9054.5487 -9054.5487 -9206.1413 -9206.1413 293.26616 293.26616 94005.805 94005.805 -4308.9181 -4308.9181 948000 -9055.4326 -9055.4326 -9205.675 -9205.675 290.65408 290.65408 93810.544 93810.544 1259.6248 1259.6248 Loop time of 21.8854 on 1 procs for 1000 steps with 4000 atoms Performance: 3.948 ns/day, 6.079 hours/ns, 45.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.656 | 21.656 | 21.656 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047013 | 0.047013 | 0.047013 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16162 | 0.16162 | 0.16162 | 0.0 | 0.74 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556888 ave 556888 max 556888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556888 Ave neighs/atom = 139.222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207969784515, Press = 1.14831708124485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 948000 -9055.4326 -9055.4326 -9205.675 -9205.675 290.65408 290.65408 93810.544 93810.544 1259.6248 1259.6248 949000 -9057.237 -9057.237 -9207.1045 -9207.1045 289.92897 289.92897 93875.173 93875.173 1100.1482 1100.1482 Loop time of 21.743 on 1 procs for 1000 steps with 4000 atoms Performance: 3.974 ns/day, 6.040 hours/ns, 45.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.514 | 21.514 | 21.514 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046922 | 0.046922 | 0.046922 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16079 | 0.16079 | 0.16079 | 0.0 | 0.74 Other | | 0.02077 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557876 ave 557876 max 557876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557876 Ave neighs/atom = 139.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205672181177, Press = 1.19365520134731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 949000 -9057.237 -9057.237 -9207.1045 -9207.1045 289.92897 289.92897 93875.173 93875.173 1100.1482 1100.1482 950000 -9056.5158 -9056.5158 -9206.0295 -9206.0295 289.24448 289.24448 93774.147 93774.147 1079.4112 1079.4112 Loop time of 21.6566 on 1 procs for 1000 steps with 4000 atoms Performance: 3.990 ns/day, 6.016 hours/ns, 46.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.428 | 21.428 | 21.428 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047266 | 0.047266 | 0.047266 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16078 | 0.16078 | 0.16078 | 0.0 | 0.74 Other | | 0.02053 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557646 ave 557646 max 557646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557646 Ave neighs/atom = 139.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205586155708, Press = 1.17320306082488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 950000 -9056.5158 -9056.5158 -9206.0295 -9206.0295 289.24448 289.24448 93774.147 93774.147 1079.4112 1079.4112 951000 -9047.3102 -9047.3102 -9203.0922 -9203.0922 301.37076 301.37076 93930.653 93930.653 -357.0507 -357.0507 Loop time of 21.8051 on 1 procs for 1000 steps with 4000 atoms Performance: 3.962 ns/day, 6.057 hours/ns, 45.861 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.578 | 21.578 | 21.578 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04665 | 0.04665 | 0.04665 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16032 | 0.16032 | 0.16032 | 0.0 | 0.74 Other | | 0.02055 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558192 ave 558192 max 558192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558192 Ave neighs/atom = 139.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207044940172, Press = 1.16595880580223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 951000 -9047.3102 -9047.3102 -9203.0922 -9203.0922 301.37076 301.37076 93930.653 93930.653 -357.0507 -357.0507 952000 -9056.6529 -9056.6529 -9206.8558 -9206.8558 290.57764 290.57764 93859.544 93859.544 421.70211 421.70211 Loop time of 21.8077 on 1 procs for 1000 steps with 4000 atoms Performance: 3.962 ns/day, 6.058 hours/ns, 45.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.579 | 21.579 | 21.579 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047173 | 0.047173 | 0.047173 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16127 | 0.16127 | 0.16127 | 0.0 | 0.74 Other | | 0.02055 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557138 ave 557138 max 557138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557138 Ave neighs/atom = 139.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207584136663, Press = 1.14467206239599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 952000 -9056.6529 -9056.6529 -9206.8558 -9206.8558 290.57764 290.57764 93859.544 93859.544 421.70211 421.70211 953000 -9051.9673 -9051.9673 -9202.2797 -9202.2797 290.7896 290.7896 93865.858 93865.858 -715.92258 -715.92258 Loop time of 21.7285 on 1 procs for 1000 steps with 4000 atoms Performance: 3.976 ns/day, 6.036 hours/ns, 46.023 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.499 | 21.499 | 21.499 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047355 | 0.047355 | 0.047355 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16134 | 0.16134 | 0.16134 | 0.0 | 0.74 Other | | 0.02052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558022 ave 558022 max 558022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558022 Ave neighs/atom = 139.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207465681892, Press = 1.19167293493894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 953000 -9051.9673 -9051.9673 -9202.2797 -9202.2797 290.7896 290.7896 93865.858 93865.858 -715.92258 -715.92258 954000 -9059.7567 -9059.7567 -9211.1769 -9211.1769 292.93275 292.93275 93869.218 93869.218 -1172.0267 -1172.0267 Loop time of 21.9259 on 1 procs for 1000 steps with 4000 atoms Performance: 3.941 ns/day, 6.091 hours/ns, 45.608 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.677 | 21.677 | 21.677 | 0.0 | 98.87 Neigh | 0.018764 | 0.018764 | 0.018764 | 0.0 | 0.09 Comm | 0.047415 | 0.047415 | 0.047415 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16216 | 0.16216 | 0.16216 | 0.0 | 0.74 Other | | 0.02043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557096 ave 557096 max 557096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557096 Ave neighs/atom = 139.274 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205317445539, Press = 1.16759258426365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 954000 -9059.7567 -9059.7567 -9211.1769 -9211.1769 292.93275 292.93275 93869.218 93869.218 -1172.0267 -1172.0267 955000 -9054.1152 -9054.1152 -9205.3391 -9205.3391 292.55302 292.55302 93858.806 93858.806 -1236.0513 -1236.0513 Loop time of 22.0296 on 1 procs for 1000 steps with 4000 atoms Performance: 3.922 ns/day, 6.119 hours/ns, 45.394 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.798 | 21.798 | 21.798 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047378 | 0.047378 | 0.047378 | 0.0 | 0.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.1635 | 0.1635 | 0.1635 | 0.0 | 0.74 Other | | 0.02076 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557886 ave 557886 max 557886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557886 Ave neighs/atom = 139.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204623983103, Press = 1.13855816824544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 955000 -9054.1152 -9054.1152 -9205.3391 -9205.3391 292.55302 292.55302 93858.806 93858.806 -1236.0513 -1236.0513 956000 -9051.7166 -9051.7166 -9205.1093 -9205.1093 296.74862 296.74862 94023.708 94023.708 -3392.9118 -3392.9118 Loop time of 21.666 on 1 procs for 1000 steps with 4000 atoms Performance: 3.988 ns/day, 6.018 hours/ns, 46.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.438 | 21.438 | 21.438 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046665 | 0.046665 | 0.046665 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.74 Other | | 0.02053 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557824 ave 557824 max 557824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557824 Ave neighs/atom = 139.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204038907473, Press = 1.13380140279071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 956000 -9051.7166 -9051.7166 -9205.1093 -9205.1093 296.74862 296.74862 94023.708 94023.708 -3392.9118 -3392.9118 957000 -9053.9747 -9053.9747 -9207.5147 -9207.5147 297.03354 297.03354 93849.346 93849.346 1869.2121 1869.2121 Loop time of 21.5545 on 1 procs for 1000 steps with 4000 atoms Performance: 4.008 ns/day, 5.987 hours/ns, 46.394 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.326 | 21.326 | 21.326 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047526 | 0.047526 | 0.047526 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16078 | 0.16078 | 0.16078 | 0.0 | 0.75 Other | | 0.02038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556498 ave 556498 max 556498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556498 Ave neighs/atom = 139.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203806566043, Press = 1.15783213842978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 957000 -9053.9747 -9053.9747 -9207.5147 -9207.5147 297.03354 297.03354 93849.346 93849.346 1869.2121 1869.2121 958000 -9057.4628 -9057.4628 -9208.0485 -9208.0485 291.31829 291.31829 93890.106 93890.106 1812.0245 1812.0245 Loop time of 21.4547 on 1 procs for 1000 steps with 4000 atoms Performance: 4.027 ns/day, 5.960 hours/ns, 46.610 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.225 | 21.225 | 21.225 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046398 | 0.046398 | 0.046398 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15955 | 0.15955 | 0.15955 | 0.0 | 0.74 Other | | 0.02344 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557770 ave 557770 max 557770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557770 Ave neighs/atom = 139.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203287301236, Press = 1.15760707274032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 958000 -9057.4628 -9057.4628 -9208.0485 -9208.0485 291.31829 291.31829 93890.106 93890.106 1812.0245 1812.0245 959000 -9052.1267 -9052.1267 -9205.8189 -9205.8189 297.32795 297.32795 93849.495 93849.495 1213.6582 1213.6582 Loop time of 21.6582 on 1 procs for 1000 steps with 4000 atoms Performance: 3.989 ns/day, 6.016 hours/ns, 46.172 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.431 | 21.431 | 21.431 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046908 | 0.046908 | 0.046908 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16013 | 0.16013 | 0.16013 | 0.0 | 0.74 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557622 ave 557622 max 557622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557622 Ave neighs/atom = 139.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202500752057, Press = 1.16544528843766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 959000 -9052.1267 -9052.1267 -9205.8189 -9205.8189 297.32795 297.32795 93849.495 93849.495 1213.6582 1213.6582 960000 -9055.0679 -9055.0679 -9208.7546 -9208.7546 297.3173 297.3173 93886.347 93886.347 224.45204 224.45204 Loop time of 21.6827 on 1 procs for 1000 steps with 4000 atoms Performance: 3.985 ns/day, 6.023 hours/ns, 46.120 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.454 | 21.454 | 21.454 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047019 | 0.047019 | 0.047019 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16125 | 0.16125 | 0.16125 | 0.0 | 0.74 Other | | 0.02043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558024 ave 558024 max 558024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558024 Ave neighs/atom = 139.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202774392329, Press = 1.1402899196824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 960000 -9055.0679 -9055.0679 -9208.7546 -9208.7546 297.3173 297.3173 93886.347 93886.347 224.45204 224.45204 961000 -9050.1773 -9050.1773 -9204.4745 -9204.4745 298.49832 298.49832 93949.741 93949.741 -453.35764 -453.35764 Loop time of 21.5279 on 1 procs for 1000 steps with 4000 atoms Performance: 4.013 ns/day, 5.980 hours/ns, 46.451 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.301 | 21.301 | 21.301 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046744 | 0.046744 | 0.046744 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16002 | 0.16002 | 0.16002 | 0.0 | 0.74 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557812 ave 557812 max 557812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557812 Ave neighs/atom = 139.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202696087934, Press = 1.1304081799936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 961000 -9050.1773 -9050.1773 -9204.4745 -9204.4745 298.49832 298.49832 93949.741 93949.741 -453.35764 -453.35764 962000 -9061.0509 -9061.0509 -9208.847 -9208.847 285.92166 285.92166 93788.615 93788.615 1986.4607 1986.4607 Loop time of 21.8703 on 1 procs for 1000 steps with 4000 atoms Performance: 3.951 ns/day, 6.075 hours/ns, 45.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.64 | 21.64 | 21.64 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047038 | 0.047038 | 0.047038 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1624 | 0.1624 | 0.1624 | 0.0 | 0.74 Other | | 0.0207 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557438 ave 557438 max 557438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557438 Ave neighs/atom = 139.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202398954583, Press = 1.1532140488649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 962000 -9061.0509 -9061.0509 -9208.847 -9208.847 285.92166 285.92166 93788.615 93788.615 1986.4607 1986.4607 963000 -9052.0543 -9052.0543 -9207.0411 -9207.0411 299.83243 299.83243 93996.684 93996.684 -2226.2237 -2226.2237 Loop time of 21.7666 on 1 procs for 1000 steps with 4000 atoms Performance: 3.969 ns/day, 6.046 hours/ns, 45.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.536 | 21.536 | 21.536 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047177 | 0.047177 | 0.047177 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16252 | 0.16252 | 0.16252 | 0.0 | 0.75 Other | | 0.02065 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558176 ave 558176 max 558176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558176 Ave neighs/atom = 139.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.200536165758, Press = 1.11592819134715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 963000 -9052.0543 -9052.0543 -9207.0411 -9207.0411 299.83243 299.83243 93996.684 93996.684 -2226.2237 -2226.2237 964000 -9053.4952 -9053.4952 -9207.2747 -9207.2747 297.49675 297.49675 93933.159 93933.159 -586.67944 -586.67944 Loop time of 21.7467 on 1 procs for 1000 steps with 4000 atoms Performance: 3.973 ns/day, 6.041 hours/ns, 45.984 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.518 | 21.518 | 21.518 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046812 | 0.046812 | 0.046812 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16094 | 0.16094 | 0.16094 | 0.0 | 0.74 Other | | 0.02052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556758 ave 556758 max 556758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556758 Ave neighs/atom = 139.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.200691676887, Press = 1.14231106790314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 964000 -9053.4952 -9053.4952 -9207.2747 -9207.2747 297.49675 297.49675 93933.159 93933.159 -586.67944 -586.67944 965000 -9055.6372 -9055.6372 -9206.8254 -9206.8254 292.48384 292.48384 93914.347 93914.347 -2468.9194 -2468.9194 Loop time of 21.835 on 1 procs for 1000 steps with 4000 atoms Performance: 3.957 ns/day, 6.065 hours/ns, 45.798 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.592 | 21.592 | 21.592 | 0.0 | 98.89 Neigh | 0.014366 | 0.014366 | 0.014366 | 0.0 | 0.07 Comm | 0.047193 | 0.047193 | 0.047193 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.74 Other | | 0.02039 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556888 ave 556888 max 556888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556888 Ave neighs/atom = 139.222 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202614597564, Press = 1.11103004187358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 965000 -9055.6372 -9055.6372 -9206.8254 -9206.8254 292.48384 292.48384 93914.347 93914.347 -2468.9194 -2468.9194 966000 -9051.7514 -9051.7514 -9207.2098 -9207.2098 300.74487 300.74487 93976.106 93976.106 -1405.8907 -1405.8907 Loop time of 21.8391 on 1 procs for 1000 steps with 4000 atoms Performance: 3.956 ns/day, 6.066 hours/ns, 45.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.61 | 21.61 | 21.61 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047164 | 0.047164 | 0.047164 | 0.0 | 0.22 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.16133 | 0.16133 | 0.16133 | 0.0 | 0.74 Other | | 0.02069 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557456 ave 557456 max 557456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557456 Ave neighs/atom = 139.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202884119377, Press = 1.10798290952226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 966000 -9051.7514 -9051.7514 -9207.2098 -9207.2098 300.74487 300.74487 93976.106 93976.106 -1405.8907 -1405.8907 967000 -9052.9523 -9052.9523 -9204.5923 -9204.5923 293.35777 293.35777 93933.889 93933.889 -2558.9819 -2558.9819 Loop time of 21.8323 on 1 procs for 1000 steps with 4000 atoms Performance: 3.957 ns/day, 6.065 hours/ns, 45.804 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.604 | 21.604 | 21.604 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046814 | 0.046814 | 0.046814 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16044 | 0.16044 | 0.16044 | 0.0 | 0.73 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556834 ave 556834 max 556834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556834 Ave neighs/atom = 139.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205337200436, Press = 1.10866609563361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 967000 -9052.9523 -9052.9523 -9204.5923 -9204.5923 293.35777 293.35777 93933.889 93933.889 -2558.9819 -2558.9819 968000 -9052.1515 -9052.1515 -9204.9788 -9204.9788 295.65469 295.65469 93921.675 93921.675 150.77937 150.77937 Loop time of 21.7206 on 1 procs for 1000 steps with 4000 atoms Performance: 3.978 ns/day, 6.033 hours/ns, 46.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.491 | 21.491 | 21.491 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047038 | 0.047038 | 0.047038 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16206 | 0.16206 | 0.16206 | 0.0 | 0.75 Other | | 0.02058 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557454 ave 557454 max 557454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557454 Ave neighs/atom = 139.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203984977083, Press = 1.11678845111683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 968000 -9052.1515 -9052.1515 -9204.9788 -9204.9788 295.65469 295.65469 93921.675 93921.675 150.77937 150.77937 969000 -9055.2524 -9055.2524 -9206.0345 -9206.0345 291.69824 291.69824 93886.869 93886.869 488.30818 488.30818 Loop time of 21.73 on 1 procs for 1000 steps with 4000 atoms Performance: 3.976 ns/day, 6.036 hours/ns, 46.019 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.501 | 21.501 | 21.501 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046997 | 0.046997 | 0.046997 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16093 | 0.16093 | 0.16093 | 0.0 | 0.74 Other | | 0.02067 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557244 ave 557244 max 557244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557244 Ave neighs/atom = 139.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205308637866, Press = 1.10842874268528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 969000 -9055.2524 -9055.2524 -9206.0345 -9206.0345 291.69824 291.69824 93886.869 93886.869 488.30818 488.30818 970000 -9048.0782 -9048.0782 -9202.5448 -9202.5448 298.82627 298.82627 93912.012 93912.012 -1635.3188 -1635.3188 Loop time of 21.6412 on 1 procs for 1000 steps with 4000 atoms Performance: 3.992 ns/day, 6.011 hours/ns, 46.208 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.397 | 21.397 | 21.397 | 0.0 | 98.87 Neigh | 0.015111 | 0.015111 | 0.015111 | 0.0 | 0.07 Comm | 0.047069 | 0.047069 | 0.047069 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16098 | 0.16098 | 0.16098 | 0.0 | 0.74 Other | | 0.02059 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557362 ave 557362 max 557362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557362 Ave neighs/atom = 139.34 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.206538566749, Press = 1.09767968693905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 970000 -9048.0782 -9048.0782 -9202.5448 -9202.5448 298.82627 298.82627 93912.012 93912.012 -1635.3188 -1635.3188 971000 -9053.1722 -9053.1722 -9205.1518 -9205.1518 294.01477 294.01477 93862.264 93862.264 3547.7737 3547.7737 Loop time of 21.7908 on 1 procs for 1000 steps with 4000 atoms Performance: 3.965 ns/day, 6.053 hours/ns, 45.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.561 | 21.561 | 21.561 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047362 | 0.047362 | 0.047362 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16162 | 0.16162 | 0.16162 | 0.0 | 0.74 Other | | 0.02058 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557134 ave 557134 max 557134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557134 Ave neighs/atom = 139.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205941189904, Press = 1.16184891661085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 971000 -9053.1722 -9053.1722 -9205.1518 -9205.1518 294.01477 294.01477 93862.264 93862.264 3547.7737 3547.7737 972000 -9058.0051 -9058.0051 -9206.3424 -9206.3424 286.96856 286.96856 93914.019 93914.019 -905.62131 -905.62131 Loop time of 21.7335 on 1 procs for 1000 steps with 4000 atoms Performance: 3.975 ns/day, 6.037 hours/ns, 46.012 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.503 | 21.503 | 21.503 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048571 | 0.048571 | 0.048571 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16104 | 0.16104 | 0.16104 | 0.0 | 0.74 Other | | 0.02043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558210 ave 558210 max 558210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558210 Ave neighs/atom = 139.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204604951146, Press = 1.12032825495972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 972000 -9058.0051 -9058.0051 -9206.3424 -9206.3424 286.96856 286.96856 93914.019 93914.019 -905.62131 -905.62131 973000 -9053.7552 -9053.7552 -9205.158 -9205.158 292.89888 292.89888 93898.08 93898.08 1208.4972 1208.4972 Loop time of 21.741 on 1 procs for 1000 steps with 4000 atoms Performance: 3.974 ns/day, 6.039 hours/ns, 45.996 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.513 | 21.513 | 21.513 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046444 | 0.046444 | 0.046444 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.74 Other | | 0.02058 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557562 ave 557562 max 557562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557562 Ave neighs/atom = 139.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202097158483, Press = 1.1532170531148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 973000 -9053.7552 -9053.7552 -9205.158 -9205.158 292.89888 292.89888 93898.08 93898.08 1208.4972 1208.4972 974000 -9059.2326 -9059.2326 -9208.1795 -9208.1795 288.14782 288.14782 93923.177 93923.177 262.64222 262.64222 Loop time of 21.6294 on 1 procs for 1000 steps with 4000 atoms Performance: 3.995 ns/day, 6.008 hours/ns, 46.233 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.385 | 21.385 | 21.385 | 0.0 | 98.87 Neigh | 0.016883 | 0.016883 | 0.016883 | 0.0 | 0.08 Comm | 0.047001 | 0.047001 | 0.047001 | 0.0 | 0.22 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.16023 | 0.16023 | 0.16023 | 0.0 | 0.74 Other | | 0.02018 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557686 ave 557686 max 557686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557686 Ave neighs/atom = 139.422 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202021283287, Press = 1.13795164885332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 974000 -9059.2326 -9059.2326 -9208.1795 -9208.1795 288.14782 288.14782 93923.177 93923.177 262.64222 262.64222 975000 -9053.0273 -9053.0273 -9207.1751 -9207.1751 298.20929 298.20929 93990.5 93990.5 -3054.632 -3054.632 Loop time of 21.427 on 1 procs for 1000 steps with 4000 atoms Performance: 4.032 ns/day, 5.952 hours/ns, 46.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.2 | 21.2 | 21.2 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046277 | 0.046277 | 0.046277 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15983 | 0.15983 | 0.15983 | 0.0 | 0.75 Other | | 0.02041 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557412 ave 557412 max 557412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557412 Ave neighs/atom = 139.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.201156589424, Press = 1.12701250907081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 975000 -9053.0273 -9053.0273 -9207.1751 -9207.1751 298.20929 298.20929 93990.5 93990.5 -3054.632 -3054.632 976000 -9053.0277 -9053.0277 -9205.1019 -9205.1019 294.19774 294.19774 93905.083 93905.083 -751.65679 -751.65679 Loop time of 21.7796 on 1 procs for 1000 steps with 4000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.914 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.551 | 21.551 | 21.551 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046828 | 0.046828 | 0.046828 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16132 | 0.16132 | 0.16132 | 0.0 | 0.74 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557122 ave 557122 max 557122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557122 Ave neighs/atom = 139.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.201291259045, Press = 1.14673520308146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 976000 -9053.0277 -9053.0277 -9205.1019 -9205.1019 294.19774 294.19774 93905.083 93905.083 -751.65679 -751.65679 977000 -9053.6872 -9053.6872 -9205.8449 -9205.8449 294.35931 294.35931 93929.326 93929.326 -1036.6183 -1036.6183 Loop time of 21.5055 on 1 procs for 1000 steps with 4000 atoms Performance: 4.018 ns/day, 5.974 hours/ns, 46.500 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.277 | 21.277 | 21.277 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046987 | 0.046987 | 0.046987 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16069 | 0.16069 | 0.16069 | 0.0 | 0.75 Other | | 0.02039 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557528 ave 557528 max 557528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557528 Ave neighs/atom = 139.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.20295229641, Press = 1.12868853013112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 977000 -9053.6872 -9053.6872 -9205.8449 -9205.8449 294.35931 294.35931 93929.326 93929.326 -1036.6183 -1036.6183 978000 -9055.9034 -9055.9034 -9207.0895 -9207.0895 292.47979 292.47979 93854.765 93854.765 931.54659 931.54659 Loop time of 21.674 on 1 procs for 1000 steps with 4000 atoms Performance: 3.986 ns/day, 6.021 hours/ns, 46.138 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.446 | 21.446 | 21.446 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046837 | 0.046837 | 0.046837 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1604 | 0.1604 | 0.1604 | 0.0 | 0.74 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557474 ave 557474 max 557474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557474 Ave neighs/atom = 139.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203955915571, Press = 1.12117239848875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 978000 -9055.9034 -9055.9034 -9207.0895 -9207.0895 292.47979 292.47979 93854.765 93854.765 931.54659 931.54659 979000 -9053.1369 -9053.1369 -9206.3163 -9206.3163 296.33588 296.33588 93913.757 93913.757 -607.46983 -607.46983 Loop time of 21.6914 on 1 procs for 1000 steps with 4000 atoms Performance: 3.983 ns/day, 6.025 hours/ns, 46.101 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.461 | 21.461 | 21.461 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047049 | 0.047049 | 0.047049 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16268 | 0.16268 | 0.16268 | 0.0 | 0.75 Other | | 0.02057 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557914 ave 557914 max 557914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557914 Ave neighs/atom = 139.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204133690265, Press = 1.12373416429126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 979000 -9053.1369 -9053.1369 -9206.3163 -9206.3163 296.33588 296.33588 93913.757 93913.757 -607.46983 -607.46983 980000 -9055.762 -9055.762 -9206.5955 -9206.5955 291.79763 291.79763 93925.275 93925.275 1434.9732 1434.9732 Loop time of 21.504 on 1 procs for 1000 steps with 4000 atoms Performance: 4.018 ns/day, 5.973 hours/ns, 46.503 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.276 | 21.276 | 21.276 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046852 | 0.046852 | 0.046852 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16063 | 0.16063 | 0.16063 | 0.0 | 0.75 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557592 ave 557592 max 557592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557592 Ave neighs/atom = 139.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202177277397, Press = 1.12695739544745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 980000 -9055.762 -9055.762 -9206.5955 -9206.5955 291.79763 291.79763 93925.275 93925.275 1434.9732 1434.9732 981000 -9049.853 -9049.853 -9206.8513 -9206.8513 303.72396 303.72396 93933.547 93933.547 236.79033 236.79033 Loop time of 21.5017 on 1 procs for 1000 steps with 4000 atoms Performance: 4.018 ns/day, 5.973 hours/ns, 46.508 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.274 | 21.274 | 21.274 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046658 | 0.046658 | 0.046658 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16044 | 0.16044 | 0.16044 | 0.0 | 0.75 Other | | 0.02046 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557172 ave 557172 max 557172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557172 Ave neighs/atom = 139.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203771984193, Press = 1.12376883533095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 981000 -9049.853 -9049.853 -9206.8513 -9206.8513 303.72396 303.72396 93933.547 93933.547 236.79033 236.79033 982000 -9058.7715 -9058.7715 -9208.0222 -9208.0222 288.73556 288.73556 93975.972 93975.972 -6136.8599 -6136.8599 Loop time of 21.6989 on 1 procs for 1000 steps with 4000 atoms Performance: 3.982 ns/day, 6.027 hours/ns, 46.085 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.469 | 21.469 | 21.469 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047224 | 0.047224 | 0.047224 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16163 | 0.16163 | 0.16163 | 0.0 | 0.74 Other | | 0.0206 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557360 ave 557360 max 557360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557360 Ave neighs/atom = 139.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204459831665, Press = 1.09206508566992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 982000 -9058.7715 -9058.7715 -9208.0222 -9208.0222 288.73556 288.73556 93975.972 93975.972 -6136.8599 -6136.8599 983000 -9052.2047 -9052.2047 -9205.4378 -9205.4378 296.43986 296.43986 93849.635 93849.635 2983.9213 2983.9213 Loop time of 21.68 on 1 procs for 1000 steps with 4000 atoms Performance: 3.985 ns/day, 6.022 hours/ns, 46.125 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.453 | 21.453 | 21.453 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046661 | 0.046661 | 0.046661 | 0.0 | 0.22 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.16016 | 0.16016 | 0.16016 | 0.0 | 0.74 Other | | 0.02046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557260 ave 557260 max 557260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557260 Ave neighs/atom = 139.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204671175426, Press = 1.13716478592417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 983000 -9052.2047 -9052.2047 -9205.4378 -9205.4378 296.43986 296.43986 93849.635 93849.635 2983.9213 2983.9213 984000 -9056.126 -9056.126 -9208.0607 -9208.0607 293.92802 293.92802 93943.339 93943.339 -704.75811 -704.75811 Loop time of 21.8069 on 1 procs for 1000 steps with 4000 atoms Performance: 3.962 ns/day, 6.057 hours/ns, 45.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.58 | 21.58 | 21.58 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046776 | 0.046776 | 0.046776 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16024 | 0.16024 | 0.16024 | 0.0 | 0.73 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557986 ave 557986 max 557986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557986 Ave neighs/atom = 139.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204588226347, Press = 1.13552105908804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 984000 -9056.126 -9056.126 -9208.0607 -9208.0607 293.92802 293.92802 93943.339 93943.339 -704.75811 -704.75811 985000 -9054.6416 -9054.6416 -9203.6429 -9203.6429 288.25311 288.25311 94003.555 94003.555 -2114.2559 -2114.2559 Loop time of 21.5778 on 1 procs for 1000 steps with 4000 atoms Performance: 4.004 ns/day, 5.994 hours/ns, 46.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.351 | 21.351 | 21.351 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046487 | 0.046487 | 0.046487 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16003 | 0.16003 | 0.16003 | 0.0 | 0.74 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557058 ave 557058 max 557058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557058 Ave neighs/atom = 139.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.206269984275, Press = 1.08806937103289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 985000 -9054.6416 -9054.6416 -9203.6429 -9203.6429 288.25311 288.25311 94003.555 94003.555 -2114.2559 -2114.2559 986000 -9057.0744 -9057.0744 -9208.2962 -9208.2962 292.54869 292.54869 93897.86 93897.86 -1081.1317 -1081.1317 Loop time of 21.6694 on 1 procs for 1000 steps with 4000 atoms Performance: 3.987 ns/day, 6.019 hours/ns, 46.148 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.442 | 21.442 | 21.442 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046768 | 0.046768 | 0.046768 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16033 | 0.16033 | 0.16033 | 0.0 | 0.74 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556952 ave 556952 max 556952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556952 Ave neighs/atom = 139.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205877828377, Press = 1.09479746191684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 986000 -9057.0744 -9057.0744 -9208.2962 -9208.2962 292.54869 292.54869 93897.86 93897.86 -1081.1317 -1081.1317 987000 -9053.4095 -9053.4095 -9206.1961 -9206.1961 295.57595 295.57595 93978.874 93978.874 -1840.803 -1840.803 Loop time of 21.7297 on 1 procs for 1000 steps with 4000 atoms Performance: 3.976 ns/day, 6.036 hours/ns, 46.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.501 | 21.501 | 21.501 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046897 | 0.046897 | 0.046897 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16134 | 0.16134 | 0.16134 | 0.0 | 0.74 Other | | 0.02052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557620 ave 557620 max 557620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557620 Ave neighs/atom = 139.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204932433553, Press = 1.09934787361196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 987000 -9053.4095 -9053.4095 -9206.1961 -9206.1961 295.57595 295.57595 93978.874 93978.874 -1840.803 -1840.803 988000 -9057.7403 -9057.7403 -9204.9018 -9204.9018 284.69395 284.69395 93939.33 93939.33 -1066.2293 -1066.2293 Loop time of 21.7553 on 1 procs for 1000 steps with 4000 atoms Performance: 3.971 ns/day, 6.043 hours/ns, 45.966 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.509 | 21.509 | 21.509 | 0.0 | 98.87 Neigh | 0.01807 | 0.01807 | 0.01807 | 0.0 | 0.08 Comm | 0.047173 | 0.047173 | 0.047173 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16059 | 0.16059 | 0.16059 | 0.0 | 0.74 Other | | 0.02043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557900 ave 557900 max 557900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557900 Ave neighs/atom = 139.475 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203584477483, Press = 1.10030558527676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 988000 -9057.7403 -9057.7403 -9204.9018 -9204.9018 284.69395 284.69395 93939.33 93939.33 -1066.2293 -1066.2293 989000 -9055.879 -9055.879 -9206.6889 -9206.6889 291.75188 291.75188 93875.918 93875.918 2599.3799 2599.3799 Loop time of 21.6652 on 1 procs for 1000 steps with 4000 atoms Performance: 3.988 ns/day, 6.018 hours/ns, 46.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.437 | 21.437 | 21.437 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046936 | 0.046936 | 0.046936 | 0.0 | 0.22 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.161 | 0.161 | 0.161 | 0.0 | 0.74 Other | | 0.02057 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557326 ave 557326 max 557326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557326 Ave neighs/atom = 139.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203921795161, Press = 1.12158005347866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 989000 -9055.879 -9055.879 -9206.6889 -9206.6889 291.75188 291.75188 93875.918 93875.918 2599.3799 2599.3799 990000 -9055.8002 -9055.8002 -9207.6246 -9207.6246 293.71445 293.71445 93826.476 93826.476 4655.9122 4655.9122 Loop time of 21.7516 on 1 procs for 1000 steps with 4000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.974 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.523 | 21.523 | 21.523 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047091 | 0.047091 | 0.047091 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16097 | 0.16097 | 0.16097 | 0.0 | 0.74 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557784 ave 557784 max 557784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557784 Ave neighs/atom = 139.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204517963319, Press = 1.10355904712659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 990000 -9055.8002 -9055.8002 -9207.6246 -9207.6246 293.71445 293.71445 93826.476 93826.476 4655.9122 4655.9122 991000 -9056.194 -9056.194 -9206.0762 -9206.0762 289.95714 289.95714 93930.821 93930.821 -626.45957 -626.45957 Loop time of 21.9209 on 1 procs for 1000 steps with 4000 atoms Performance: 3.941 ns/day, 6.089 hours/ns, 45.619 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.691 | 21.691 | 21.691 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047147 | 0.047147 | 0.047147 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16176 | 0.16176 | 0.16176 | 0.0 | 0.74 Other | | 0.02059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558042 ave 558042 max 558042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558042 Ave neighs/atom = 139.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.206114855412, Press = 1.12690612606581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 991000 -9056.194 -9056.194 -9206.0762 -9206.0762 289.95714 289.95714 93930.821 93930.821 -626.45957 -626.45957 992000 -9051.756 -9051.756 -9205.0134 -9205.0134 296.48677 296.48677 93988.881 93988.881 -910.66267 -910.66267 Loop time of 21.6933 on 1 procs for 1000 steps with 4000 atoms Performance: 3.983 ns/day, 6.026 hours/ns, 46.097 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.464 | 21.464 | 21.464 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047064 | 0.047064 | 0.047064 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16139 | 0.16139 | 0.16139 | 0.0 | 0.74 Other | | 0.02053 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557414 ave 557414 max 557414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557414 Ave neighs/atom = 139.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.206452482943, Press = 1.10671078902502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 992000 -9051.756 -9051.756 -9205.0134 -9205.0134 296.48677 296.48677 93988.881 93988.881 -910.66267 -910.66267 993000 -9054.6767 -9054.6767 -9207.0128 -9207.0128 294.70448 294.70448 93872.476 93872.476 -759.51566 -759.51566 Loop time of 21.8805 on 1 procs for 1000 steps with 4000 atoms Performance: 3.949 ns/day, 6.078 hours/ns, 45.703 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.65 | 21.65 | 21.65 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047527 | 0.047527 | 0.047527 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16249 | 0.16249 | 0.16249 | 0.0 | 0.74 Other | | 0.02073 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556896 ave 556896 max 556896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556896 Ave neighs/atom = 139.224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205484072887, Press = 1.10201074737388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 993000 -9054.6767 -9054.6767 -9207.0128 -9207.0128 294.70448 294.70448 93872.476 93872.476 -759.51566 -759.51566 994000 -9057.3191 -9057.3191 -9204.5063 -9204.5063 284.74374 284.74374 93882.481 93882.481 -845.83673 -845.83673 Loop time of 21.8951 on 1 procs for 1000 steps with 4000 atoms Performance: 3.946 ns/day, 6.082 hours/ns, 45.672 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.666 | 21.666 | 21.666 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047103 | 0.047103 | 0.047103 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16138 | 0.16138 | 0.16138 | 0.0 | 0.74 Other | | 0.02051 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557720 ave 557720 max 557720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557720 Ave neighs/atom = 139.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203307044925, Press = 1.1008470851953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 994000 -9057.3191 -9057.3191 -9204.5063 -9204.5063 284.74374 284.74374 93882.481 93882.481 -845.83673 -845.83673 995000 -9058.6224 -9058.6224 -9210.505 -9210.505 293.82716 293.82716 93920.588 93920.588 -60.080773 -60.080773 Loop time of 21.6188 on 1 procs for 1000 steps with 4000 atoms Performance: 3.997 ns/day, 6.005 hours/ns, 46.256 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.39 | 21.39 | 21.39 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046849 | 0.046849 | 0.046849 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16145 | 0.16145 | 0.16145 | 0.0 | 0.75 Other | | 0.02039 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557526 ave 557526 max 557526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557526 Ave neighs/atom = 139.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203350911172, Press = 1.07800129156006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 995000 -9058.6224 -9058.6224 -9210.505 -9210.505 293.82716 293.82716 93920.588 93920.588 -60.080773 -60.080773 996000 -9052.0086 -9052.0086 -9204.8216 -9204.8216 295.62711 295.62711 93867.068 93867.068 891.3557 891.3557 Loop time of 21.8526 on 1 procs for 1000 steps with 4000 atoms Performance: 3.954 ns/day, 6.070 hours/ns, 45.761 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.624 | 21.624 | 21.624 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046941 | 0.046941 | 0.046941 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16134 | 0.16134 | 0.16134 | 0.0 | 0.74 Other | | 0.0204 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557530 ave 557530 max 557530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557530 Ave neighs/atom = 139.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204716658189, Press = 1.08310199805256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 996000 -9052.0086 -9052.0086 -9204.8216 -9204.8216 295.62711 295.62711 93867.068 93867.068 891.3557 891.3557 997000 -9057.9123 -9057.9123 -9209.6525 -9209.6525 293.55178 293.55178 93936.942 93936.942 -1803.2649 -1803.2649 Loop time of 21.8401 on 1 procs for 1000 steps with 4000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.593 | 21.593 | 21.593 | 0.0 | 98.87 Neigh | 0.017556 | 0.017556 | 0.017556 | 0.0 | 0.08 Comm | 0.047312 | 0.047312 | 0.047312 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16174 | 0.16174 | 0.16174 | 0.0 | 0.74 Other | | 0.02077 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557642 ave 557642 max 557642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557642 Ave neighs/atom = 139.411 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205771692433, Press = 1.07925119759654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 997000 -9057.9123 -9057.9123 -9209.6525 -9209.6525 293.55178 293.55178 93936.942 93936.942 -1803.2649 -1803.2649 998000 -9057.7505 -9057.7505 -9207.9443 -9207.9443 290.56006 290.56006 93934.925 93934.925 -1953.5097 -1953.5097 Loop time of 21.8085 on 1 procs for 1000 steps with 4000 atoms Performance: 3.962 ns/day, 6.058 hours/ns, 45.854 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.56 | 21.56 | 21.56 | 0.0 | 98.86 Neigh | 0.019175 | 0.019175 | 0.019175 | 0.0 | 0.09 Comm | 0.047272 | 0.047272 | 0.047272 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1614 | 0.1614 | 0.1614 | 0.0 | 0.74 Other | | 0.02059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557530 ave 557530 max 557530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557530 Ave neighs/atom = 139.382 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.206675257894, Press = 1.11817176341509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 998000 -9057.7505 -9057.7505 -9207.9443 -9207.9443 290.56006 290.56006 93934.925 93934.925 -1953.5097 -1953.5097 999000 -9057.5418 -9057.5418 -9207.1018 -9207.1018 289.33405 289.33405 93880.088 93880.088 402.39284 402.39284 Loop time of 21.7201 on 1 procs for 1000 steps with 4000 atoms Performance: 3.978 ns/day, 6.033 hours/ns, 46.040 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.493 | 21.493 | 21.493 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046614 | 0.046614 | 0.046614 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16042 | 0.16042 | 0.16042 | 0.0 | 0.74 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557512 ave 557512 max 557512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557512 Ave neighs/atom = 139.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.206363398737, Press = 1.08469264505168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 999000 -9057.5418 -9057.5418 -9207.1018 -9207.1018 289.33405 289.33405 93880.088 93880.088 402.39284 402.39284 1000000 -9053.9234 -9053.9234 -9205.5056 -9205.5056 293.24619 293.24619 93862.304 93862.304 1314.0404 1314.0404 Loop time of 21.6648 on 1 procs for 1000 steps with 4000 atoms Performance: 3.988 ns/day, 6.018 hours/ns, 46.158 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.435 | 21.435 | 21.435 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047105 | 0.047105 | 0.047105 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16215 | 0.16215 | 0.16215 | 0.0 | 0.75 Other | | 0.02063 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557730 ave 557730 max 557730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557730 Ave neighs/atom = 139.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.206187846917, Press = 1.08029767975648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000000 -9053.9234 -9053.9234 -9205.5056 -9205.5056 293.24619 293.24619 93862.304 93862.304 1314.0404 1314.0404 1001000 -9057.5508 -9057.5508 -9208.7031 -9208.7031 292.41427 292.41427 93892.364 93892.364 -873.16466 -873.16466 Loop time of 21.6346 on 1 procs for 1000 steps with 4000 atoms Performance: 3.994 ns/day, 6.010 hours/ns, 46.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.406 | 21.406 | 21.406 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047014 | 0.047014 | 0.047014 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16079 | 0.16079 | 0.16079 | 0.0 | 0.74 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557798 ave 557798 max 557798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557798 Ave neighs/atom = 139.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204780831088, Press = 1.06443397263057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1001000 -9057.5508 -9057.5508 -9208.7031 -9208.7031 292.41427 292.41427 93892.364 93892.364 -873.16466 -873.16466 1002000 -9053.9619 -9053.9619 -9206.6624 -9206.6624 295.40952 295.40952 93908.927 93908.927 -1637.2679 -1637.2679 Loop time of 21.8681 on 1 procs for 1000 steps with 4000 atoms Performance: 3.951 ns/day, 6.074 hours/ns, 45.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.639 | 21.639 | 21.639 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04771 | 0.04771 | 0.04771 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16122 | 0.16122 | 0.16122 | 0.0 | 0.74 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557886 ave 557886 max 557886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557886 Ave neighs/atom = 139.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204951497618, Press = 1.06927767360945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1002000 -9053.9619 -9053.9619 -9206.6624 -9206.6624 295.40952 295.40952 93908.927 93908.927 -1637.2679 -1637.2679 1003000 -9055.126 -9055.126 -9207.3866 -9207.3866 294.55846 294.55846 93994.411 93994.411 -1858.2862 -1858.2862 Loop time of 21.6028 on 1 procs for 1000 steps with 4000 atoms Performance: 3.999 ns/day, 6.001 hours/ns, 46.290 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.357 | 21.357 | 21.357 | 0.0 | 98.86 Neigh | 0.018549 | 0.018549 | 0.018549 | 0.0 | 0.09 Comm | 0.046827 | 0.046827 | 0.046827 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16006 | 0.16006 | 0.16006 | 0.0 | 0.74 Other | | 0.02014 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557076 ave 557076 max 557076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557076 Ave neighs/atom = 139.269 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.20737722019, Press = 1.08752295605155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1003000 -9055.126 -9055.126 -9207.3866 -9207.3866 294.55846 294.55846 93994.411 93994.411 -1858.2862 -1858.2862 1004000 -9056.7771 -9056.7771 -9210.3485 -9210.3485 297.09414 297.09414 93985.55 93985.55 1712.2349 1712.2349 Loop time of 21.9193 on 1 procs for 1000 steps with 4000 atoms Performance: 3.942 ns/day, 6.089 hours/ns, 45.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.689 | 21.689 | 21.689 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047158 | 0.047158 | 0.047158 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16211 | 0.16211 | 0.16211 | 0.0 | 0.74 Other | | 0.02063 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556990 ave 556990 max 556990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556990 Ave neighs/atom = 139.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207783822902, Press = 1.08148735836036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1004000 -9056.7771 -9056.7771 -9210.3485 -9210.3485 297.09414 297.09414 93985.55 93985.55 1712.2349 1712.2349 1005000 -9054.0521 -9054.0521 -9210.1211 -9210.1211 301.92597 301.92597 93890.973 93890.973 994.00321 994.00321 Loop time of 21.7904 on 1 procs for 1000 steps with 4000 atoms Performance: 3.965 ns/day, 6.053 hours/ns, 45.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.561 | 21.561 | 21.561 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047017 | 0.047017 | 0.047017 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16188 | 0.16188 | 0.16188 | 0.0 | 0.74 Other | | 0.02073 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556886 ave 556886 max 556886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556886 Ave neighs/atom = 139.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207795593498, Press = 1.0817181695001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1005000 -9054.0521 -9054.0521 -9210.1211 -9210.1211 301.92597 301.92597 93890.973 93890.973 994.00321 994.00321 1006000 -9056.3499 -9056.3499 -9206.7994 -9206.7994 291.05475 291.05475 93962.616 93962.616 1350.6458 1350.6458 Loop time of 21.4687 on 1 procs for 1000 steps with 4000 atoms Performance: 4.024 ns/day, 5.964 hours/ns, 46.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.241 | 21.241 | 21.241 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046898 | 0.046898 | 0.046898 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15991 | 0.15991 | 0.15991 | 0.0 | 0.74 Other | | 0.02051 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557658 ave 557658 max 557658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557658 Ave neighs/atom = 139.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.209764801544, Press = 1.05492200167306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1006000 -9056.3499 -9056.3499 -9206.7994 -9206.7994 291.05475 291.05475 93962.616 93962.616 1350.6458 1350.6458 1007000 -9062.4335 -9062.4335 -9211.2589 -9211.2589 287.91293 287.91293 93927.673 93927.673 -374.36777 -374.36777 Loop time of 21.9199 on 1 procs for 1000 steps with 4000 atoms Performance: 3.942 ns/day, 6.089 hours/ns, 45.621 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.69 | 21.69 | 21.69 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04724 | 0.04724 | 0.04724 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16228 | 0.16228 | 0.16228 | 0.0 | 0.74 Other | | 0.02055 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557206 ave 557206 max 557206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557206 Ave neighs/atom = 139.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208308995688, Press = 1.07769944587725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1007000 -9062.4335 -9062.4335 -9211.2589 -9211.2589 287.91293 287.91293 93927.673 93927.673 -374.36777 -374.36777 1008000 -9056.6943 -9056.6943 -9209.2548 -9209.2548 295.13869 295.13869 93980.615 93980.615 -1245.9447 -1245.9447 Loop time of 21.7889 on 1 procs for 1000 steps with 4000 atoms Performance: 3.965 ns/day, 6.052 hours/ns, 45.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.523 | 21.523 | 21.523 | 0.0 | 98.78 Neigh | 0.037501 | 0.037501 | 0.037501 | 0.0 | 0.17 Comm | 0.047215 | 0.047215 | 0.047215 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16119 | 0.16119 | 0.16119 | 0.0 | 0.74 Other | | 0.02029 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557350 ave 557350 max 557350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557350 Ave neighs/atom = 139.338 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208432275564, Press = 1.07971392367277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1008000 -9056.6943 -9056.6943 -9209.2548 -9209.2548 295.13869 295.13869 93980.615 93980.615 -1245.9447 -1245.9447 1009000 -9056.0107 -9056.0107 -9208.4639 -9208.4639 294.93116 294.93116 93860.847 93860.847 1177.8968 1177.8968 Loop time of 21.7302 on 1 procs for 1000 steps with 4000 atoms Performance: 3.976 ns/day, 6.036 hours/ns, 46.019 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.485 | 21.485 | 21.485 | 0.0 | 98.87 Neigh | 0.016767 | 0.016767 | 0.016767 | 0.0 | 0.08 Comm | 0.046926 | 0.046926 | 0.046926 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16115 | 0.16115 | 0.16115 | 0.0 | 0.74 Other | | 0.02053 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557574 ave 557574 max 557574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557574 Ave neighs/atom = 139.393 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208693144086, Press = 1.09059789768178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1009000 -9056.0107 -9056.0107 -9208.4639 -9208.4639 294.93116 294.93116 93860.847 93860.847 1177.8968 1177.8968 1010000 -9061.5793 -9061.5793 -9210.8375 -9210.8375 288.75012 288.75012 93956.818 93956.818 616.73181 616.73181 Loop time of 21.7702 on 1 procs for 1000 steps with 4000 atoms Performance: 3.969 ns/day, 6.047 hours/ns, 45.934 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.541 | 21.541 | 21.541 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047393 | 0.047393 | 0.047393 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16173 | 0.16173 | 0.16173 | 0.0 | 0.74 Other | | 0.02057 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557766 ave 557766 max 557766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557766 Ave neighs/atom = 139.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207676103882, Press = 1.06942828368635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1010000 -9061.5793 -9061.5793 -9210.8375 -9210.8375 288.75012 288.75012 93956.818 93956.818 616.73181 616.73181 1011000 -9057.2323 -9057.2323 -9210.9644 -9210.9644 297.40507 297.40507 93958.179 93958.179 -123.8756 -123.8756 Loop time of 21.5815 on 1 procs for 1000 steps with 4000 atoms Performance: 4.003 ns/day, 5.995 hours/ns, 46.336 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.354 | 21.354 | 21.354 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046635 | 0.046635 | 0.046635 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16023 | 0.16023 | 0.16023 | 0.0 | 0.74 Other | | 0.02045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556968 ave 556968 max 556968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556968 Ave neighs/atom = 139.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207780222669, Press = 1.07000604500172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1011000 -9057.2323 -9057.2323 -9210.9644 -9210.9644 297.40507 297.40507 93958.179 93958.179 -123.8756 -123.8756 1012000 -9055.7218 -9055.7218 -9207.9511 -9207.9511 294.49779 294.49779 93910.183 93910.183 -305.51811 -305.51811 Loop time of 21.7673 on 1 procs for 1000 steps with 4000 atoms Performance: 3.969 ns/day, 6.046 hours/ns, 45.940 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.538 | 21.538 | 21.538 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047013 | 0.047013 | 0.047013 | 0.0 | 0.22 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.16148 | 0.16148 | 0.16148 | 0.0 | 0.74 Other | | 0.02064 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557480 ave 557480 max 557480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557480 Ave neighs/atom = 139.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207099604665, Press = 1.07573530966014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1012000 -9055.7218 -9055.7218 -9207.9511 -9207.9511 294.49779 294.49779 93910.183 93910.183 -305.51811 -305.51811 1013000 -9061.037 -9061.037 -9211.8672 -9211.8672 291.7913 291.7913 93910.519 93910.519 611.48301 611.48301 Loop time of 21.7008 on 1 procs for 1000 steps with 4000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.081 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.472 | 21.472 | 21.472 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046803 | 0.046803 | 0.046803 | 0.0 | 0.22 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.16176 | 0.16176 | 0.16176 | 0.0 | 0.75 Other | | 0.02059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557378 ave 557378 max 557378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557378 Ave neighs/atom = 139.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.20716552466, Press = 1.0568611277288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1013000 -9061.037 -9061.037 -9211.8672 -9211.8672 291.7913 291.7913 93910.519 93910.519 611.48301 611.48301 1014000 -9056.9906 -9056.9906 -9206.7958 -9206.7958 289.80839 289.80839 93955.372 93955.372 -1652.783 -1652.783 Loop time of 21.6857 on 1 procs for 1000 steps with 4000 atoms Performance: 3.984 ns/day, 6.024 hours/ns, 46.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.457 | 21.457 | 21.457 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047303 | 0.047303 | 0.047303 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16094 | 0.16094 | 0.16094 | 0.0 | 0.74 Other | | 0.02048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557776 ave 557776 max 557776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557776 Ave neighs/atom = 139.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208683002405, Press = 1.08238378920547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1014000 -9056.9906 -9056.9906 -9206.7958 -9206.7958 289.80839 289.80839 93955.372 93955.372 -1652.783 -1652.783 1015000 -9058.2354 -9058.2354 -9209.2341 -9209.2341 292.11726 292.11726 93904.041 93904.041 -876.17506 -876.17506 Loop time of 21.7004 on 1 procs for 1000 steps with 4000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.471 | 21.471 | 21.471 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04684 | 0.04684 | 0.04684 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16146 | 0.16146 | 0.16146 | 0.0 | 0.74 Other | | 0.02076 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557372 ave 557372 max 557372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557372 Ave neighs/atom = 139.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208322172922, Press = 1.05924597048837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1015000 -9058.2354 -9058.2354 -9209.2341 -9209.2341 292.11726 292.11726 93904.041 93904.041 -876.17506 -876.17506 1016000 -9063.7941 -9063.7941 -9210.6899 -9210.6899 284.17987 284.17987 93887.32 93887.32 241.63393 241.63393 Loop time of 21.7019 on 1 procs for 1000 steps with 4000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.079 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.475 | 21.475 | 21.475 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046651 | 0.046651 | 0.046651 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15998 | 0.15998 | 0.15998 | 0.0 | 0.74 Other | | 0.02043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557614 ave 557614 max 557614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557614 Ave neighs/atom = 139.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207618816074, Press = 1.06481507932348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1016000 -9063.7941 -9063.7941 -9210.6899 -9210.6899 284.17987 284.17987 93887.32 93887.32 241.63393 241.63393 1017000 -9055.4795 -9055.4795 -9209.9375 -9209.9375 298.8095 298.8095 93909.977 93909.977 -599.53959 -599.53959 Loop time of 21.7664 on 1 procs for 1000 steps with 4000 atoms Performance: 3.969 ns/day, 6.046 hours/ns, 45.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.538 | 21.538 | 21.538 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046962 | 0.046962 | 0.046962 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.74 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557732 ave 557732 max 557732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557732 Ave neighs/atom = 139.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.206708085529, Press = 1.06888141135947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1017000 -9055.4795 -9055.4795 -9209.9375 -9209.9375 298.8095 298.8095 93909.977 93909.977 -599.53959 -599.53959 1018000 -9055.8827 -9055.8827 -9209.6512 -9209.6512 297.47567 297.47567 93979.903 93979.903 -1626.3147 -1626.3147 Loop time of 21.8278 on 1 procs for 1000 steps with 4000 atoms Performance: 3.958 ns/day, 6.063 hours/ns, 45.813 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.599 | 21.599 | 21.599 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046734 | 0.046734 | 0.046734 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16167 | 0.16167 | 0.16167 | 0.0 | 0.74 Other | | 0.02048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557388 ave 557388 max 557388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557388 Ave neighs/atom = 139.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205961049822, Press = 1.07809409840879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1018000 -9055.8827 -9055.8827 -9209.6512 -9209.6512 297.47567 297.47567 93979.903 93979.903 -1626.3147 -1626.3147 1019000 -9056.4383 -9056.4383 -9210.7078 -9210.7078 298.44482 298.44482 93907.216 93907.216 940.31134 940.31134 Loop time of 21.8179 on 1 procs for 1000 steps with 4000 atoms Performance: 3.960 ns/day, 6.061 hours/ns, 45.834 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.588 | 21.588 | 21.588 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047215 | 0.047215 | 0.047215 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16255 | 0.16255 | 0.16255 | 0.0 | 0.75 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557418 ave 557418 max 557418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557418 Ave neighs/atom = 139.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205342615396, Press = 1.04527900470548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1019000 -9056.4383 -9056.4383 -9210.7078 -9210.7078 298.44482 298.44482 93907.216 93907.216 940.31134 940.31134 1020000 -9058.763 -9058.763 -9207.3488 -9207.3488 287.44929 287.44929 93963.88 93963.88 -595.48309 -595.48309 Loop time of 21.7457 on 1 procs for 1000 steps with 4000 atoms Performance: 3.973 ns/day, 6.040 hours/ns, 45.986 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.501 | 21.501 | 21.501 | 0.0 | 98.87 Neigh | 0.016966 | 0.016966 | 0.016966 | 0.0 | 0.08 Comm | 0.047103 | 0.047103 | 0.047103 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16051 | 0.16051 | 0.16051 | 0.0 | 0.74 Other | | 0.0205 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557310 ave 557310 max 557310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557310 Ave neighs/atom = 139.327 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205397701809, Press = 1.06850126514094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1020000 -9058.763 -9058.763 -9207.3488 -9207.3488 287.44929 287.44929 93963.88 93963.88 -595.48309 -595.48309 1021000 -9056.4868 -9056.4868 -9209.3174 -9209.3174 295.66116 295.66116 93988.816 93988.816 -2661.8678 -2661.8678 Loop time of 21.8563 on 1 procs for 1000 steps with 4000 atoms Performance: 3.953 ns/day, 6.071 hours/ns, 45.753 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.607 | 21.607 | 21.607 | 0.0 | 98.86 Neigh | 0.018668 | 0.018668 | 0.018668 | 0.0 | 0.09 Comm | 0.047484 | 0.047484 | 0.047484 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16176 | 0.16176 | 0.16176 | 0.0 | 0.74 Other | | 0.02083 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557288 ave 557288 max 557288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557288 Ave neighs/atom = 139.322 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205188005713, Press = 1.07244478355322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1021000 -9056.4868 -9056.4868 -9209.3174 -9209.3174 295.66116 295.66116 93988.816 93988.816 -2661.8678 -2661.8678 1022000 -9055.9858 -9055.9858 -9207.2545 -9207.2545 292.63972 292.63972 93916.917 93916.917 2236.9581 2236.9581 Loop time of 21.9208 on 1 procs for 1000 steps with 4000 atoms Performance: 3.941 ns/day, 6.089 hours/ns, 45.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.692 | 21.692 | 21.692 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047269 | 0.047269 | 0.047269 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16138 | 0.16138 | 0.16138 | 0.0 | 0.74 Other | | 0.02059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557134 ave 557134 max 557134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557134 Ave neighs/atom = 139.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.20379985173, Press = 1.05112937133242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1022000 -9055.9858 -9055.9858 -9207.2545 -9207.2545 292.63972 292.63972 93916.917 93916.917 2236.9581 2236.9581 1023000 -9062.5679 -9062.5679 -9209.5343 -9209.5343 284.31643 284.31643 93869.198 93869.198 2790.9706 2790.9706 Loop time of 21.7009 on 1 procs for 1000 steps with 4000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.081 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.473 | 21.473 | 21.473 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046832 | 0.046832 | 0.046832 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16065 | 0.16065 | 0.16065 | 0.0 | 0.74 Other | | 0.02046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557388 ave 557388 max 557388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557388 Ave neighs/atom = 139.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202758497049, Press = 1.08086420498782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1023000 -9062.5679 -9062.5679 -9209.5343 -9209.5343 284.31643 284.31643 93869.198 93869.198 2790.9706 2790.9706 1024000 -9056.2068 -9056.2068 -9209.5281 -9209.5281 296.61029 296.61029 93865.953 93865.953 7.5031646 7.5031646 Loop time of 21.9322 on 1 procs for 1000 steps with 4000 atoms Performance: 3.939 ns/day, 6.092 hours/ns, 45.595 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.703 | 21.703 | 21.703 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046993 | 0.046993 | 0.046993 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16184 | 0.16184 | 0.16184 | 0.0 | 0.74 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557726 ave 557726 max 557726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557726 Ave neighs/atom = 139.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.201570503666, Press = 1.04797562966162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1024000 -9056.2068 -9056.2068 -9209.5281 -9209.5281 296.61029 296.61029 93865.953 93865.953 7.5031646 7.5031646 1025000 -9059.6582 -9059.6582 -9206.3339 -9206.3339 283.75397 283.75397 93983.054 93983.054 -1741.8874 -1741.8874 Loop time of 21.9425 on 1 procs for 1000 steps with 4000 atoms Performance: 3.938 ns/day, 6.095 hours/ns, 45.574 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.711 | 21.711 | 21.711 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047341 | 0.047341 | 0.047341 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16375 | 0.16375 | 0.16375 | 0.0 | 0.75 Other | | 0.02075 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557770 ave 557770 max 557770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557770 Ave neighs/atom = 139.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.201184948375, Press = 1.06834642637145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1025000 -9059.6582 -9059.6582 -9206.3339 -9206.3339 283.75397 283.75397 93983.054 93983.054 -1741.8874 -1741.8874 1026000 -9058.3753 -9058.3753 -9209.2339 -9209.2339 291.84617 291.84617 93923.497 93923.497 1664.8816 1664.8816 Loop time of 21.8452 on 1 procs for 1000 steps with 4000 atoms Performance: 3.955 ns/day, 6.068 hours/ns, 45.777 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.598 | 21.598 | 21.598 | 0.0 | 98.87 Neigh | 0.018471 | 0.018471 | 0.018471 | 0.0 | 0.08 Comm | 0.047349 | 0.047349 | 0.047349 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16138 | 0.16138 | 0.16138 | 0.0 | 0.74 Other | | 0.02045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557166 ave 557166 max 557166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557166 Ave neighs/atom = 139.292 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.19984520618, Press = 1.05348166247743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1026000 -9058.3753 -9058.3753 -9209.2339 -9209.2339 291.84617 291.84617 93923.497 93923.497 1664.8816 1664.8816 1027000 -9057.2596 -9057.2596 -9208.205 -9208.205 292.01414 292.01414 94016.689 94016.689 438.25601 438.25601 Loop time of 21.6404 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.011 hours/ns, 46.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.412 | 21.412 | 21.412 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046768 | 0.046768 | 0.046768 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16082 | 0.16082 | 0.16082 | 0.0 | 0.74 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557360 ave 557360 max 557360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557360 Ave neighs/atom = 139.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.199136674066, Press = 1.05730426846378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1027000 -9057.2596 -9057.2596 -9208.205 -9208.205 292.01414 292.01414 94016.689 94016.689 438.25601 438.25601 1028000 -9058.5015 -9058.5015 -9210.925 -9210.925 294.87365 294.87365 93912.227 93912.227 -1161.2445 -1161.2445 Loop time of 21.6183 on 1 procs for 1000 steps with 4000 atoms Performance: 3.997 ns/day, 6.005 hours/ns, 46.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.387 | 21.387 | 21.387 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047105 | 0.047105 | 0.047105 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16353 | 0.16353 | 0.16353 | 0.0 | 0.76 Other | | 0.02047 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556970 ave 556970 max 556970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556970 Ave neighs/atom = 139.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.199453737521, Press = 1.04411390910877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1028000 -9058.5015 -9058.5015 -9210.925 -9210.925 294.87365 294.87365 93912.227 93912.227 -1161.2445 -1161.2445 1029000 -9055.3127 -9055.3127 -9209.9363 -9209.9363 299.12967 299.12967 93917.085 93917.085 -683.73561 -683.73561 Loop time of 21.5162 on 1 procs for 1000 steps with 4000 atoms Performance: 4.016 ns/day, 5.977 hours/ns, 46.477 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.289 | 21.289 | 21.289 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046977 | 0.046977 | 0.046977 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15997 | 0.15997 | 0.15997 | 0.0 | 0.74 Other | | 0.02026 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557594 ave 557594 max 557594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557594 Ave neighs/atom = 139.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.200221255943, Press = 1.04888078739928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1029000 -9055.3127 -9055.3127 -9209.9363 -9209.9363 299.12967 299.12967 93917.085 93917.085 -683.73561 -683.73561 1030000 -9062.4561 -9062.4561 -9210.3072 -9210.3072 286.02803 286.02803 93962.013 93962.013 -77.360175 -77.360175 Loop time of 21.7671 on 1 procs for 1000 steps with 4000 atoms Performance: 3.969 ns/day, 6.046 hours/ns, 45.941 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.538 | 21.538 | 21.538 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047191 | 0.047191 | 0.047191 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16158 | 0.16158 | 0.16158 | 0.0 | 0.74 Other | | 0.02046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557302 ave 557302 max 557302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557302 Ave neighs/atom = 139.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.199378176707, Press = 1.03861018705937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1030000 -9062.4561 -9062.4561 -9210.3072 -9210.3072 286.02803 286.02803 93962.013 93962.013 -77.360175 -77.360175 1031000 -9055.8683 -9055.8683 -9206.8266 -9206.8266 292.03899 292.03899 94015.811 94015.811 542.73758 542.73758 Loop time of 21.7057 on 1 procs for 1000 steps with 4000 atoms Performance: 3.981 ns/day, 6.029 hours/ns, 46.071 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.477 | 21.477 | 21.477 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047027 | 0.047027 | 0.047027 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16082 | 0.16082 | 0.16082 | 0.0 | 0.74 Other | | 0.02073 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557220 ave 557220 max 557220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557220 Ave neighs/atom = 139.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.197542659943, Press = 1.04949976973371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1031000 -9055.8683 -9055.8683 -9206.8266 -9206.8266 292.03899 292.03899 94015.811 94015.811 542.73758 542.73758 1032000 -9064.292 -9064.292 -9216.3784 -9216.3784 294.22151 294.22151 93906.087 93906.087 233.35305 233.35305 Loop time of 21.8261 on 1 procs for 1000 steps with 4000 atoms Performance: 3.959 ns/day, 6.063 hours/ns, 45.817 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.597 | 21.597 | 21.597 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047094 | 0.047094 | 0.047094 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16112 | 0.16112 | 0.16112 | 0.0 | 0.74 Other | | 0.02057 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556950 ave 556950 max 556950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556950 Ave neighs/atom = 139.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.197061175864, Press = 1.04232805156396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1032000 -9064.292 -9064.292 -9216.3784 -9216.3784 294.22151 294.22151 93906.087 93906.087 233.35305 233.35305 1033000 -9056.0101 -9056.0101 -9207.8725 -9207.8725 293.7882 293.7882 94034.245 94034.245 -3770.2517 -3770.2517 Loop time of 21.7622 on 1 procs for 1000 steps with 4000 atoms Performance: 3.970 ns/day, 6.045 hours/ns, 45.951 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.534 | 21.534 | 21.534 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04693 | 0.04693 | 0.04693 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16095 | 0.16095 | 0.16095 | 0.0 | 0.74 Other | | 0.02064 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557530 ave 557530 max 557530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557530 Ave neighs/atom = 139.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.195725480406, Press = 1.05043377354057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1033000 -9056.0101 -9056.0101 -9207.8725 -9207.8725 293.7882 293.7882 94034.245 94034.245 -3770.2517 -3770.2517 1034000 -9061.5172 -9061.5172 -9212.2172 -9212.2172 291.5394 291.5394 93906.381 93906.381 1459.4813 1459.4813 Loop time of 21.8348 on 1 procs for 1000 steps with 4000 atoms Performance: 3.957 ns/day, 6.065 hours/ns, 45.798 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.605 | 21.605 | 21.605 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047203 | 0.047203 | 0.047203 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16194 | 0.16194 | 0.16194 | 0.0 | 0.74 Other | | 0.02087 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556928 ave 556928 max 556928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556928 Ave neighs/atom = 139.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.194432893553, Press = 1.0195904170253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1034000 -9061.5172 -9061.5172 -9212.2172 -9212.2172 291.5394 291.5394 93906.381 93906.381 1459.4813 1459.4813 1035000 -9055.1679 -9055.1679 -9206.5337 -9206.5337 292.82729 292.82729 93898.758 93898.758 500.09466 500.09466 Loop time of 21.9584 on 1 procs for 1000 steps with 4000 atoms Performance: 3.935 ns/day, 6.100 hours/ns, 45.541 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.729 | 21.729 | 21.729 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047246 | 0.047246 | 0.047246 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16127 | 0.16127 | 0.16127 | 0.0 | 0.73 Other | | 0.02063 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557524 ave 557524 max 557524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557524 Ave neighs/atom = 139.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.194166354439, Press = 1.07984284798207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1035000 -9055.1679 -9055.1679 -9206.5337 -9206.5337 292.82729 292.82729 93898.758 93898.758 500.09466 500.09466 1036000 -9056.247 -9056.247 -9206.7002 -9206.7002 291.06186 291.06186 93996.626 93996.626 -2203.1759 -2203.1759 Loop time of 21.6389 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.011 hours/ns, 46.213 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.411 | 21.411 | 21.411 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046931 | 0.046931 | 0.046931 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1602 | 0.1602 | 0.1602 | 0.0 | 0.74 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557588 ave 557588 max 557588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557588 Ave neighs/atom = 139.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.19360229832, Press = 1.05305207308977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1036000 -9056.247 -9056.247 -9206.7002 -9206.7002 291.06186 291.06186 93996.626 93996.626 -2203.1759 -2203.1759 1037000 -9060.7003 -9060.7003 -9210.9514 -9210.9514 290.67099 290.67099 93915.161 93915.161 753.80589 753.80589 Loop time of 21.792 on 1 procs for 1000 steps with 4000 atoms Performance: 3.965 ns/day, 6.053 hours/ns, 45.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.563 | 21.563 | 21.563 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047014 | 0.047014 | 0.047014 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1616 | 0.1616 | 0.1616 | 0.0 | 0.74 Other | | 0.02076 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556882 ave 556882 max 556882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556882 Ave neighs/atom = 139.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.192204999472, Press = 1.0372790157183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1037000 -9060.7003 -9060.7003 -9210.9514 -9210.9514 290.67099 290.67099 93915.161 93915.161 753.80589 753.80589 1038000 -9056.4078 -9056.4078 -9207.9288 -9207.9288 293.12757 293.12757 93996.277 93996.277 -3906.0515 -3906.0515 Loop time of 21.6349 on 1 procs for 1000 steps with 4000 atoms Performance: 3.994 ns/day, 6.010 hours/ns, 46.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.407 | 21.407 | 21.407 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04658 | 0.04658 | 0.04658 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16039 | 0.16039 | 0.16039 | 0.0 | 0.74 Other | | 0.02044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557366 ave 557366 max 557366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557366 Ave neighs/atom = 139.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.191730128562, Press = 1.0080561011876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1038000 -9056.4078 -9056.4078 -9207.9288 -9207.9288 293.12757 293.12757 93996.277 93996.277 -3906.0515 -3906.0515 1039000 -9061.4137 -9061.4137 -9210.4177 -9210.4177 288.25852 288.25852 93886.112 93886.112 808.48365 808.48365 Loop time of 21.8574 on 1 procs for 1000 steps with 4000 atoms Performance: 3.953 ns/day, 6.071 hours/ns, 45.751 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.611 | 21.611 | 21.611 | 0.0 | 98.87 Neigh | 0.016662 | 0.016662 | 0.016662 | 0.0 | 0.08 Comm | 0.047279 | 0.047279 | 0.047279 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16178 | 0.16178 | 0.16178 | 0.0 | 0.74 Other | | 0.02065 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557516 ave 557516 max 557516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557516 Ave neighs/atom = 139.379 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.191981939929, Press = 1.00624875568411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1039000 -9061.4137 -9061.4137 -9210.4177 -9210.4177 288.25852 288.25852 93886.112 93886.112 808.48365 808.48365 1040000 -9057.4504 -9057.4504 -9210.8081 -9210.8081 296.68082 296.68082 93946.572 93946.572 155.38978 155.38978 Loop time of 21.8084 on 1 procs for 1000 steps with 4000 atoms Performance: 3.962 ns/day, 6.058 hours/ns, 45.854 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.578 | 21.578 | 21.578 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047732 | 0.047732 | 0.047732 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1616 | 0.1616 | 0.1616 | 0.0 | 0.74 Other | | 0.0208 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557478 ave 557478 max 557478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557478 Ave neighs/atom = 139.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.190435653726, Press = 1.04113422284871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1040000 -9057.4504 -9057.4504 -9210.8081 -9210.8081 296.68082 296.68082 93946.572 93946.572 155.38978 155.38978 1041000 -9064.7672 -9064.7672 -9214.4496 -9214.4496 289.57075 289.57075 93884.104 93884.104 -625.89235 -625.89235 Loop time of 21.8208 on 1 procs for 1000 steps with 4000 atoms Performance: 3.960 ns/day, 6.061 hours/ns, 45.828 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.593 | 21.593 | 21.593 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046776 | 0.046776 | 0.046776 | 0.0 | 0.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.16038 | 0.16038 | 0.16038 | 0.0 | 0.73 Other | | 0.02029 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557362 ave 557362 max 557362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557362 Ave neighs/atom = 139.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.189560857271, Press = 1.0469072540216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1041000 -9064.7672 -9064.7672 -9214.4496 -9214.4496 289.57075 289.57075 93884.104 93884.104 -625.89235 -625.89235 1042000 -9056.302 -9056.302 -9208.0992 -9208.0992 293.662 293.662 93854.342 93854.342 3119.3521 3119.3521 Loop time of 21.8389 on 1 procs for 1000 steps with 4000 atoms Performance: 3.956 ns/day, 6.066 hours/ns, 45.790 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.608 | 21.608 | 21.608 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047407 | 0.047407 | 0.047407 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16168 | 0.16168 | 0.16168 | 0.0 | 0.74 Other | | 0.02229 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557276 ave 557276 max 557276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557276 Ave neighs/atom = 139.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1886953866, Press = 1.03398824051025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1042000 -9056.302 -9056.302 -9208.0992 -9208.0992 293.662 293.662 93854.342 93854.342 3119.3521 3119.3521 1043000 -9060.5987 -9060.5987 -9211.1334 -9211.1334 291.21967 291.21967 93977.184 93977.184 1956.9385 1956.9385 Loop time of 21.7389 on 1 procs for 1000 steps with 4000 atoms Performance: 3.974 ns/day, 6.039 hours/ns, 46.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.509 | 21.509 | 21.509 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048413 | 0.048413 | 0.048413 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1612 | 0.1612 | 0.1612 | 0.0 | 0.74 Other | | 0.02069 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558104 ave 558104 max 558104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558104 Ave neighs/atom = 139.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.187621737186, Press = 1.03835404168322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1043000 -9060.5987 -9060.5987 -9211.1334 -9211.1334 291.21967 291.21967 93977.184 93977.184 1956.9385 1956.9385 1044000 -9064.3766 -9064.3766 -9213.1484 -9213.1484 287.80903 287.80903 93966.03 93966.03 -2027.8407 -2027.8407 Loop time of 21.9394 on 1 procs for 1000 steps with 4000 atoms Performance: 3.938 ns/day, 6.094 hours/ns, 45.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.71 | 21.71 | 21.71 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04711 | 0.04711 | 0.04711 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16164 | 0.16164 | 0.16164 | 0.0 | 0.74 Other | | 0.02059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557540 ave 557540 max 557540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557540 Ave neighs/atom = 139.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.18682209756, Press = 1.05377695940252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1044000 -9064.3766 -9064.3766 -9213.1484 -9213.1484 287.80903 287.80903 93966.03 93966.03 -2027.8407 -2027.8407 1045000 -9057.5055 -9057.5055 -9209.1089 -9209.1089 293.287 293.287 93921.449 93921.449 1948.5746 1948.5746 Loop time of 21.5843 on 1 procs for 1000 steps with 4000 atoms Performance: 4.003 ns/day, 5.996 hours/ns, 46.330 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.356 | 21.356 | 21.356 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046642 | 0.046642 | 0.046642 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16112 | 0.16112 | 0.16112 | 0.0 | 0.75 Other | | 0.02065 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556920 ave 556920 max 556920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556920 Ave neighs/atom = 139.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.185493967462, Press = 1.04344470127693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1045000 -9057.5055 -9057.5055 -9209.1089 -9209.1089 293.287 293.287 93921.449 93921.449 1948.5746 1948.5746 1046000 -9060.7916 -9060.7916 -9210.9015 -9210.9015 290.39767 290.39767 93919.158 93919.158 -52.847885 -52.847885 Loop time of 21.6216 on 1 procs for 1000 steps with 4000 atoms Performance: 3.996 ns/day, 6.006 hours/ns, 46.250 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.392 | 21.392 | 21.392 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047215 | 0.047215 | 0.047215 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16158 | 0.16158 | 0.16158 | 0.0 | 0.75 Other | | 0.02039 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557292 ave 557292 max 557292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557292 Ave neighs/atom = 139.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.185989002271, Press = 1.04498076853091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1046000 -9060.7916 -9060.7916 -9210.9015 -9210.9015 290.39767 290.39767 93919.158 93919.158 -52.847885 -52.847885 1047000 -9056.8517 -9056.8517 -9207.8685 -9207.8685 292.15224 292.15224 93962.623 93962.623 -1855.7369 -1855.7369 Loop time of 21.6392 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.011 hours/ns, 46.212 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.411 | 21.411 | 21.411 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047016 | 0.047016 | 0.047016 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16042 | 0.16042 | 0.16042 | 0.0 | 0.74 Other | | 0.02053 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557458 ave 557458 max 557458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557458 Ave neighs/atom = 139.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.187613729656, Press = 1.02240335985447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1047000 -9056.8517 -9056.8517 -9207.8685 -9207.8685 292.15224 292.15224 93962.623 93962.623 -1855.7369 -1855.7369 1048000 -9061.681 -9061.681 -9212.8857 -9212.8857 292.51569 292.51569 93967.906 93967.906 -734.29775 -734.29775 Loop time of 21.832 on 1 procs for 1000 steps with 4000 atoms Performance: 3.957 ns/day, 6.064 hours/ns, 45.804 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.603 | 21.603 | 21.603 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047145 | 0.047145 | 0.047145 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.74 Other | | 0.02059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557198 ave 557198 max 557198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557198 Ave neighs/atom = 139.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.18770110011, Press = 1.032294623802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1048000 -9061.681 -9061.681 -9212.8857 -9212.8857 292.51569 292.51569 93967.906 93967.906 -734.29775 -734.29775 1049000 -9057.1049 -9057.1049 -9211.1678 -9211.1678 298.04526 298.04526 93894.665 93894.665 2417.9391 2417.9391 Loop time of 21.9381 on 1 procs for 1000 steps with 4000 atoms Performance: 3.938 ns/day, 6.094 hours/ns, 45.583 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.707 | 21.707 | 21.707 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048167 | 0.048167 | 0.048167 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16187 | 0.16187 | 0.16187 | 0.0 | 0.74 Other | | 0.02064 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556896 ave 556896 max 556896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556896 Ave neighs/atom = 139.224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.187184145721, Press = 1.04687571485148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1049000 -9057.1049 -9057.1049 -9211.1678 -9211.1678 298.04526 298.04526 93894.665 93894.665 2417.9391 2417.9391 1050000 -9053.6491 -9053.6491 -9210.4129 -9210.4129 303.27033 303.27033 93981.989 93981.989 1171.375 1171.375 Loop time of 21.6531 on 1 procs for 1000 steps with 4000 atoms Performance: 3.990 ns/day, 6.015 hours/ns, 46.183 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.421 | 21.421 | 21.421 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047054 | 0.047054 | 0.047054 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16153 | 0.16153 | 0.16153 | 0.0 | 0.75 Other | | 0.02318 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557420 ave 557420 max 557420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557420 Ave neighs/atom = 139.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.187760409917, Press = 1.06239754865431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1050000 -9053.6491 -9053.6491 -9210.4129 -9210.4129 303.27033 303.27033 93981.989 93981.989 1171.375 1171.375 1051000 -9058.8726 -9058.8726 -9212.259 -9212.259 296.73634 296.73634 93971.682 93971.682 3303.7459 3303.7459 Loop time of 22.1177 on 1 procs for 1000 steps with 4000 atoms Performance: 3.906 ns/day, 6.144 hours/ns, 45.213 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.888 | 21.888 | 21.888 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047501 | 0.047501 | 0.047501 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16186 | 0.16186 | 0.16186 | 0.0 | 0.73 Other | | 0.02079 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557040 ave 557040 max 557040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557040 Ave neighs/atom = 139.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.189172604924, Press = 1.03638046035915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1051000 -9058.8726 -9058.8726 -9212.259 -9212.259 296.73634 296.73634 93971.682 93971.682 3303.7459 3303.7459 1052000 -9055.5688 -9055.5688 -9208.1894 -9208.1894 295.25497 295.25497 93965.251 93965.251 328.35251 328.35251 Loop time of 21.9989 on 1 procs for 1000 steps with 4000 atoms Performance: 3.927 ns/day, 6.111 hours/ns, 45.457 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.768 | 21.768 | 21.768 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047245 | 0.047245 | 0.047245 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16302 | 0.16302 | 0.16302 | 0.0 | 0.74 Other | | 0.02062 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557276 ave 557276 max 557276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557276 Ave neighs/atom = 139.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.188864342061, Press = 1.03938185169336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1052000 -9055.5688 -9055.5688 -9208.1894 -9208.1894 295.25497 295.25497 93965.251 93965.251 328.35251 328.35251 1053000 -9056.7825 -9056.7825 -9209.2809 -9209.2809 295.01846 295.01846 94034.26 94034.26 -2838.978 -2838.978 Loop time of 21.8523 on 1 procs for 1000 steps with 4000 atoms Performance: 3.954 ns/day, 6.070 hours/ns, 45.762 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.624 | 21.624 | 21.624 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047126 | 0.047126 | 0.047126 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16088 | 0.16088 | 0.16088 | 0.0 | 0.74 Other | | 0.02061 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557292 ave 557292 max 557292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557292 Ave neighs/atom = 139.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.189286084166, Press = 1.04275262853609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1053000 -9056.7825 -9056.7825 -9209.2809 -9209.2809 295.01846 295.01846 94034.26 94034.26 -2838.978 -2838.978 1054000 -9062.9268 -9062.9268 -9213.4163 -9213.4163 291.13213 291.13213 94051.883 94051.883 -4603.0903 -4603.0903 Loop time of 21.8239 on 1 procs for 1000 steps with 4000 atoms Performance: 3.959 ns/day, 6.062 hours/ns, 45.821 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.575 | 21.575 | 21.575 | 0.0 | 98.86 Neigh | 0.016776 | 0.016776 | 0.016776 | 0.0 | 0.08 Comm | 0.048313 | 0.048313 | 0.048313 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16387 | 0.16387 | 0.16387 | 0.0 | 0.75 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556730 ave 556730 max 556730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556730 Ave neighs/atom = 139.183 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.189251448056, Press = 1.0136665020695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1054000 -9062.9268 -9062.9268 -9213.4163 -9213.4163 291.13213 291.13213 94051.883 94051.883 -4603.0903 -4603.0903 1055000 -9057.6971 -9057.6971 -9209.6656 -9209.6656 293.99343 293.99343 93992.78 93992.78 -118.02224 -118.02224 Loop time of 21.8695 on 1 procs for 1000 steps with 4000 atoms Performance: 3.951 ns/day, 6.075 hours/ns, 45.726 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.621 | 21.621 | 21.621 | 0.0 | 98.87 Neigh | 0.018587 | 0.018587 | 0.018587 | 0.0 | 0.08 Comm | 0.047126 | 0.047126 | 0.047126 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16185 | 0.16185 | 0.16185 | 0.0 | 0.74 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557208 ave 557208 max 557208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557208 Ave neighs/atom = 139.302 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.188010143259, Press = 1.03260456468728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1055000 -9057.6971 -9057.6971 -9209.6656 -9209.6656 293.99343 293.99343 93992.78 93992.78 -118.02224 -118.02224 1056000 -9065.7106 -9065.7106 -9214.2909 -9214.2909 287.4386 287.4386 94035.971 94035.971 -887.08561 -887.08561 Loop time of 21.5859 on 1 procs for 1000 steps with 4000 atoms Performance: 4.003 ns/day, 5.996 hours/ns, 46.326 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.357 | 21.357 | 21.357 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046954 | 0.046954 | 0.046954 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16153 | 0.16153 | 0.16153 | 0.0 | 0.75 Other | | 0.02055 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556828 ave 556828 max 556828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556828 Ave neighs/atom = 139.207 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.186368893685, Press = 1.03995461924357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1056000 -9065.7106 -9065.7106 -9214.2909 -9214.2909 287.4386 287.4386 94035.971 94035.971 -887.08561 -887.08561 1057000 -9059.5364 -9059.5364 -9211.1481 -9211.1481 293.30312 293.30312 94024.61 94024.61 -469.39939 -469.39939 Loop time of 21.9707 on 1 procs for 1000 steps with 4000 atoms Performance: 3.933 ns/day, 6.103 hours/ns, 45.515 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.741 | 21.741 | 21.741 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047409 | 0.047409 | 0.047409 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16165 | 0.16165 | 0.16165 | 0.0 | 0.74 Other | | 0.02086 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556804 ave 556804 max 556804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556804 Ave neighs/atom = 139.201 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.185994484498, Press = 1.04534450153796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1057000 -9059.5364 -9059.5364 -9211.1481 -9211.1481 293.30312 293.30312 94024.61 94024.61 -469.39939 -469.39939 1058000 -9061.8253 -9061.8253 -9213.4601 -9213.4601 293.34775 293.34775 93966.213 93966.213 1382.9542 1382.9542 Loop time of 21.7187 on 1 procs for 1000 steps with 4000 atoms Performance: 3.978 ns/day, 6.033 hours/ns, 46.043 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.491 | 21.491 | 21.491 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046898 | 0.046898 | 0.046898 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.16089 | 0.16089 | 0.16089 | 0.0 | 0.74 Other | | 0.02038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556866 ave 556866 max 556866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556866 Ave neighs/atom = 139.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.189077433275, Press = 1.0199229947273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1058000 -9061.8253 -9061.8253 -9213.4601 -9213.4601 293.34775 293.34775 93966.213 93966.213 1382.9542 1382.9542 1059000 -9057.6151 -9057.6151 -9208.1042 -9208.1042 291.13135 291.13135 94150.965 94150.965 -3324.7019 -3324.7019 Loop time of 21.9459 on 1 procs for 1000 steps with 4000 atoms Performance: 3.937 ns/day, 6.096 hours/ns, 45.567 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.718 | 21.718 | 21.718 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046987 | 0.046987 | 0.046987 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16069 | 0.16069 | 0.16069 | 0.0 | 0.73 Other | | 0.02062 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556872 ave 556872 max 556872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556872 Ave neighs/atom = 139.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.189233774184, Press = 1.0117491162623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1059000 -9057.6151 -9057.6151 -9208.1042 -9208.1042 291.13135 291.13135 94150.965 94150.965 -3324.7019 -3324.7019 1060000 -9062.0869 -9062.0869 -9210.4829 -9210.4829 287.08211 287.08211 94114.929 94114.929 -5343.1498 -5343.1498 Loop time of 21.6749 on 1 procs for 1000 steps with 4000 atoms Performance: 3.986 ns/day, 6.021 hours/ns, 46.136 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.445 | 21.445 | 21.445 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047123 | 0.047123 | 0.047123 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16232 | 0.16232 | 0.16232 | 0.0 | 0.75 Other | | 0.02036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555674 ave 555674 max 555674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555674 Ave neighs/atom = 138.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.189224921036, Press = 1.04334881246665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1060000 -9062.0869 -9062.0869 -9210.4829 -9210.4829 287.08211 287.08211 94114.929 94114.929 -5343.1498 -5343.1498 1061000 -9062.2986 -9062.2986 -9212.1781 -9212.1781 289.95196 289.95196 94046.964 94046.964 186.01724 186.01724 Loop time of 21.7668 on 1 procs for 1000 steps with 4000 atoms Performance: 3.969 ns/day, 6.046 hours/ns, 45.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.538 | 21.538 | 21.538 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046965 | 0.046965 | 0.046965 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16124 | 0.16124 | 0.16124 | 0.0 | 0.74 Other | | 0.02055 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556304 ave 556304 max 556304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556304 Ave neighs/atom = 139.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.189511327227, Press = 1.0410979799744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1061000 -9062.2986 -9062.2986 -9212.1781 -9212.1781 289.95196 289.95196 94046.964 94046.964 186.01724 186.01724 1062000 -9056.9486 -9056.9486 -9208.8219 -9208.8219 293.80919 293.80919 93996.606 93996.606 -1832.9878 -1832.9878 Loop time of 21.8251 on 1 procs for 1000 steps with 4000 atoms Performance: 3.959 ns/day, 6.063 hours/ns, 45.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.596 | 21.596 | 21.596 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047455 | 0.047455 | 0.047455 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16119 | 0.16119 | 0.16119 | 0.0 | 0.74 Other | | 0.0206 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556804 ave 556804 max 556804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556804 Ave neighs/atom = 139.201 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.189918964392, Press = 1.05044730403006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1062000 -9056.9486 -9056.9486 -9208.8219 -9208.8219 293.80919 293.80919 93996.606 93996.606 -1832.9878 -1832.9878 1063000 -9060.5037 -9060.5037 -9211.9769 -9211.9769 293.03514 293.03514 94056.183 94056.183 -3364.3111 -3364.3111 Loop time of 21.9062 on 1 procs for 1000 steps with 4000 atoms Performance: 3.944 ns/day, 6.085 hours/ns, 45.649 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.676 | 21.676 | 21.676 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04755 | 0.04755 | 0.04755 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16196 | 0.16196 | 0.16196 | 0.0 | 0.74 Other | | 0.0206 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557244 ave 557244 max 557244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557244 Ave neighs/atom = 139.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.190289334256, Press = 1.05819165401969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1063000 -9060.5037 -9060.5037 -9211.9769 -9211.9769 293.03514 293.03514 94056.183 94056.183 -3364.3111 -3364.3111 1064000 -9060.4927 -9060.4927 -9213.8806 -9213.8806 296.73931 296.73931 94009.701 94009.701 1543.5983 1543.5983 Loop time of 21.7937 on 1 procs for 1000 steps with 4000 atoms Performance: 3.964 ns/day, 6.054 hours/ns, 45.885 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.546 | 21.546 | 21.546 | 0.0 | 98.86 Neigh | 0.018542 | 0.018542 | 0.018542 | 0.0 | 0.09 Comm | 0.047165 | 0.047165 | 0.047165 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16159 | 0.16159 | 0.16159 | 0.0 | 0.74 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556524 ave 556524 max 556524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556524 Ave neighs/atom = 139.131 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.191891620116, Press = 1.02830718274424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1064000 -9060.4927 -9060.4927 -9213.8806 -9213.8806 296.73931 296.73931 94009.701 94009.701 1543.5983 1543.5983 1065000 -9058.2917 -9058.2917 -9211.3469 -9211.3469 296.09565 296.09565 94029.702 94029.702 329.81253 329.81253 Loop time of 21.64 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.011 hours/ns, 46.211 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.411 | 21.411 | 21.411 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047009 | 0.047009 | 0.047009 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16095 | 0.16095 | 0.16095 | 0.0 | 0.74 Other | | 0.0207 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556906 ave 556906 max 556906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556906 Ave neighs/atom = 139.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.192824667462, Press = 1.01817909801633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1065000 -9058.2917 -9058.2917 -9211.3469 -9211.3469 296.09565 296.09565 94029.702 94029.702 329.81253 329.81253 1066000 -9063.7286 -9063.7286 -9211.6583 -9211.6583 286.18016 286.18016 94022.034 94022.034 1731.758 1731.758 Loop time of 21.3891 on 1 procs for 1000 steps with 4000 atoms Performance: 4.039 ns/day, 5.941 hours/ns, 46.753 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.163 | 21.163 | 21.163 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046564 | 0.046564 | 0.046564 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15925 | 0.15925 | 0.15925 | 0.0 | 0.74 Other | | 0.02063 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556792 ave 556792 max 556792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556792 Ave neighs/atom = 139.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.193876252712, Press = 1.04158639166637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1066000 -9063.7286 -9063.7286 -9211.6583 -9211.6583 286.18016 286.18016 94022.034 94022.034 1731.758 1731.758 1067000 -9061.082 -9061.082 -9211.5338 -9211.5338 291.05919 291.05919 93996.667 93996.667 1005.3362 1005.3362 Loop time of 20.6553 on 1 procs for 1000 steps with 4000 atoms Performance: 4.183 ns/day, 5.738 hours/ns, 48.414 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.432 | 20.432 | 20.432 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045721 | 0.045721 | 0.045721 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15757 | 0.15757 | 0.15757 | 0.0 | 0.76 Other | | 0.01994 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556646 ave 556646 max 556646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556646 Ave neighs/atom = 139.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.193762910738, Press = 1.04837191986578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1067000 -9061.082 -9061.082 -9211.5338 -9211.5338 291.05919 291.05919 93996.667 93996.667 1005.3362 1005.3362 1068000 -9063.9804 -9063.9804 -9213.9501 -9213.9501 290.1264 290.1264 94077.009 94077.009 -253.37229 -253.37229 Loop time of 20.6902 on 1 procs for 1000 steps with 4000 atoms Performance: 4.176 ns/day, 5.747 hours/ns, 48.332 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.449 | 20.449 | 20.449 | 0.0 | 98.83 Neigh | 0.018487 | 0.018487 | 0.018487 | 0.0 | 0.09 Comm | 0.045886 | 0.045886 | 0.045886 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15712 | 0.15712 | 0.15712 | 0.0 | 0.76 Other | | 0.02002 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556932 ave 556932 max 556932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556932 Ave neighs/atom = 139.233 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.191430356119, Press = 1.02143491465196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1068000 -9063.9804 -9063.9804 -9213.9501 -9213.9501 290.1264 290.1264 94077.009 94077.009 -253.37229 -253.37229 1069000 -9063.964 -9063.964 -9215.613 -9215.613 293.3754 293.3754 93948.489 93948.489 1989.3872 1989.3872 Loop time of 20.8716 on 1 procs for 1000 steps with 4000 atoms Performance: 4.140 ns/day, 5.798 hours/ns, 47.912 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.648 | 20.648 | 20.648 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045745 | 0.045745 | 0.045745 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.15729 | 0.15729 | 0.15729 | 0.0 | 0.75 Other | | 0.02003 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556824 ave 556824 max 556824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556824 Ave neighs/atom = 139.206 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.191539681723, Press = 1.02938959390733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1069000 -9063.964 -9063.964 -9215.613 -9215.613 293.3754 293.3754 93948.489 93948.489 1989.3872 1989.3872 1070000 -9061.02 -9061.02 -9210.714 -9210.714 289.5932 289.5932 94042.719 94042.719 -889.9362 -889.9362 Loop time of 21.2885 on 1 procs for 1000 steps with 4000 atoms Performance: 4.059 ns/day, 5.913 hours/ns, 46.974 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.062 | 21.062 | 21.062 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0467 | 0.0467 | 0.0467 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1589 | 0.1589 | 0.1589 | 0.0 | 0.75 Other | | 0.02054 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557512 ave 557512 max 557512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557512 Ave neighs/atom = 139.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.190704118439, Press = 1.03867379206626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1070000 -9061.02 -9061.02 -9210.714 -9210.714 289.5932 289.5932 94042.719 94042.719 -889.9362 -889.9362 1071000 -9061.1485 -9061.1485 -9212.8513 -9212.8513 293.47946 293.47946 93959.031 93959.031 1719.6388 1719.6388 Loop time of 21.0329 on 1 procs for 1000 steps with 4000 atoms Performance: 4.108 ns/day, 5.842 hours/ns, 47.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.808 | 20.808 | 20.808 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046404 | 0.046404 | 0.046404 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15824 | 0.15824 | 0.15824 | 0.0 | 0.75 Other | | 0.02009 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556820 ave 556820 max 556820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556820 Ave neighs/atom = 139.205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.190427706822, Press = 1.02496066106793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1071000 -9061.1485 -9061.1485 -9212.8513 -9212.8513 293.47946 293.47946 93959.031 93959.031 1719.6388 1719.6388 1072000 -9057.4812 -9057.4812 -9211.5745 -9211.5745 298.10395 298.10395 93996.517 93996.517 4941.0451 4941.0451 Loop time of 20.849 on 1 procs for 1000 steps with 4000 atoms Performance: 4.144 ns/day, 5.791 hours/ns, 47.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.623 | 20.623 | 20.623 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04644 | 0.04644 | 0.04644 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15936 | 0.15936 | 0.15936 | 0.0 | 0.76 Other | | 0.02027 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557300 ave 557300 max 557300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557300 Ave neighs/atom = 139.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.190267009042, Press = 1.0325274650284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1072000 -9057.4812 -9057.4812 -9211.5745 -9211.5745 298.10395 298.10395 93996.517 93996.517 4941.0451 4941.0451 1073000 -9059.1859 -9059.1859 -9210.6753 -9210.6753 293.06662 293.06662 93940.251 93940.251 905.46862 905.46862 Loop time of 20.7188 on 1 procs for 1000 steps with 4000 atoms Performance: 4.170 ns/day, 5.755 hours/ns, 48.265 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.497 | 20.497 | 20.497 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045518 | 0.045518 | 0.045518 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15684 | 0.15684 | 0.15684 | 0.0 | 0.76 Other | | 0.01983 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557144 ave 557144 max 557144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557144 Ave neighs/atom = 139.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.189465694849, Press = 1.01500526737466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1073000 -9059.1859 -9059.1859 -9210.6753 -9210.6753 293.06662 293.06662 93940.251 93940.251 905.46862 905.46862 1074000 -9059.2031 -9059.2031 -9213.7536 -9213.7536 298.98845 298.98845 94081.637 94081.637 -1957.3459 -1957.3459 Loop time of 21.1359 on 1 procs for 1000 steps with 4000 atoms Performance: 4.088 ns/day, 5.871 hours/ns, 47.313 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.911 | 20.911 | 20.911 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046502 | 0.046502 | 0.046502 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15868 | 0.15868 | 0.15868 | 0.0 | 0.75 Other | | 0.02 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557608 ave 557608 max 557608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557608 Ave neighs/atom = 139.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.188374105152, Press = 1.00545728988412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1074000 -9059.2031 -9059.2031 -9213.7536 -9213.7536 298.98845 298.98845 94081.637 94081.637 -1957.3459 -1957.3459 1075000 -9064.9385 -9064.9385 -9215.2478 -9215.2478 290.78345 290.78345 94036.777 94036.777 451.09771 451.09771 Loop time of 20.4244 on 1 procs for 1000 steps with 4000 atoms Performance: 4.230 ns/day, 5.673 hours/ns, 48.961 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.203 | 20.203 | 20.203 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045645 | 0.045645 | 0.045645 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15626 | 0.15626 | 0.15626 | 0.0 | 0.77 Other | | 0.01992 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556658 ave 556658 max 556658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556658 Ave neighs/atom = 139.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.188259880938, Press = 1.00694963671666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1075000 -9064.9385 -9064.9385 -9215.2478 -9215.2478 290.78345 290.78345 94036.777 94036.777 451.09771 451.09771 1076000 -9058.349 -9058.349 -9211.8069 -9211.8069 296.87471 296.87471 93945.248 93945.248 2023.0787 2023.0787 Loop time of 20.9531 on 1 procs for 1000 steps with 4000 atoms Performance: 4.123 ns/day, 5.820 hours/ns, 47.726 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.729 | 20.729 | 20.729 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046063 | 0.046063 | 0.046063 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15819 | 0.15819 | 0.15819 | 0.0 | 0.75 Other | | 0.02016 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556718 ave 556718 max 556718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556718 Ave neighs/atom = 139.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.186717874461, Press = 1.00440351436413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1076000 -9058.349 -9058.349 -9211.8069 -9211.8069 296.87471 296.87471 93945.248 93945.248 2023.0787 2023.0787 1077000 -9066.9098 -9066.9098 -9217.0433 -9217.0433 290.4435 290.4435 94066.309 94066.309 -604.4733 -604.4733 Loop time of 20.8119 on 1 procs for 1000 steps with 4000 atoms Performance: 4.151 ns/day, 5.781 hours/ns, 48.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.587 | 20.587 | 20.587 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04636 | 0.04636 | 0.04636 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15812 | 0.15812 | 0.15812 | 0.0 | 0.76 Other | | 0.02001 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557712 ave 557712 max 557712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557712 Ave neighs/atom = 139.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.186390864336, Press = 1.00001300804476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1077000 -9066.9098 -9066.9098 -9217.0433 -9217.0433 290.4435 290.4435 94066.309 94066.309 -604.4733 -604.4733 1078000 -9058.4848 -9058.4848 -9213.8105 -9213.8105 300.48805 300.48805 94092.178 94092.178 -2145.3431 -2145.3431 Loop time of 20.9183 on 1 procs for 1000 steps with 4000 atoms Performance: 4.130 ns/day, 5.811 hours/ns, 47.805 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.694 | 20.694 | 20.694 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046543 | 0.046543 | 0.046543 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1576 | 0.1576 | 0.1576 | 0.0 | 0.75 Other | | 0.02001 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556408 ave 556408 max 556408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556408 Ave neighs/atom = 139.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.184553736572, Press = 1.02255100298978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1078000 -9058.4848 -9058.4848 -9213.8105 -9213.8105 300.48805 300.48805 94092.178 94092.178 -2145.3431 -2145.3431 1079000 -9064.753 -9064.753 -9215.623 -9215.623 291.86833 291.86833 94043.24 94043.24 579.51733 579.51733 Loop time of 20.922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.130 ns/day, 5.812 hours/ns, 47.797 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.699 | 20.699 | 20.699 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045909 | 0.045909 | 0.045909 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15759 | 0.15759 | 0.15759 | 0.0 | 0.75 Other | | 0.01996 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556650 ave 556650 max 556650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556650 Ave neighs/atom = 139.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.183550555278, Press = 1.01731577469876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1079000 -9064.753 -9064.753 -9215.623 -9215.623 291.86833 291.86833 94043.24 94043.24 579.51733 579.51733 1080000 -9054.9097 -9054.9097 -9209.4826 -9209.4826 299.03186 299.03186 94039.53 94039.53 701.99831 701.99831 Loop time of 20.7978 on 1 procs for 1000 steps with 4000 atoms Performance: 4.154 ns/day, 5.777 hours/ns, 48.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.575 | 20.575 | 20.575 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045985 | 0.045985 | 0.045985 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15686 | 0.15686 | 0.15686 | 0.0 | 0.75 Other | | 0.01998 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556700 ave 556700 max 556700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556700 Ave neighs/atom = 139.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.183389820814, Press = 1.01654442464923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1080000 -9054.9097 -9054.9097 -9209.4826 -9209.4826 299.03186 299.03186 94039.53 94039.53 701.99831 701.99831 1081000 -9062.834 -9062.834 -9213.8192 -9213.8192 292.09094 292.09094 94031.12 94031.12 -2026.1782 -2026.1782 Loop time of 20.8954 on 1 procs for 1000 steps with 4000 atoms Performance: 4.135 ns/day, 5.804 hours/ns, 47.857 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.654 | 20.654 | 20.654 | 0.0 | 98.84 Neigh | 0.018703 | 0.018703 | 0.018703 | 0.0 | 0.09 Comm | 0.046064 | 0.046064 | 0.046064 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15696 | 0.15696 | 0.15696 | 0.0 | 0.75 Other | | 0.02009 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556888 ave 556888 max 556888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556888 Ave neighs/atom = 139.222 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.184646328215, Press = 0.9936271967858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1081000 -9062.834 -9062.834 -9213.8192 -9213.8192 292.09094 292.09094 94031.12 94031.12 -2026.1782 -2026.1782 1082000 -9058.0353 -9058.0353 -9211.5133 -9211.5133 296.91348 296.91348 94029.898 94029.898 -289.10766 -289.10766 Loop time of 21.0015 on 1 procs for 1000 steps with 4000 atoms Performance: 4.114 ns/day, 5.834 hours/ns, 47.616 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.778 | 20.778 | 20.778 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046142 | 0.046142 | 0.046142 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15782 | 0.15782 | 0.15782 | 0.0 | 0.75 Other | | 0.01991 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556766 ave 556766 max 556766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556766 Ave neighs/atom = 139.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.185808960894, Press = 0.997627600190907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1082000 -9058.0353 -9058.0353 -9211.5133 -9211.5133 296.91348 296.91348 94029.898 94029.898 -289.10766 -289.10766 1083000 -9062.8034 -9062.8034 -9211.7622 -9211.7622 288.17091 288.17091 94058.987 94058.987 310.2356 310.2356 Loop time of 20.9463 on 1 procs for 1000 steps with 4000 atoms Performance: 4.125 ns/day, 5.818 hours/ns, 47.741 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.709 | 20.709 | 20.709 | 0.0 | 98.87 Neigh | 0.013331 | 0.013331 | 0.013331 | 0.0 | 0.06 Comm | 0.046225 | 0.046225 | 0.046225 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15786 | 0.15786 | 0.15786 | 0.0 | 0.75 Other | | 0.02018 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556162 ave 556162 max 556162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556162 Ave neighs/atom = 139.041 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.184873982767, Press = 1.00891770933321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1083000 -9062.8034 -9062.8034 -9211.7622 -9211.7622 288.17091 288.17091 94058.987 94058.987 310.2356 310.2356 1084000 -9062.2117 -9062.2117 -9211.7471 -9211.7471 289.28645 289.28645 94028.161 94028.161 1176.4412 1176.4412 Loop time of 20.5666 on 1 procs for 1000 steps with 4000 atoms Performance: 4.201 ns/day, 5.713 hours/ns, 48.623 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.345 | 20.345 | 20.345 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045525 | 0.045525 | 0.045525 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15669 | 0.15669 | 0.15669 | 0.0 | 0.76 Other | | 0.01973 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556534 ave 556534 max 556534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556534 Ave neighs/atom = 139.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.184244529712, Press = 1.02164414374209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1084000 -9062.2117 -9062.2117 -9211.7471 -9211.7471 289.28645 289.28645 94028.161 94028.161 1176.4412 1176.4412 1085000 -9066.155 -9066.155 -9213.218 -9213.218 284.50338 284.50338 94075.317 94075.317 -887.20059 -887.20059 Loop time of 20.4416 on 1 procs for 1000 steps with 4000 atoms Performance: 4.227 ns/day, 5.678 hours/ns, 48.920 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.22 | 20.22 | 20.22 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045869 | 0.045869 | 0.045869 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15611 | 0.15611 | 0.15611 | 0.0 | 0.76 Other | | 0.01986 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556608 ave 556608 max 556608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556608 Ave neighs/atom = 139.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.18439372334, Press = 0.987776576105191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1085000 -9066.155 -9066.155 -9213.218 -9213.218 284.50338 284.50338 94075.317 94075.317 -887.20059 -887.20059 1086000 -9060.9751 -9060.9751 -9211.8309 -9211.8309 291.84092 291.84092 94002.177 94002.177 -73.785896 -73.785896 Loop time of 20.7931 on 1 procs for 1000 steps with 4000 atoms Performance: 4.155 ns/day, 5.776 hours/ns, 48.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.57 | 20.57 | 20.57 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046135 | 0.046135 | 0.046135 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15705 | 0.15705 | 0.15705 | 0.0 | 0.76 Other | | 0.01987 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556622 ave 556622 max 556622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556622 Ave neighs/atom = 139.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.183140944717, Press = 1.0186780023471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1086000 -9060.9751 -9060.9751 -9211.8309 -9211.8309 291.84092 291.84092 94002.177 94002.177 -73.785896 -73.785896 1087000 -9065.4347 -9065.4347 -9216.0228 -9216.0228 291.32297 291.32297 94020.455 94020.455 -559.64567 -559.64567 Loop time of 19.9924 on 1 procs for 1000 steps with 4000 atoms Performance: 4.322 ns/day, 5.553 hours/ns, 50.019 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.774 | 19.774 | 19.774 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044827 | 0.044827 | 0.044827 | 0.0 | 0.22 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.15371 | 0.15371 | 0.15371 | 0.0 | 0.77 Other | | 0.01956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557104 ave 557104 max 557104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557104 Ave neighs/atom = 139.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.182613406569, Press = 1.00585472775847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1087000 -9065.4347 -9065.4347 -9216.0228 -9216.0228 291.32297 291.32297 94020.455 94020.455 -559.64567 -559.64567 1088000 -9060.3786 -9060.3786 -9212.0226 -9212.0226 293.36553 293.36553 93973.867 93973.867 59.377969 59.377969 Loop time of 19.7302 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.513 | 19.513 | 19.513 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044754 | 0.044754 | 0.044754 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15315 | 0.15315 | 0.15315 | 0.0 | 0.78 Other | | 0.01953 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556926 ave 556926 max 556926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556926 Ave neighs/atom = 139.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.181731766604, Press = 1.02123801925587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1088000 -9060.3786 -9060.3786 -9212.0226 -9212.0226 293.36553 293.36553 93973.867 93973.867 59.377969 59.377969 1089000 -9060.8641 -9060.8641 -9211.8203 -9211.8203 292.03498 292.03498 94002.789 94002.789 -1278.5275 -1278.5275 Loop time of 19.8534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.352 ns/day, 5.515 hours/ns, 50.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.62 | 19.62 | 19.62 | 0.0 | 98.82 Neigh | 0.015962 | 0.015962 | 0.015962 | 0.0 | 0.08 Comm | 0.045042 | 0.045042 | 0.045042 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15339 | 0.15339 | 0.15339 | 0.0 | 0.77 Other | | 0.01939 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556714 ave 556714 max 556714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556714 Ave neighs/atom = 139.179 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.180495348549, Press = 1.00008269822957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1089000 -9060.8641 -9060.8641 -9211.8203 -9211.8203 292.03498 292.03498 94002.789 94002.789 -1278.5275 -1278.5275 1090000 -9063.3336 -9063.3336 -9211.997 -9211.997 287.59953 287.59953 94121.426 94121.426 -1853.729 -1853.729 Loop time of 20.2276 on 1 procs for 1000 steps with 4000 atoms Performance: 4.271 ns/day, 5.619 hours/ns, 49.437 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.008 | 20.008 | 20.008 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045514 | 0.045514 | 0.045514 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1547 | 0.1547 | 0.1547 | 0.0 | 0.76 Other | | 0.01975 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556920 ave 556920 max 556920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556920 Ave neighs/atom = 139.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.179088467324, Press = 1.00795487564913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1090000 -9063.3336 -9063.3336 -9211.997 -9211.997 287.59953 287.59953 94121.426 94121.426 -1853.729 -1853.729 1091000 -9054.2052 -9054.2052 -9210.2885 -9210.2885 301.95374 301.95374 94087.29 94087.29 -2680.4767 -2680.4767 Loop time of 19.7245 on 1 procs for 1000 steps with 4000 atoms Performance: 4.380 ns/day, 5.479 hours/ns, 50.698 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.507 | 19.507 | 19.507 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044843 | 0.044843 | 0.044843 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.78 Other | | 0.01959 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556324 ave 556324 max 556324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556324 Ave neighs/atom = 139.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.180029887935, Press = 0.975392741319584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1091000 -9054.2052 -9054.2052 -9210.2885 -9210.2885 301.95374 301.95374 94087.29 94087.29 -2680.4767 -2680.4767 1092000 -9064.8484 -9064.8484 -9216.7823 -9216.7823 293.92647 293.92647 94053.406 94053.406 313.70496 313.70496 Loop time of 20.2551 on 1 procs for 1000 steps with 4000 atoms Performance: 4.266 ns/day, 5.626 hours/ns, 49.370 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.036 | 20.036 | 20.036 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045099 | 0.045099 | 0.045099 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15457 | 0.15457 | 0.15457 | 0.0 | 0.76 Other | | 0.01956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556312 ave 556312 max 556312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556312 Ave neighs/atom = 139.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.180624603969, Press = 1.01448047541676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1092000 -9064.8484 -9064.8484 -9216.7823 -9216.7823 293.92647 293.92647 94053.406 94053.406 313.70496 313.70496 1093000 -9060.9517 -9060.9517 -9211.8597 -9211.8597 291.94184 291.94184 94049.699 94049.699 -688.68447 -688.68447 Loop time of 19.4453 on 1 procs for 1000 steps with 4000 atoms Performance: 4.443 ns/day, 5.401 hours/ns, 51.426 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.23 | 19.23 | 19.23 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044206 | 0.044206 | 0.044206 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15204 | 0.15204 | 0.15204 | 0.0 | 0.78 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556766 ave 556766 max 556766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556766 Ave neighs/atom = 139.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.179282078702, Press = 1.01174359315882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1093000 -9060.9517 -9060.9517 -9211.8597 -9211.8597 291.94184 291.94184 94049.699 94049.699 -688.68447 -688.68447 1094000 -9068.0998 -9068.0998 -9214.0706 -9214.0706 282.39037 282.39037 94111.815 94111.815 565.39722 565.39722 Loop time of 19.7724 on 1 procs for 1000 steps with 4000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.576 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.556 | 19.556 | 19.556 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04486 | 0.04486 | 0.04486 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15259 | 0.15259 | 0.15259 | 0.0 | 0.77 Other | | 0.0194 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556580 ave 556580 max 556580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556580 Ave neighs/atom = 139.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.178266308818, Press = 1.00858076416479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1094000 -9068.0998 -9068.0998 -9214.0706 -9214.0706 282.39037 282.39037 94111.815 94111.815 565.39722 565.39722 1095000 -9058.7832 -9058.7832 -9213.7003 -9213.7003 299.6975 299.6975 93999.517 93999.517 954.14317 954.14317 Loop time of 20.384 on 1 procs for 1000 steps with 4000 atoms Performance: 4.239 ns/day, 5.662 hours/ns, 49.058 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.149 | 20.149 | 20.149 | 0.0 | 98.85 Neigh | 0.013445 | 0.013445 | 0.013445 | 0.0 | 0.07 Comm | 0.045534 | 0.045534 | 0.045534 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15589 | 0.15589 | 0.15589 | 0.0 | 0.76 Other | | 0.01966 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556474 ave 556474 max 556474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556474 Ave neighs/atom = 139.119 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177358307459, Press = 1.01046606865984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1095000 -9058.7832 -9058.7832 -9213.7003 -9213.7003 299.6975 299.6975 93999.517 93999.517 954.14317 954.14317 1096000 -9062.8454 -9062.8454 -9215.9271 -9215.9271 296.147 296.147 94017.815 94017.815 2143.9175 2143.9175 Loop time of 19.5947 on 1 procs for 1000 steps with 4000 atoms Performance: 4.409 ns/day, 5.443 hours/ns, 51.034 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.378 | 19.378 | 19.378 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044481 | 0.044481 | 0.044481 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15281 | 0.15281 | 0.15281 | 0.0 | 0.78 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557088 ave 557088 max 557088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557088 Ave neighs/atom = 139.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.176197610106, Press = 0.994523636036971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1096000 -9062.8454 -9062.8454 -9215.9271 -9215.9271 296.147 296.147 94017.815 94017.815 2143.9175 2143.9175 1097000 -9061.6655 -9061.6655 -9211.6125 -9211.6125 290.08253 290.08253 94143.441 94143.441 -1342.189 -1342.189 Loop time of 19.7316 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.680 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.513 | 19.513 | 19.513 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045112 | 0.045112 | 0.045112 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15372 | 0.15372 | 0.15372 | 0.0 | 0.78 Other | | 0.01947 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556856 ave 556856 max 556856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556856 Ave neighs/atom = 139.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177121519337, Press = 1.01217679475092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1097000 -9061.6655 -9061.6655 -9211.6125 -9211.6125 290.08253 290.08253 94143.441 94143.441 -1342.189 -1342.189 1098000 -9054.1766 -9054.1766 -9210.029 -9210.029 301.50696 301.50696 94094.291 94094.291 1688.8838 1688.8838 Loop time of 20.1642 on 1 procs for 1000 steps with 4000 atoms Performance: 4.285 ns/day, 5.601 hours/ns, 49.593 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.945 | 19.945 | 19.945 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044931 | 0.044931 | 0.044931 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.77 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556260 ave 556260 max 556260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556260 Ave neighs/atom = 139.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.178962979085, Press = 1.00552846242198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1098000 -9054.1766 -9054.1766 -9210.029 -9210.029 301.50696 301.50696 94094.291 94094.291 1688.8838 1688.8838 1099000 -9061.9496 -9061.9496 -9213.0036 -9213.0036 292.22411 292.22411 94047.744 94047.744 -2415.9428 -2415.9428 Loop time of 20.2952 on 1 procs for 1000 steps with 4000 atoms Performance: 4.257 ns/day, 5.638 hours/ns, 49.273 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.074 | 20.074 | 20.074 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045365 | 0.045365 | 0.045365 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15585 | 0.15585 | 0.15585 | 0.0 | 0.77 Other | | 0.01986 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556434 ave 556434 max 556434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556434 Ave neighs/atom = 139.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.179717227694, Press = 0.970066233119346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1099000 -9061.9496 -9061.9496 -9213.0036 -9213.0036 292.22411 292.22411 94047.744 94047.744 -2415.9428 -2415.9428 1100000 -9060.7842 -9060.7842 -9211.7312 -9211.7312 292.01736 292.01736 94078.563 94078.563 -1028.1207 -1028.1207 Loop time of 20.0564 on 1 procs for 1000 steps with 4000 atoms Performance: 4.308 ns/day, 5.571 hours/ns, 49.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.838 | 19.838 | 19.838 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045097 | 0.045097 | 0.045097 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.77 Other | | 0.01966 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556712 ave 556712 max 556712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556712 Ave neighs/atom = 139.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.17982848302, Press = 0.998230783064276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1100000 -9060.7842 -9060.7842 -9211.7312 -9211.7312 292.01736 292.01736 94078.563 94078.563 -1028.1207 -1028.1207 1101000 -9065.688 -9065.688 -9214.738 -9214.738 288.34741 288.34741 94013.026 94013.026 1342.3978 1342.3978 Loop time of 20.1132 on 1 procs for 1000 steps with 4000 atoms Performance: 4.296 ns/day, 5.587 hours/ns, 49.719 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.894 | 19.894 | 19.894 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045117 | 0.045117 | 0.045117 | 0.0 | 0.22 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15439 | 0.15439 | 0.15439 | 0.0 | 0.77 Other | | 0.01951 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556470 ave 556470 max 556470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556470 Ave neighs/atom = 139.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.17874935779, Press = 1.00594842710489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1101000 -9065.688 -9065.688 -9214.738 -9214.738 288.34741 288.34741 94013.026 94013.026 1342.3978 1342.3978 1102000 -9061.8275 -9061.8275 -9211.3601 -9211.3601 289.281 289.281 94041.831 94041.831 1288.6566 1288.6566 Loop time of 20.344 on 1 procs for 1000 steps with 4000 atoms Performance: 4.247 ns/day, 5.651 hours/ns, 49.154 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.124 | 20.124 | 20.124 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045215 | 0.045215 | 0.045215 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.15486 | 0.15486 | 0.15486 | 0.0 | 0.76 Other | | 0.01964 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556880 ave 556880 max 556880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556880 Ave neighs/atom = 139.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.178912096433, Press = 1.00587023271867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1102000 -9061.8275 -9061.8275 -9211.3601 -9211.3601 289.281 289.281 94041.831 94041.831 1288.6566 1288.6566 1103000 -9057.2331 -9057.2331 -9211.7476 -9211.7476 298.91881 298.91881 94108.236 94108.236 -430.15928 -430.15928 Loop time of 19.6186 on 1 procs for 1000 steps with 4000 atoms Performance: 4.404 ns/day, 5.450 hours/ns, 50.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.402 | 19.402 | 19.402 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044406 | 0.044406 | 0.044406 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15239 | 0.15239 | 0.15239 | 0.0 | 0.78 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556978 ave 556978 max 556978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556978 Ave neighs/atom = 139.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.178599394959, Press = 0.978404070793129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1103000 -9057.2331 -9057.2331 -9211.7476 -9211.7476 298.91881 298.91881 94108.236 94108.236 -430.15928 -430.15928 1104000 -9062.6764 -9062.6764 -9213.6678 -9213.6678 292.10319 292.10319 94056.67 94056.67 -373.61051 -373.61051 Loop time of 20.0238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.315 ns/day, 5.562 hours/ns, 49.940 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.805 | 19.805 | 19.805 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045291 | 0.045291 | 0.045291 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.77 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556464 ave 556464 max 556464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556464 Ave neighs/atom = 139.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.180330749718, Press = 0.964904535385346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1104000 -9062.6764 -9062.6764 -9213.6678 -9213.6678 292.10319 292.10319 94056.67 94056.67 -373.61051 -373.61051 1105000 -9060.0067 -9060.0067 -9213.0869 -9213.0869 296.14414 296.14414 94116.063 94116.063 -260.70082 -260.70082 Loop time of 19.9934 on 1 procs for 1000 steps with 4000 atoms Performance: 4.321 ns/day, 5.554 hours/ns, 50.016 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.776 | 19.776 | 19.776 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044876 | 0.044876 | 0.044876 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15352 | 0.15352 | 0.15352 | 0.0 | 0.77 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556382 ave 556382 max 556382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556382 Ave neighs/atom = 139.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.180104419886, Press = 0.976699503451898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1105000 -9060.0067 -9060.0067 -9213.0869 -9213.0869 296.14414 296.14414 94116.063 94116.063 -260.70082 -260.70082 1106000 -9067.3366 -9067.3366 -9215.6816 -9215.6816 286.98328 286.98328 94142.47 94142.47 -1297.7735 -1297.7735 Loop time of 19.8148 on 1 procs for 1000 steps with 4000 atoms Performance: 4.360 ns/day, 5.504 hours/ns, 50.467 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.597 | 19.597 | 19.597 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044576 | 0.044576 | 0.044576 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1533 | 0.1533 | 0.1533 | 0.0 | 0.77 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556218 ave 556218 max 556218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556218 Ave neighs/atom = 139.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.179452526526, Press = 1.00194767951609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1106000 -9067.3366 -9067.3366 -9215.6816 -9215.6816 286.98328 286.98328 94142.47 94142.47 -1297.7735 -1297.7735 1107000 -9059.7562 -9059.7562 -9212.2208 -9212.2208 294.95308 294.95308 94026.954 94026.954 -1836.9732 -1836.9732 Loop time of 19.7907 on 1 procs for 1000 steps with 4000 atoms Performance: 4.366 ns/day, 5.497 hours/ns, 50.529 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.572 | 19.572 | 19.572 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044909 | 0.044909 | 0.044909 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15432 | 0.15432 | 0.15432 | 0.0 | 0.78 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556298 ave 556298 max 556298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556298 Ave neighs/atom = 139.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.178106484594, Press = 0.983844066806588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1107000 -9059.7562 -9059.7562 -9212.2208 -9212.2208 294.95308 294.95308 94026.954 94026.954 -1836.9732 -1836.9732 1108000 -9066.2099 -9066.2099 -9216.3235 -9216.3235 290.40506 290.40506 94060.016 94060.016 556.56751 556.56751 Loop time of 20.0521 on 1 procs for 1000 steps with 4000 atoms Performance: 4.309 ns/day, 5.570 hours/ns, 49.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.834 | 19.834 | 19.834 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044771 | 0.044771 | 0.044771 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.77 Other | | 0.01941 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556906 ave 556906 max 556906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556906 Ave neighs/atom = 139.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177077462645, Press = 0.994110376762089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1108000 -9066.2099 -9066.2099 -9216.3235 -9216.3235 290.40506 290.40506 94060.016 94060.016 556.56751 556.56751 1109000 -9056.0169 -9056.0169 -9211.4381 -9211.4381 300.67275 300.67275 94056.2 94056.2 1127.4524 1127.4524 Loop time of 20.1402 on 1 procs for 1000 steps with 4000 atoms Performance: 4.290 ns/day, 5.595 hours/ns, 49.652 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.921 | 19.921 | 19.921 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045134 | 0.045134 | 0.045134 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.77 Other | | 0.01965 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556600 ave 556600 max 556600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556600 Ave neighs/atom = 139.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177248251401, Press = 0.985956007758149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1109000 -9056.0169 -9056.0169 -9211.4381 -9211.4381 300.67275 300.67275 94056.2 94056.2 1127.4524 1127.4524 1110000 -9062.2985 -9062.2985 -9212.4697 -9212.4697 290.51628 290.51628 94094.052 94094.052 -2061.2552 -2061.2552 Loop time of 19.9529 on 1 procs for 1000 steps with 4000 atoms Performance: 4.330 ns/day, 5.542 hours/ns, 50.118 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.735 | 19.735 | 19.735 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044851 | 0.044851 | 0.044851 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15374 | 0.15374 | 0.15374 | 0.0 | 0.77 Other | | 0.01947 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556714 ave 556714 max 556714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556714 Ave neighs/atom = 139.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.178280521997, Press = 0.986100393044692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1110000 -9062.2985 -9062.2985 -9212.4697 -9212.4697 290.51628 290.51628 94094.052 94094.052 -2061.2552 -2061.2552 1111000 -9065.5346 -9065.5346 -9216.0778 -9216.0778 291.23616 291.23616 94050.984 94050.984 1245.8808 1245.8808 Loop time of 19.6179 on 1 procs for 1000 steps with 4000 atoms Performance: 4.404 ns/day, 5.449 hours/ns, 50.974 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.389 | 19.389 | 19.389 | 0.0 | 98.83 Neigh | 0.013256 | 0.013256 | 0.013256 | 0.0 | 0.07 Comm | 0.044665 | 0.044665 | 0.044665 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15225 | 0.15225 | 0.15225 | 0.0 | 0.78 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556360 ave 556360 max 556360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556360 Ave neighs/atom = 139.09 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177887021337, Press = 1.0066606086025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1111000 -9065.5346 -9065.5346 -9216.0778 -9216.0778 291.23616 291.23616 94050.984 94050.984 1245.8808 1245.8808 1112000 -9060.3599 -9060.3599 -9211.6527 -9211.6527 292.68605 292.68605 94034.427 94034.427 -3.6592243 -3.6592243 Loop time of 19.8128 on 1 procs for 1000 steps with 4000 atoms Performance: 4.361 ns/day, 5.504 hours/ns, 50.472 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.595 | 19.595 | 19.595 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044631 | 0.044631 | 0.044631 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15391 | 0.15391 | 0.15391 | 0.0 | 0.78 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556792 ave 556792 max 556792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556792 Ave neighs/atom = 139.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.176387203299, Press = 0.996815388995297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1112000 -9060.3599 -9060.3599 -9211.6527 -9211.6527 292.68605 292.68605 94034.427 94034.427 -3.6592243 -3.6592243 1113000 -9062.7952 -9062.7952 -9214.2752 -9214.2752 293.04827 293.04827 94110.837 94110.837 -2240.2314 -2240.2314 Loop time of 20.4154 on 1 procs for 1000 steps with 4000 atoms Performance: 4.232 ns/day, 5.671 hours/ns, 48.983 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.195 | 20.195 | 20.195 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045366 | 0.045366 | 0.045366 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15555 | 0.15555 | 0.15555 | 0.0 | 0.76 Other | | 0.01987 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556750 ave 556750 max 556750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556750 Ave neighs/atom = 139.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.175961160093, Press = 0.99865221379028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1113000 -9062.7952 -9062.7952 -9214.2752 -9214.2752 293.04827 293.04827 94110.837 94110.837 -2240.2314 -2240.2314 1114000 -9062.2814 -9062.2814 -9214.6071 -9214.6071 294.68442 294.68442 94108.728 94108.728 770.59462 770.59462 Loop time of 19.9001 on 1 procs for 1000 steps with 4000 atoms Performance: 4.342 ns/day, 5.528 hours/ns, 50.251 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.681 | 19.681 | 19.681 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045061 | 0.045061 | 0.045061 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1539 | 0.1539 | 0.1539 | 0.0 | 0.77 Other | | 0.01962 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556380 ave 556380 max 556380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556380 Ave neighs/atom = 139.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.176443575227, Press = 0.996126131986776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1114000 -9062.2814 -9062.2814 -9214.6071 -9214.6071 294.68442 294.68442 94108.728 94108.728 770.59462 770.59462 1115000 -9063.2549 -9063.2549 -9214.755 -9214.755 293.08714 293.08714 94021.688 94021.688 469.46948 469.46948 Loop time of 20.3289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.250 ns/day, 5.647 hours/ns, 49.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.109 | 20.109 | 20.109 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045251 | 0.045251 | 0.045251 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15496 | 0.15496 | 0.15496 | 0.0 | 0.76 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556676 ave 556676 max 556676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556676 Ave neighs/atom = 139.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.175861888166, Press = 1.00499729250566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1115000 -9063.2549 -9063.2549 -9214.755 -9214.755 293.08714 293.08714 94021.688 94021.688 469.46948 469.46948 1116000 -9058.9966 -9058.9966 -9213.8803 -9213.8803 299.63302 299.63302 94100.494 94100.494 151.13676 151.13676 Loop time of 20.0913 on 1 procs for 1000 steps with 4000 atoms Performance: 4.300 ns/day, 5.581 hours/ns, 49.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.872 | 19.872 | 19.872 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044935 | 0.044935 | 0.044935 | 0.0 | 0.22 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.15476 | 0.15476 | 0.15476 | 0.0 | 0.77 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556870 ave 556870 max 556870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556870 Ave neighs/atom = 139.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.175791470637, Press = 0.987670552531371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1116000 -9058.9966 -9058.9966 -9213.8803 -9213.8803 299.63302 299.63302 94100.494 94100.494 151.13676 151.13676 1117000 -9065.5949 -9065.5949 -9217.5698 -9217.5698 294.00576 294.00576 94047.263 94047.263 5118.4725 5118.4725 Loop time of 20.6764 on 1 procs for 1000 steps with 4000 atoms Performance: 4.179 ns/day, 5.743 hours/ns, 48.364 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.454 | 20.454 | 20.454 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045765 | 0.045765 | 0.045765 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1569 | 0.1569 | 0.1569 | 0.0 | 0.76 Other | | 0.01977 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556386 ave 556386 max 556386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556386 Ave neighs/atom = 139.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.175755190489, Press = 1.00188945840511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1117000 -9065.5949 -9065.5949 -9217.5698 -9217.5698 294.00576 294.00576 94047.263 94047.263 5118.4725 5118.4725 1118000 -9059.5231 -9059.5231 -9212.8407 -9212.8407 296.60335 296.60335 94176.017 94176.017 -1922.9774 -1922.9774 Loop time of 20.0976 on 1 procs for 1000 steps with 4000 atoms Performance: 4.299 ns/day, 5.583 hours/ns, 49.757 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.878 | 19.878 | 19.878 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045411 | 0.045411 | 0.045411 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15468 | 0.15468 | 0.15468 | 0.0 | 0.77 Other | | 0.01956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557002 ave 557002 max 557002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557002 Ave neighs/atom = 139.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.174885037354, Press = 0.993183020179291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1118000 -9059.5231 -9059.5231 -9212.8407 -9212.8407 296.60335 296.60335 94176.017 94176.017 -1922.9774 -1922.9774 1119000 -9069.3013 -9069.3013 -9216.0049 -9216.0049 283.80813 283.80813 94104.1 94104.1 1047.7018 1047.7018 Loop time of 19.768 on 1 procs for 1000 steps with 4000 atoms Performance: 4.371 ns/day, 5.491 hours/ns, 50.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.551 | 19.551 | 19.551 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044565 | 0.044565 | 0.044565 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15286 | 0.15286 | 0.15286 | 0.0 | 0.77 Other | | 0.01946 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555768 ave 555768 max 555768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555768 Ave neighs/atom = 138.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.173993329642, Press = 0.968434754460456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1119000 -9069.3013 -9069.3013 -9216.0049 -9216.0049 283.80813 283.80813 94104.1 94104.1 1047.7018 1047.7018 1120000 -9057.9081 -9057.9081 -9212.4693 -9212.4693 299.00917 299.00917 94097.3 94097.3 -1241.3475 -1241.3475 Loop time of 20.0163 on 1 procs for 1000 steps with 4000 atoms Performance: 4.316 ns/day, 5.560 hours/ns, 49.959 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.798 | 19.798 | 19.798 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044648 | 0.044648 | 0.044648 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.77 Other | | 0.01951 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556754 ave 556754 max 556754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556754 Ave neighs/atom = 139.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.173031362319, Press = 0.971409486786531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1120000 -9057.9081 -9057.9081 -9212.4693 -9212.4693 299.00917 299.00917 94097.3 94097.3 -1241.3475 -1241.3475 1121000 -9055.2318 -9055.2318 -9209.2506 -9209.2506 297.95994 297.95994 94196.929 94196.929 -594.67291 -594.67291 Loop time of 20.1299 on 1 procs for 1000 steps with 4000 atoms Performance: 4.292 ns/day, 5.592 hours/ns, 49.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.911 | 19.911 | 19.911 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045025 | 0.045025 | 0.045025 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1545 | 0.1545 | 0.1545 | 0.0 | 0.77 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556586 ave 556586 max 556586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556586 Ave neighs/atom = 139.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.173986553716, Press = 0.985303274025966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1121000 -9055.2318 -9055.2318 -9209.2506 -9209.2506 297.95994 297.95994 94196.929 94196.929 -594.67291 -594.67291 1122000 -9061.0091 -9061.0091 -9211.8595 -9211.8595 291.8304 291.8304 94192.787 94192.787 -2555.2344 -2555.2344 Loop time of 20.1276 on 1 procs for 1000 steps with 4000 atoms Performance: 4.293 ns/day, 5.591 hours/ns, 49.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.907 | 19.907 | 19.907 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045238 | 0.045238 | 0.045238 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15531 | 0.15531 | 0.15531 | 0.0 | 0.77 Other | | 0.01954 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555992 ave 555992 max 555992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555992 Ave neighs/atom = 138.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.174392578648, Press = 0.969118744662681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1122000 -9061.0091 -9061.0091 -9211.8595 -9211.8595 291.8304 291.8304 94192.787 94192.787 -2555.2344 -2555.2344 1123000 -9067.0704 -9067.0704 -9216.6533 -9216.6533 289.37819 289.37819 94127.706 94127.706 367.80995 367.80995 Loop time of 20.6594 on 1 procs for 1000 steps with 4000 atoms Performance: 4.182 ns/day, 5.739 hours/ns, 48.404 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.437 | 20.437 | 20.437 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045726 | 0.045726 | 0.045726 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15626 | 0.15626 | 0.15626 | 0.0 | 0.76 Other | | 0.02006 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555916 ave 555916 max 555916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555916 Ave neighs/atom = 138.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.174275586739, Press = 0.987909071201275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1123000 -9067.0704 -9067.0704 -9216.6533 -9216.6533 289.37819 289.37819 94127.706 94127.706 367.80995 367.80995 1124000 -9061.2897 -9061.2897 -9212.6653 -9212.6653 292.84648 292.84648 94107.279 94107.279 -654.01436 -654.01436 Loop time of 20.0256 on 1 procs for 1000 steps with 4000 atoms Performance: 4.314 ns/day, 5.563 hours/ns, 49.936 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.788 | 19.788 | 19.788 | 0.0 | 98.81 Neigh | 0.019146 | 0.019146 | 0.019146 | 0.0 | 0.10 Comm | 0.044912 | 0.044912 | 0.044912 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15418 | 0.15418 | 0.15418 | 0.0 | 0.77 Other | | 0.01962 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556576 ave 556576 max 556576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556576 Ave neighs/atom = 139.144 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.174146131245, Press = 1.00732641088286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1124000 -9061.2897 -9061.2897 -9212.6653 -9212.6653 292.84648 292.84648 94107.279 94107.279 -654.01436 -654.01436 1125000 -9065.0711 -9065.0711 -9215.7048 -9215.7048 291.41124 291.41124 94191.936 94191.936 -3082.7041 -3082.7041 Loop time of 20.259 on 1 procs for 1000 steps with 4000 atoms Performance: 4.265 ns/day, 5.628 hours/ns, 49.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.039 | 20.039 | 20.039 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045415 | 0.045415 | 0.045415 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15476 | 0.15476 | 0.15476 | 0.0 | 0.76 Other | | 0.01964 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556476 ave 556476 max 556476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556476 Ave neighs/atom = 139.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.172633416195, Press = 1.00230714003234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1125000 -9065.0711 -9065.0711 -9215.7048 -9215.7048 291.41124 291.41124 94191.936 94191.936 -3082.7041 -3082.7041 1126000 -9063.3208 -9063.3208 -9210.9069 -9210.9069 285.51533 285.51533 94261.068 94261.068 -2639.2252 -2639.2252 Loop time of 20.1136 on 1 procs for 1000 steps with 4000 atoms Performance: 4.296 ns/day, 5.587 hours/ns, 49.718 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.894 | 19.894 | 19.894 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045039 | 0.045039 | 0.045039 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15491 | 0.15491 | 0.15491 | 0.0 | 0.77 Other | | 0.01966 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555762 ave 555762 max 555762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555762 Ave neighs/atom = 138.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.172013277297, Press = 0.971071250261953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1126000 -9063.3208 -9063.3208 -9210.9069 -9210.9069 285.51533 285.51533 94261.068 94261.068 -2639.2252 -2639.2252 1127000 -9060.2978 -9060.2978 -9214.4064 -9214.4064 298.13355 298.13355 94090.163 94090.163 3006.2606 3006.2606 Loop time of 19.818 on 1 procs for 1000 steps with 4000 atoms Performance: 4.360 ns/day, 5.505 hours/ns, 50.459 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.6 | 19.6 | 19.6 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044919 | 0.044919 | 0.044919 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15371 | 0.15371 | 0.15371 | 0.0 | 0.78 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555376 ave 555376 max 555376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555376 Ave neighs/atom = 138.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.170727018289, Press = 0.96326866863625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1127000 -9060.2978 -9060.2978 -9214.4064 -9214.4064 298.13355 298.13355 94090.163 94090.163 3006.2606 3006.2606 1128000 -9071.5409 -9071.5409 -9219.7024 -9219.7024 286.62836 286.62836 94123.928 94123.928 334.24191 334.24191 Loop time of 19.8841 on 1 procs for 1000 steps with 4000 atoms Performance: 4.345 ns/day, 5.523 hours/ns, 50.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.666 | 19.666 | 19.666 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04512 | 0.04512 | 0.04512 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15344 | 0.15344 | 0.15344 | 0.0 | 0.77 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556532 ave 556532 max 556532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556532 Ave neighs/atom = 139.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.169927333724, Press = 0.96375819899838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1128000 -9071.5409 -9071.5409 -9219.7024 -9219.7024 286.62836 286.62836 94123.928 94123.928 334.24191 334.24191 1129000 -9062.4489 -9062.4489 -9214.3056 -9214.3056 293.77697 293.77697 94166.021 94166.021 -3400.0142 -3400.0142 Loop time of 20.2669 on 1 procs for 1000 steps with 4000 atoms Performance: 4.263 ns/day, 5.630 hours/ns, 49.342 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.047 | 20.047 | 20.047 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045079 | 0.045079 | 0.045079 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15478 | 0.15478 | 0.15478 | 0.0 | 0.76 Other | | 0.01954 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556440 ave 556440 max 556440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556440 Ave neighs/atom = 139.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.169208299846, Press = 0.985988311137874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1129000 -9062.4489 -9062.4489 -9214.3056 -9214.3056 293.77697 293.77697 94166.021 94166.021 -3400.0142 -3400.0142 1130000 -9064.0543 -9064.0543 -9216.8891 -9216.8891 295.66937 295.66937 94238.516 94238.516 -3285.8538 -3285.8538 Loop time of 20.4343 on 1 procs for 1000 steps with 4000 atoms Performance: 4.228 ns/day, 5.676 hours/ns, 48.937 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.213 | 20.213 | 20.213 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045665 | 0.045665 | 0.045665 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15591 | 0.15591 | 0.15591 | 0.0 | 0.76 Other | | 0.01984 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555976 ave 555976 max 555976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555976 Ave neighs/atom = 138.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.169211423829, Press = 0.987260924413139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1130000 -9064.0543 -9064.0543 -9216.8891 -9216.8891 295.66937 295.66937 94238.516 94238.516 -3285.8538 -3285.8538 1131000 -9071.6986 -9071.6986 -9217.0254 -9217.0254 281.14459 281.14459 94129.879 94129.879 862.12935 862.12935 Loop time of 20.2523 on 1 procs for 1000 steps with 4000 atoms Performance: 4.266 ns/day, 5.626 hours/ns, 49.377 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.033 | 20.033 | 20.033 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04523 | 0.04523 | 0.04523 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15456 | 0.15456 | 0.15456 | 0.0 | 0.76 Other | | 0.01973 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555562 ave 555562 max 555562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555562 Ave neighs/atom = 138.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.168125414883, Press = 0.95963752358673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1131000 -9071.6986 -9071.6986 -9217.0254 -9217.0254 281.14459 281.14459 94129.879 94129.879 862.12935 862.12935 1132000 -9060.5743 -9060.5743 -9212.0842 -9212.0842 293.10625 293.10625 94137.793 94137.793 -143.24897 -143.24897 Loop time of 20.143 on 1 procs for 1000 steps with 4000 atoms Performance: 4.289 ns/day, 5.595 hours/ns, 49.645 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.911 | 19.911 | 19.911 | 0.0 | 98.85 Neigh | 0.013187 | 0.013187 | 0.013187 | 0.0 | 0.07 Comm | 0.045136 | 0.045136 | 0.045136 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15449 | 0.15449 | 0.15449 | 0.0 | 0.77 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556246 ave 556246 max 556246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556246 Ave neighs/atom = 139.061 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.167902539436, Press = 0.967121959961121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1132000 -9060.5743 -9060.5743 -9212.0842 -9212.0842 293.10625 293.10625 94137.793 94137.793 -143.24897 -143.24897 1133000 -9062.0309 -9062.0309 -9215.3672 -9215.3672 296.63941 296.63941 94211.178 94211.178 763.62557 763.62557 Loop time of 20.3033 on 1 procs for 1000 steps with 4000 atoms Performance: 4.255 ns/day, 5.640 hours/ns, 49.253 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.068 | 20.068 | 20.068 | 0.0 | 98.84 Neigh | 0.01411 | 0.01411 | 0.01411 | 0.0 | 0.07 Comm | 0.045847 | 0.045847 | 0.045847 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15549 | 0.15549 | 0.15549 | 0.0 | 0.77 Other | | 0.01964 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556436 ave 556436 max 556436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556436 Ave neighs/atom = 139.109 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.167578864548, Press = 0.975021377198188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1133000 -9062.0309 -9062.0309 -9215.3672 -9215.3672 296.63941 296.63941 94211.178 94211.178 763.62557 763.62557 1134000 -9069.3322 -9069.3322 -9217.4821 -9217.4821 286.60617 286.60617 94128.278 94128.278 1468.4953 1468.4953 Loop time of 20.0189 on 1 procs for 1000 steps with 4000 atoms Performance: 4.316 ns/day, 5.561 hours/ns, 49.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.8 | 19.8 | 19.8 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045099 | 0.045099 | 0.045099 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15419 | 0.15419 | 0.15419 | 0.0 | 0.77 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555876 ave 555876 max 555876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555876 Ave neighs/atom = 138.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.167063320334, Press = 0.977256214563719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1134000 -9069.3322 -9069.3322 -9217.4821 -9217.4821 286.60617 286.60617 94128.278 94128.278 1468.4953 1468.4953 1135000 -9063.3281 -9063.3281 -9215.6437 -9215.6437 294.66485 294.66485 94153.86 94153.86 1022.4742 1022.4742 Loop time of 19.4064 on 1 procs for 1000 steps with 4000 atoms Performance: 4.452 ns/day, 5.391 hours/ns, 51.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.191 | 19.191 | 19.191 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044169 | 0.044169 | 0.044169 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15205 | 0.15205 | 0.15205 | 0.0 | 0.78 Other | | 0.01948 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556450 ave 556450 max 556450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556450 Ave neighs/atom = 139.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165517791734, Press = 0.973496966711294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1135000 -9063.3281 -9063.3281 -9215.6437 -9215.6437 294.66485 294.66485 94153.86 94153.86 1022.4742 1022.4742 1136000 -9067.0129 -9067.0129 -9216.9898 -9216.9898 290.14044 290.14044 94165.349 94165.349 759.64385 759.64385 Loop time of 20.2746 on 1 procs for 1000 steps with 4000 atoms Performance: 4.261 ns/day, 5.632 hours/ns, 49.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.055 | 20.055 | 20.055 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04529 | 0.04529 | 0.04529 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15493 | 0.15493 | 0.15493 | 0.0 | 0.76 Other | | 0.01963 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556288 ave 556288 max 556288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556288 Ave neighs/atom = 139.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.166028359734, Press = 0.989604949540135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1136000 -9067.0129 -9067.0129 -9216.9898 -9216.9898 290.14044 290.14044 94165.349 94165.349 759.64385 759.64385 1137000 -9062.1439 -9062.1439 -9213.5369 -9213.5369 292.88003 292.88003 94226.872 94226.872 -608.57498 -608.57498 Loop time of 19.9422 on 1 procs for 1000 steps with 4000 atoms Performance: 4.333 ns/day, 5.540 hours/ns, 50.145 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.724 | 19.724 | 19.724 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045108 | 0.045108 | 0.045108 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.77 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556166 ave 556166 max 556166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556166 Ave neighs/atom = 139.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.167174493011, Press = 0.954867901968516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1137000 -9062.1439 -9062.1439 -9213.5369 -9213.5369 292.88003 292.88003 94226.872 94226.872 -608.57498 -608.57498 1138000 -9063.412 -9063.412 -9213.0112 -9213.0112 289.40978 289.40978 94163.236 94163.236 635.26944 635.26944 Loop time of 19.9876 on 1 procs for 1000 steps with 4000 atoms Performance: 4.323 ns/day, 5.552 hours/ns, 50.031 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.769 | 19.769 | 19.769 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044885 | 0.044885 | 0.044885 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15389 | 0.15389 | 0.15389 | 0.0 | 0.77 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555556 ave 555556 max 555556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555556 Ave neighs/atom = 138.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.167859627047, Press = 0.97793859344931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1138000 -9063.412 -9063.412 -9213.0112 -9213.0112 289.40978 289.40978 94163.236 94163.236 635.26944 635.26944 1139000 -9063.9857 -9063.9857 -9215.992 -9215.992 294.06648 294.06648 94156.734 94156.734 1800.7184 1800.7184 Loop time of 19.8935 on 1 procs for 1000 steps with 4000 atoms Performance: 4.343 ns/day, 5.526 hours/ns, 50.268 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.658 | 19.658 | 19.658 | 0.0 | 98.82 Neigh | 0.017702 | 0.017702 | 0.017702 | 0.0 | 0.09 Comm | 0.044512 | 0.044512 | 0.044512 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15391 | 0.15391 | 0.15391 | 0.0 | 0.77 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556290 ave 556290 max 556290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556290 Ave neighs/atom = 139.072 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.168918046151, Press = 0.979262403035574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1139000 -9063.9857 -9063.9857 -9215.992 -9215.992 294.06648 294.06648 94156.734 94156.734 1800.7184 1800.7184 1140000 -9071.1272 -9071.1272 -9219.9672 -9219.9672 287.94118 287.94118 94120.295 94120.295 372.93102 372.93102 Loop time of 19.8464 on 1 procs for 1000 steps with 4000 atoms Performance: 4.353 ns/day, 5.513 hours/ns, 50.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.629 | 19.629 | 19.629 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044626 | 0.044626 | 0.044626 | 0.0 | 0.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.77 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556118 ave 556118 max 556118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556118 Ave neighs/atom = 139.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.16755504778, Press = 0.954489113500156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1140000 -9071.1272 -9071.1272 -9219.9672 -9219.9672 287.94118 287.94118 94120.295 94120.295 372.93102 372.93102 1141000 -9062.0436 -9062.0436 -9216.5194 -9216.5194 298.84386 298.84386 94245.722 94245.722 -2212.5972 -2212.5972 Loop time of 19.4902 on 1 procs for 1000 steps with 4000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.308 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.275 | 19.275 | 19.275 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044039 | 0.044039 | 0.044039 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.78 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556232 ave 556232 max 556232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556232 Ave neighs/atom = 139.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165811665203, Press = 0.952525030418384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1141000 -9062.0436 -9062.0436 -9216.5194 -9216.5194 298.84386 298.84386 94245.722 94245.722 -2212.5972 -2212.5972 1142000 -9068.097 -9068.097 -9216.5767 -9216.5767 287.24409 287.24409 94227.631 94227.631 -738.44322 -738.44322 Loop time of 20.2926 on 1 procs for 1000 steps with 4000 atoms Performance: 4.258 ns/day, 5.637 hours/ns, 49.279 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.072 | 20.072 | 20.072 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045372 | 0.045372 | 0.045372 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15518 | 0.15518 | 0.15518 | 0.0 | 0.76 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555400 ave 555400 max 555400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555400 Ave neighs/atom = 138.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165276821879, Press = 0.963326842563827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1142000 -9068.097 -9068.097 -9216.5767 -9216.5767 287.24409 287.24409 94227.631 94227.631 -738.44322 -738.44322 1143000 -9061.6665 -9061.6665 -9213.9508 -9213.9508 294.60424 294.60424 94154.406 94154.406 1510.7627 1510.7627 Loop time of 19.4626 on 1 procs for 1000 steps with 4000 atoms Performance: 4.439 ns/day, 5.406 hours/ns, 51.381 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.247 | 19.247 | 19.247 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044355 | 0.044355 | 0.044355 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.152 | 0.152 | 0.152 | 0.0 | 0.78 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555462 ave 555462 max 555462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555462 Ave neighs/atom = 138.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.164442709635, Press = 0.960199126437057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1143000 -9061.6665 -9061.6665 -9213.9508 -9213.9508 294.60424 294.60424 94154.406 94154.406 1510.7627 1510.7627 1144000 -9065.9772 -9065.9772 -9215.4914 -9215.4914 289.24549 289.24549 94195.986 94195.986 -66.687996 -66.687996 Loop time of 20.1222 on 1 procs for 1000 steps with 4000 atoms Performance: 4.294 ns/day, 5.589 hours/ns, 49.696 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.903 | 19.903 | 19.903 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045208 | 0.045208 | 0.045208 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15476 | 0.15476 | 0.15476 | 0.0 | 0.77 Other | | 0.0195 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556168 ave 556168 max 556168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556168 Ave neighs/atom = 139.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.16335995504, Press = 0.96214154589343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1144000 -9065.9772 -9065.9772 -9215.4914 -9215.4914 289.24549 289.24549 94195.986 94195.986 -66.687996 -66.687996 1145000 -9061.0343 -9061.0343 -9214.519 -9214.519 296.92661 296.92661 94213.503 94213.503 260.11751 260.11751 Loop time of 19.6765 on 1 procs for 1000 steps with 4000 atoms Performance: 4.391 ns/day, 5.466 hours/ns, 50.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.458 | 19.458 | 19.458 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044927 | 0.044927 | 0.044927 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.1537 | 0.1537 | 0.1537 | 0.0 | 0.78 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556026 ave 556026 max 556026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556026 Ave neighs/atom = 139.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.162504028656, Press = 0.930629513717751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1145000 -9061.0343 -9061.0343 -9214.519 -9214.519 296.92661 296.92661 94213.503 94213.503 260.11751 260.11751 1146000 -9064.9332 -9064.9332 -9213.8244 -9213.8244 288.04012 288.04012 94166.226 94166.226 -2119.1916 -2119.1916 Loop time of 20.2245 on 1 procs for 1000 steps with 4000 atoms Performance: 4.272 ns/day, 5.618 hours/ns, 49.445 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.005 | 20.005 | 20.005 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045195 | 0.045195 | 0.045195 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15457 | 0.15457 | 0.15457 | 0.0 | 0.76 Other | | 0.01968 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555684 ave 555684 max 555684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555684 Ave neighs/atom = 138.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.16295146722, Press = 0.921443565314538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1146000 -9064.9332 -9064.9332 -9213.8244 -9213.8244 288.04012 288.04012 94166.226 94166.226 -2119.1916 -2119.1916 1147000 -9062.5378 -9062.5378 -9217.0623 -9217.0623 298.93819 298.93819 94181.779 94181.779 -1353.5842 -1353.5842 Loop time of 19.6619 on 1 procs for 1000 steps with 4000 atoms Performance: 4.394 ns/day, 5.462 hours/ns, 50.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.432 | 19.432 | 19.432 | 0.0 | 98.83 Neigh | 0.012961 | 0.012961 | 0.012961 | 0.0 | 0.07 Comm | 0.044851 | 0.044851 | 0.044851 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15291 | 0.15291 | 0.15291 | 0.0 | 0.78 Other | | 0.01933 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556010 ave 556010 max 556010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556010 Ave neighs/atom = 139.002 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.164677730126, Press = 0.946040278395256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1147000 -9062.5378 -9062.5378 -9217.0623 -9217.0623 298.93819 298.93819 94181.779 94181.779 -1353.5842 -1353.5842 1148000 -9065.0487 -9065.0487 -9216.7454 -9216.7454 293.46769 293.46769 94175.588 94175.588 98.889702 98.889702 Loop time of 19.6894 on 1 procs for 1000 steps with 4000 atoms Performance: 4.388 ns/day, 5.469 hours/ns, 50.789 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.472 | 19.472 | 19.472 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04498 | 0.04498 | 0.04498 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15327 | 0.15327 | 0.15327 | 0.0 | 0.78 Other | | 0.01926 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555776 ave 555776 max 555776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555776 Ave neighs/atom = 138.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.164296517283, Press = 0.961412317544764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1148000 -9065.0487 -9065.0487 -9216.7454 -9216.7454 293.46769 293.46769 94175.588 94175.588 98.889702 98.889702 1149000 -9063.8628 -9063.8628 -9213.8204 -9213.8204 290.10298 290.10298 94134.174 94134.174 818.88171 818.88171 Loop time of 19.9721 on 1 procs for 1000 steps with 4000 atoms Performance: 4.326 ns/day, 5.548 hours/ns, 50.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.753 | 19.753 | 19.753 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044818 | 0.044818 | 0.044818 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15449 | 0.15449 | 0.15449 | 0.0 | 0.77 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556146 ave 556146 max 556146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556146 Ave neighs/atom = 139.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.164071605828, Press = 0.938474734516296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1149000 -9063.8628 -9063.8628 -9213.8204 -9213.8204 290.10298 290.10298 94134.174 94134.174 818.88171 818.88171 1150000 -9064.1698 -9064.1698 -9215.5833 -9215.5833 292.9197 292.9197 94128.429 94128.429 3606.0881 3606.0881 Loop time of 20.6912 on 1 procs for 1000 steps with 4000 atoms Performance: 4.176 ns/day, 5.748 hours/ns, 48.330 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.469 | 20.469 | 20.469 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045987 | 0.045987 | 0.045987 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15658 | 0.15658 | 0.15658 | 0.0 | 0.76 Other | | 0.02008 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556210 ave 556210 max 556210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556210 Ave neighs/atom = 139.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.164485120852, Press = 0.972898970167193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1150000 -9064.1698 -9064.1698 -9215.5833 -9215.5833 292.9197 292.9197 94128.429 94128.429 3606.0881 3606.0881 1151000 -9062.2108 -9062.2108 -9213.0498 -9213.0498 291.80833 291.80833 94200.244 94200.244 -1148.8394 -1148.8394 Loop time of 19.8894 on 1 procs for 1000 steps with 4000 atoms Performance: 4.344 ns/day, 5.525 hours/ns, 50.278 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.671 | 19.671 | 19.671 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044756 | 0.044756 | 0.044756 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15359 | 0.15359 | 0.15359 | 0.0 | 0.77 Other | | 0.01959 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556508 ave 556508 max 556508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556508 Ave neighs/atom = 139.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.164484091792, Press = 0.937011162151944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1151000 -9062.2108 -9062.2108 -9213.0498 -9213.0498 291.80833 291.80833 94200.244 94200.244 -1148.8394 -1148.8394 1152000 -9065.4526 -9065.4526 -9217.6854 -9217.6854 294.50477 294.50477 94157.342 94157.342 1257.694 1257.694 Loop time of 19.9233 on 1 procs for 1000 steps with 4000 atoms Performance: 4.337 ns/day, 5.534 hours/ns, 50.193 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.705 | 19.705 | 19.705 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044699 | 0.044699 | 0.044699 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15362 | 0.15362 | 0.15362 | 0.0 | 0.77 Other | | 0.01983 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555744 ave 555744 max 555744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555744 Ave neighs/atom = 138.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165021412376, Press = 0.960454223691207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1152000 -9065.4526 -9065.4526 -9217.6854 -9217.6854 294.50477 294.50477 94157.342 94157.342 1257.694 1257.694 1153000 -9062.0939 -9062.0939 -9215.7724 -9215.7724 297.30154 297.30154 94115.963 94115.963 403.93171 403.93171 Loop time of 20.4549 on 1 procs for 1000 steps with 4000 atoms Performance: 4.224 ns/day, 5.682 hours/ns, 48.888 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.233 | 20.233 | 20.233 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04546 | 0.04546 | 0.04546 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15631 | 0.15631 | 0.15631 | 0.0 | 0.76 Other | | 0.01988 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556392 ave 556392 max 556392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556392 Ave neighs/atom = 139.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165615499985, Press = 0.948492396931939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1153000 -9062.0939 -9062.0939 -9215.7724 -9215.7724 297.30154 297.30154 94115.963 94115.963 403.93171 403.93171 1154000 -9066.2431 -9066.2431 -9218.0053 -9218.0053 293.59429 293.59429 94145.429 94145.429 -22.856335 -22.856335 Loop time of 19.9027 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.529 hours/ns, 50.244 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.684 | 19.684 | 19.684 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045156 | 0.045156 | 0.045156 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.78 Other | | 0.01954 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556410 ave 556410 max 556410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556410 Ave neighs/atom = 139.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165766978691, Press = 0.961129419581315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1154000 -9066.2431 -9066.2431 -9218.0053 -9218.0053 293.59429 293.59429 94145.429 94145.429 -22.856335 -22.856335 1155000 -9067.9862 -9067.9862 -9216.377 -9216.377 287.07201 287.07201 94188.64 94188.64 -1081.1853 -1081.1853 Loop time of 20.4377 on 1 procs for 1000 steps with 4000 atoms Performance: 4.227 ns/day, 5.677 hours/ns, 48.929 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.217 | 20.217 | 20.217 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045357 | 0.045357 | 0.045357 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15587 | 0.15587 | 0.15587 | 0.0 | 0.76 Other | | 0.01988 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556450 ave 556450 max 556450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556450 Ave neighs/atom = 139.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165891790364, Press = 0.924306818363948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1155000 -9067.9862 -9067.9862 -9216.377 -9216.377 287.07201 287.07201 94188.64 94188.64 -1081.1853 -1081.1853 1156000 -9063.3798 -9063.3798 -9215.8013 -9215.8013 294.86976 294.86976 94138.679 94138.679 180.55884 180.55884 Loop time of 20.1651 on 1 procs for 1000 steps with 4000 atoms Performance: 4.285 ns/day, 5.601 hours/ns, 49.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.944 | 19.944 | 19.944 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04593 | 0.04593 | 0.04593 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15501 | 0.15501 | 0.15501 | 0.0 | 0.77 Other | | 0.0197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556034 ave 556034 max 556034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556034 Ave neighs/atom = 139.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.164201487695, Press = 0.947135754191574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1156000 -9063.3798 -9063.3798 -9215.8013 -9215.8013 294.86976 294.86976 94138.679 94138.679 180.55884 180.55884 1157000 -9068.4985 -9068.4985 -9219.4669 -9219.4669 292.05862 292.05862 94141.048 94141.048 342.36398 342.36398 Loop time of 20.0066 on 1 procs for 1000 steps with 4000 atoms Performance: 4.319 ns/day, 5.557 hours/ns, 49.983 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.788 | 19.788 | 19.788 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044741 | 0.044741 | 0.044741 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15429 | 0.15429 | 0.15429 | 0.0 | 0.77 Other | | 0.01963 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556534 ave 556534 max 556534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556534 Ave neighs/atom = 139.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.163074163355, Press = 0.935919811954059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1157000 -9068.4985 -9068.4985 -9219.4669 -9219.4669 292.05862 292.05862 94141.048 94141.048 342.36398 342.36398 1158000 -9064.7078 -9064.7078 -9214.1736 -9214.1736 289.15183 289.15183 94118.161 94118.161 -584.25268 -584.25268 Loop time of 20.3381 on 1 procs for 1000 steps with 4000 atoms Performance: 4.248 ns/day, 5.649 hours/ns, 49.169 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.116 | 20.116 | 20.116 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045601 | 0.045601 | 0.045601 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15564 | 0.15564 | 0.15564 | 0.0 | 0.77 Other | | 0.02032 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556154 ave 556154 max 556154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556154 Ave neighs/atom = 139.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.162958762032, Press = 0.927579885154256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1158000 -9064.7078 -9064.7078 -9214.1736 -9214.1736 289.15183 289.15183 94118.161 94118.161 -584.25268 -584.25268 1159000 -9063.2098 -9063.2098 -9215.5884 -9215.5884 294.78657 294.78657 94146.866 94146.866 -481.80432 -481.80432 Loop time of 19.5797 on 1 procs for 1000 steps with 4000 atoms Performance: 4.413 ns/day, 5.439 hours/ns, 51.073 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.362 | 19.362 | 19.362 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044647 | 0.044647 | 0.044647 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15335 | 0.15335 | 0.15335 | 0.0 | 0.78 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556508 ave 556508 max 556508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556508 Ave neighs/atom = 139.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.162504992159, Press = 0.928433893894268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1159000 -9063.2098 -9063.2098 -9215.5884 -9215.5884 294.78657 294.78657 94146.866 94146.866 -481.80432 -481.80432 1160000 -9070.517 -9070.517 -9217.653 -9217.653 284.64453 284.64453 94295.042 94295.042 -3242.9652 -3242.9652 Loop time of 19.9632 on 1 procs for 1000 steps with 4000 atoms Performance: 4.328 ns/day, 5.545 hours/ns, 50.092 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.746 | 19.746 | 19.746 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044578 | 0.044578 | 0.044578 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.77 Other | | 0.0194 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556500 ave 556500 max 556500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556500 Ave neighs/atom = 139.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.161238525234, Press = 0.917549743740463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1160000 -9070.517 -9070.517 -9217.653 -9217.653 284.64453 284.64453 94295.042 94295.042 -3242.9652 -3242.9652 1161000 -9061.6649 -9061.6649 -9215.2573 -9215.2573 297.13485 297.13485 94250.891 94250.891 -1630.8217 -1630.8217 Loop time of 19.8511 on 1 procs for 1000 steps with 4000 atoms Performance: 4.352 ns/day, 5.514 hours/ns, 50.375 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.633 | 19.633 | 19.633 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044902 | 0.044902 | 0.044902 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15354 | 0.15354 | 0.15354 | 0.0 | 0.77 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555496 ave 555496 max 555496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555496 Ave neighs/atom = 138.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.160639945557, Press = 0.931616754167527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1161000 -9061.6649 -9061.6649 -9215.2573 -9215.2573 297.13485 297.13485 94250.891 94250.891 -1630.8217 -1630.8217 1162000 -9062.4902 -9062.4902 -9216.7673 -9216.7673 298.45941 298.45941 94215.252 94215.252 -118.81053 -118.81053 Loop time of 19.8081 on 1 procs for 1000 steps with 4000 atoms Performance: 4.362 ns/day, 5.502 hours/ns, 50.484 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.591 | 19.591 | 19.591 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044737 | 0.044737 | 0.044737 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15343 | 0.15343 | 0.15343 | 0.0 | 0.77 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555668 ave 555668 max 555668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555668 Ave neighs/atom = 138.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.160118778257, Press = 0.959333818942199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1162000 -9062.4902 -9062.4902 -9216.7673 -9216.7673 298.45941 298.45941 94215.252 94215.252 -118.81053 -118.81053 1163000 -9061.7668 -9061.7668 -9215.8599 -9215.8599 298.10354 298.10354 94135.006 94135.006 1710.259 1710.259 Loop time of 19.7496 on 1 procs for 1000 steps with 4000 atoms Performance: 4.375 ns/day, 5.486 hours/ns, 50.634 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.532 | 19.532 | 19.532 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044671 | 0.044671 | 0.044671 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15316 | 0.15316 | 0.15316 | 0.0 | 0.78 Other | | 0.0194 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556110 ave 556110 max 556110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556110 Ave neighs/atom = 139.028 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.15867148185, Press = 0.945482330687613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1163000 -9061.7668 -9061.7668 -9215.8599 -9215.8599 298.10354 298.10354 94135.006 94135.006 1710.259 1710.259 1164000 -9069.1443 -9069.1443 -9220.5839 -9220.5839 292.97016 292.97016 94164.774 94164.774 -2009.1987 -2009.1987 Loop time of 20.1747 on 1 procs for 1000 steps with 4000 atoms Performance: 4.283 ns/day, 5.604 hours/ns, 49.567 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.957 | 19.957 | 19.957 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044909 | 0.044909 | 0.044909 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15383 | 0.15383 | 0.15383 | 0.0 | 0.76 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556532 ave 556532 max 556532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556532 Ave neighs/atom = 139.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.157821416275, Press = 0.926514354608569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1164000 -9069.1443 -9069.1443 -9220.5839 -9220.5839 292.97016 292.97016 94164.774 94164.774 -2009.1987 -2009.1987 1165000 -9064.1042 -9064.1042 -9216.4632 -9216.4632 294.74879 294.74879 94191.904 94191.904 706.94015 706.94015 Loop time of 20.4342 on 1 procs for 1000 steps with 4000 atoms Performance: 4.228 ns/day, 5.676 hours/ns, 48.938 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.213 | 20.213 | 20.213 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045334 | 0.045334 | 0.045334 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15574 | 0.15574 | 0.15574 | 0.0 | 0.76 Other | | 0.01974 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556028 ave 556028 max 556028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556028 Ave neighs/atom = 139.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.155885527724, Press = 0.962495701365925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1165000 -9064.1042 -9064.1042 -9216.4632 -9216.4632 294.74879 294.74879 94191.904 94191.904 706.94015 706.94015 1166000 -9070.9107 -9070.9107 -9219.2122 -9219.2122 286.89921 286.89921 94187.79 94187.79 2737.0089 2737.0089 Loop time of 20.1587 on 1 procs for 1000 steps with 4000 atoms Performance: 4.286 ns/day, 5.600 hours/ns, 49.606 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.939 | 19.939 | 19.939 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045237 | 0.045237 | 0.045237 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15461 | 0.15461 | 0.15461 | 0.0 | 0.77 Other | | 0.01959 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556208 ave 556208 max 556208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556208 Ave neighs/atom = 139.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.155114622661, Press = 0.967316070975503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1166000 -9070.9107 -9070.9107 -9219.2122 -9219.2122 286.89921 286.89921 94187.79 94187.79 2737.0089 2737.0089 1167000 -9064.9938 -9064.9938 -9215.5681 -9215.5681 291.29612 291.29612 94191.876 94191.876 1167.5288 1167.5288 Loop time of 20.198 on 1 procs for 1000 steps with 4000 atoms Performance: 4.278 ns/day, 5.611 hours/ns, 49.510 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.978 | 19.978 | 19.978 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04536 | 0.04536 | 0.04536 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15508 | 0.15508 | 0.15508 | 0.0 | 0.77 Other | | 0.01964 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556034 ave 556034 max 556034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556034 Ave neighs/atom = 139.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154194739817, Press = 0.930086354138305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1167000 -9064.9938 -9064.9938 -9215.5681 -9215.5681 291.29612 291.29612 94191.876 94191.876 1167.5288 1167.5288 1168000 -9065.9533 -9065.9533 -9216.4892 -9216.4892 291.22193 291.22193 94252.545 94252.545 212.22005 212.22005 Loop time of 20.4579 on 1 procs for 1000 steps with 4000 atoms Performance: 4.223 ns/day, 5.683 hours/ns, 48.881 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.217 | 20.217 | 20.217 | 0.0 | 98.82 Neigh | 0.018999 | 0.018999 | 0.018999 | 0.0 | 0.09 Comm | 0.045825 | 0.045825 | 0.045825 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15578 | 0.15578 | 0.15578 | 0.0 | 0.76 Other | | 0.01973 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556436 ave 556436 max 556436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556436 Ave neighs/atom = 139.109 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154405708384, Press = 0.944456396879646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1168000 -9065.9533 -9065.9533 -9216.4892 -9216.4892 291.22193 291.22193 94252.545 94252.545 212.22005 212.22005 1169000 -9070.4699 -9070.4699 -9220.8874 -9220.8874 290.99286 290.99286 94209.44 94209.44 143.12501 143.12501 Loop time of 20.0219 on 1 procs for 1000 steps with 4000 atoms Performance: 4.315 ns/day, 5.562 hours/ns, 49.945 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.803 | 19.803 | 19.803 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044962 | 0.044962 | 0.044962 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15428 | 0.15428 | 0.15428 | 0.0 | 0.77 Other | | 0.01963 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555836 ave 555836 max 555836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555836 Ave neighs/atom = 138.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.155003545938, Press = 0.957575069268365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1169000 -9070.4699 -9070.4699 -9220.8874 -9220.8874 290.99286 290.99286 94209.44 94209.44 143.12501 143.12501 1170000 -9066.1382 -9066.1382 -9218.061 -9218.061 293.90504 293.90504 94226.284 94226.284 -640.31047 -640.31047 Loop time of 19.8665 on 1 procs for 1000 steps with 4000 atoms Performance: 4.349 ns/day, 5.518 hours/ns, 50.336 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.648 | 19.648 | 19.648 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044819 | 0.044819 | 0.044819 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1537 | 0.1537 | 0.1537 | 0.0 | 0.77 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556174 ave 556174 max 556174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556174 Ave neighs/atom = 139.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154469272818, Press = 0.95262961840435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1170000 -9066.1382 -9066.1382 -9218.061 -9218.061 293.90504 293.90504 94226.284 94226.284 -640.31047 -640.31047 1171000 -9071.0625 -9071.0625 -9219.2469 -9219.2469 286.6728 286.6728 94279.663 94279.663 -2789.7422 -2789.7422 Loop time of 20.0041 on 1 procs for 1000 steps with 4000 atoms Performance: 4.319 ns/day, 5.557 hours/ns, 49.990 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.786 | 19.786 | 19.786 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045007 | 0.045007 | 0.045007 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1539 | 0.1539 | 0.1539 | 0.0 | 0.77 Other | | 0.01951 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556022 ave 556022 max 556022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556022 Ave neighs/atom = 139.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.153034030926, Press = 0.941474416376004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1171000 -9071.0625 -9071.0625 -9219.2469 -9219.2469 286.6728 286.6728 94279.663 94279.663 -2789.7422 -2789.7422 1172000 -9067.5985 -9067.5985 -9218.7808 -9218.7808 292.47242 292.47242 94208.005 94208.005 -953.70738 -953.70738 Loop time of 19.7091 on 1 procs for 1000 steps with 4000 atoms Performance: 4.384 ns/day, 5.475 hours/ns, 50.738 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.491 | 19.491 | 19.491 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044894 | 0.044894 | 0.044894 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1536 | 0.1536 | 0.1536 | 0.0 | 0.78 Other | | 0.0194 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555598 ave 555598 max 555598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555598 Ave neighs/atom = 138.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.153654652507, Press = 0.917928843826204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1172000 -9067.5985 -9067.5985 -9218.7808 -9218.7808 292.47242 292.47242 94208.005 94208.005 -953.70738 -953.70738 1173000 -9061.8839 -9061.8839 -9217.503 -9217.503 301.05572 301.05572 94236.433 94236.433 1869.2997 1869.2997 Loop time of 19.7711 on 1 procs for 1000 steps with 4000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.579 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.553 | 19.553 | 19.553 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045251 | 0.045251 | 0.045251 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15386 | 0.15386 | 0.15386 | 0.0 | 0.78 Other | | 0.01939 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556160 ave 556160 max 556160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556160 Ave neighs/atom = 139.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154463288395, Press = 0.945413684283913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1173000 -9061.8839 -9061.8839 -9217.503 -9217.503 301.05572 301.05572 94236.433 94236.433 1869.2997 1869.2997 1174000 -9068.1193 -9068.1193 -9217.731 -9217.731 289.43413 289.43413 94167.11 94167.11 -1078.2369 -1078.2369 Loop time of 20.4914 on 1 procs for 1000 steps with 4000 atoms Performance: 4.216 ns/day, 5.692 hours/ns, 48.801 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.269 | 20.269 | 20.269 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046824 | 0.046824 | 0.046824 | 0.0 | 0.23 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.15596 | 0.15596 | 0.15596 | 0.0 | 0.76 Other | | 0.01979 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555938 ave 555938 max 555938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555938 Ave neighs/atom = 138.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154776029733, Press = 0.934792545949916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1174000 -9068.1193 -9068.1193 -9217.731 -9217.731 289.43413 289.43413 94167.11 94167.11 -1078.2369 -1078.2369 1175000 -9069.3729 -9069.3729 -9221.9704 -9221.9704 295.21035 295.21035 94205.847 94205.847 -294.8959 -294.8959 Loop time of 20.1254 on 1 procs for 1000 steps with 4000 atoms Performance: 4.293 ns/day, 5.590 hours/ns, 49.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.906 | 19.906 | 19.906 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045019 | 0.045019 | 0.045019 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15503 | 0.15503 | 0.15503 | 0.0 | 0.77 Other | | 0.01971 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556418 ave 556418 max 556418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556418 Ave neighs/atom = 139.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154599522027, Press = 0.931977343923372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1175000 -9069.3729 -9069.3729 -9221.9704 -9221.9704 295.21035 295.21035 94205.847 94205.847 -294.8959 -294.8959 1176000 -9060.0951 -9060.0951 -9210.9326 -9210.9326 291.80537 291.80537 94290.215 94290.215 -93.143223 -93.143223 Loop time of 20.4432 on 1 procs for 1000 steps with 4000 atoms Performance: 4.226 ns/day, 5.679 hours/ns, 48.916 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.222 | 20.222 | 20.222 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04541 | 0.04541 | 0.04541 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1557 | 0.1557 | 0.1557 | 0.0 | 0.76 Other | | 0.01959 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556128 ave 556128 max 556128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556128 Ave neighs/atom = 139.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154808528274, Press = 0.926978257926413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1176000 -9060.0951 -9060.0951 -9210.9326 -9210.9326 291.80537 291.80537 94290.215 94290.215 -93.143223 -93.143223 1177000 -9068.6861 -9068.6861 -9219.4311 -9219.4311 291.62639 291.62639 94226.716 94226.716 -978.79288 -978.79288 Loop time of 19.6922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.388 ns/day, 5.470 hours/ns, 50.782 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.457 | 19.457 | 19.457 | 0.0 | 98.81 Neigh | 0.018662 | 0.018662 | 0.018662 | 0.0 | 0.09 Comm | 0.044682 | 0.044682 | 0.044682 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15257 | 0.15257 | 0.15257 | 0.0 | 0.77 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556630 ave 556630 max 556630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556630 Ave neighs/atom = 139.157 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.156091563213, Press = 0.940046457101642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1177000 -9068.6861 -9068.6861 -9219.4311 -9219.4311 291.62639 291.62639 94226.716 94226.716 -978.79288 -978.79288 1178000 -9068.8492 -9068.8492 -9220.7978 -9220.7978 293.95483 293.95483 94309.47 94309.47 -1895.7643 -1895.7643 Loop time of 20.251 on 1 procs for 1000 steps with 4000 atoms Performance: 4.266 ns/day, 5.625 hours/ns, 49.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.031 | 20.031 | 20.031 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04512 | 0.04512 | 0.04512 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15562 | 0.15562 | 0.15562 | 0.0 | 0.77 Other | | 0.01968 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556092 ave 556092 max 556092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556092 Ave neighs/atom = 139.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.15713722093, Press = 0.927504563732169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1178000 -9068.8492 -9068.8492 -9220.7978 -9220.7978 293.95483 293.95483 94309.47 94309.47 -1895.7643 -1895.7643 1179000 -9067.6442 -9067.6442 -9217.2565 -9217.2565 289.43503 289.43503 94276.422 94276.422 -1459.1165 -1459.1165 Loop time of 19.9087 on 1 procs for 1000 steps with 4000 atoms Performance: 4.340 ns/day, 5.530 hours/ns, 50.229 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.688 | 19.688 | 19.688 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044712 | 0.044712 | 0.044712 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.156 | 0.156 | 0.156 | 0.0 | 0.78 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555224 ave 555224 max 555224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555224 Ave neighs/atom = 138.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.158330769498, Press = 0.915445821259377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1179000 -9067.6442 -9067.6442 -9217.2565 -9217.2565 289.43503 289.43503 94276.422 94276.422 -1459.1165 -1459.1165 1180000 -9070.2184 -9070.2184 -9222.1392 -9222.1392 293.90113 293.90113 94276.032 94276.032 357.2707 357.2707 Loop time of 20.2304 on 1 procs for 1000 steps with 4000 atoms Performance: 4.271 ns/day, 5.620 hours/ns, 49.431 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.992 | 19.992 | 19.992 | 0.0 | 98.82 Neigh | 0.018915 | 0.018915 | 0.018915 | 0.0 | 0.09 Comm | 0.045443 | 0.045443 | 0.045443 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15424 | 0.15424 | 0.15424 | 0.0 | 0.76 Other | | 0.01946 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555938 ave 555938 max 555938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555938 Ave neighs/atom = 138.984 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.157161616704, Press = 0.940858744159735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1180000 -9070.2184 -9070.2184 -9222.1392 -9222.1392 293.90113 293.90113 94276.032 94276.032 357.2707 357.2707 1181000 -9066.922 -9066.922 -9216.8525 -9216.8525 290.05076 290.05076 94323.219 94323.219 2819.7341 2819.7341 Loop time of 19.8806 on 1 procs for 1000 steps with 4000 atoms Performance: 4.346 ns/day, 5.522 hours/ns, 50.300 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.662 | 19.662 | 19.662 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045096 | 0.045096 | 0.045096 | 0.0 | 0.23 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.15382 | 0.15382 | 0.15382 | 0.0 | 0.77 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555420 ave 555420 max 555420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555420 Ave neighs/atom = 138.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.156945242286, Press = 0.91952060216138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1181000 -9066.922 -9066.922 -9216.8525 -9216.8525 290.05076 290.05076 94323.219 94323.219 2819.7341 2819.7341 1182000 -9067.7059 -9067.7059 -9219.9807 -9219.9807 294.58596 294.58596 94278.834 94278.834 -2518.1858 -2518.1858 Loop time of 20.0303 on 1 procs for 1000 steps with 4000 atoms Performance: 4.313 ns/day, 5.564 hours/ns, 49.924 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.811 | 19.811 | 19.811 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045155 | 0.045155 | 0.045155 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15445 | 0.15445 | 0.15445 | 0.0 | 0.77 Other | | 0.01961 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555540 ave 555540 max 555540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555540 Ave neighs/atom = 138.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.156589579208, Press = 0.914685222799752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1182000 -9067.7059 -9067.7059 -9219.9807 -9219.9807 294.58596 294.58596 94278.834 94278.834 -2518.1858 -2518.1858 1183000 -9066.2237 -9066.2237 -9219.2827 -9219.2827 296.10308 296.10308 94284.974 94284.974 -968.90957 -968.90957 Loop time of 20.1962 on 1 procs for 1000 steps with 4000 atoms Performance: 4.278 ns/day, 5.610 hours/ns, 49.514 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.963 | 19.963 | 19.963 | 0.0 | 98.84 Neigh | 0.014574 | 0.014574 | 0.014574 | 0.0 | 0.07 Comm | 0.04525 | 0.04525 | 0.04525 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15411 | 0.15411 | 0.15411 | 0.0 | 0.76 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555674 ave 555674 max 555674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555674 Ave neighs/atom = 138.918 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.156389388771, Press = 0.933531973423459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1183000 -9066.2237 -9066.2237 -9219.2827 -9219.2827 296.10308 296.10308 94284.974 94284.974 -968.90957 -968.90957 1184000 -9068.9259 -9068.9259 -9221.5058 -9221.5058 295.17606 295.17606 94344.814 94344.814 -2212.7187 -2212.7187 Loop time of 20.0212 on 1 procs for 1000 steps with 4000 atoms Performance: 4.315 ns/day, 5.561 hours/ns, 49.947 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.802 | 19.802 | 19.802 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045055 | 0.045055 | 0.045055 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.77 Other | | 0.0196 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555624 ave 555624 max 555624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555624 Ave neighs/atom = 138.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.156168320576, Press = 0.914599905671348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1184000 -9068.9259 -9068.9259 -9221.5058 -9221.5058 295.17606 295.17606 94344.814 94344.814 -2212.7187 -2212.7187 1185000 -9072.135 -9072.135 -9222.1166 -9222.1166 290.1495 290.1495 94340.023 94340.023 -554.53499 -554.53499 Loop time of 19.7698 on 1 procs for 1000 steps with 4000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.552 | 19.552 | 19.552 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044923 | 0.044923 | 0.044923 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15317 | 0.15317 | 0.15317 | 0.0 | 0.77 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554940 ave 554940 max 554940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554940 Ave neighs/atom = 138.735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.155063933403, Press = 0.922942687435562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1185000 -9072.135 -9072.135 -9222.1166 -9222.1166 290.1495 290.1495 94340.023 94340.023 -554.53499 -554.53499 1186000 -9070.0366 -9070.0366 -9218.262 -9218.262 286.75211 286.75211 94288.801 94288.801 666.05387 666.05387 Loop time of 19.2444 on 1 procs for 1000 steps with 4000 atoms Performance: 4.490 ns/day, 5.346 hours/ns, 51.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.015 | 19.015 | 19.015 | 0.0 | 98.81 Neigh | 0.013327 | 0.013327 | 0.013327 | 0.0 | 0.07 Comm | 0.04471 | 0.04471 | 0.04471 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15171 | 0.15171 | 0.15171 | 0.0 | 0.79 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555500 ave 555500 max 555500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555500 Ave neighs/atom = 138.875 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154306206145, Press = 0.913321469056978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1186000 -9070.0366 -9070.0366 -9218.262 -9218.262 286.75211 286.75211 94288.801 94288.801 666.05387 666.05387 1187000 -9069.9429 -9069.9429 -9222.2696 -9222.2696 294.68626 294.68626 94255.168 94255.168 2052.4939 2052.4939 Loop time of 20.1263 on 1 procs for 1000 steps with 4000 atoms Performance: 4.293 ns/day, 5.591 hours/ns, 49.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.906 | 19.906 | 19.906 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044981 | 0.044981 | 0.044981 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15538 | 0.15538 | 0.15538 | 0.0 | 0.77 Other | | 0.01956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555814 ave 555814 max 555814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555814 Ave neighs/atom = 138.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.152560171748, Press = 0.941000493194864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1187000 -9069.9429 -9069.9429 -9222.2696 -9222.2696 294.68626 294.68626 94255.168 94255.168 2052.4939 2052.4939 1188000 -9072.8065 -9072.8065 -9223.0988 -9223.0988 290.75071 290.75071 94341.5 94341.5 -1657.63 -1657.63 Loop time of 20.0542 on 1 procs for 1000 steps with 4000 atoms Performance: 4.308 ns/day, 5.571 hours/ns, 49.865 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.836 | 19.836 | 19.836 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045083 | 0.045083 | 0.045083 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15383 | 0.15383 | 0.15383 | 0.0 | 0.77 Other | | 0.01955 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555914 ave 555914 max 555914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555914 Ave neighs/atom = 138.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.152129425084, Press = 0.921424832367237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1188000 -9072.8065 -9072.8065 -9223.0988 -9223.0988 290.75071 290.75071 94341.5 94341.5 -1657.63 -1657.63 1189000 -9072.1821 -9072.1821 -9222.8816 -9222.8816 291.53841 291.53841 94382.534 94382.534 -3663.9718 -3663.9718 Loop time of 19.7976 on 1 procs for 1000 steps with 4000 atoms Performance: 4.364 ns/day, 5.499 hours/ns, 50.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.55 | 19.55 | 19.55 | 0.0 | 98.75 Neigh | 0.030097 | 0.030097 | 0.030097 | 0.0 | 0.15 Comm | 0.045246 | 0.045246 | 0.045246 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15319 | 0.15319 | 0.15319 | 0.0 | 0.77 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555398 ave 555398 max 555398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555398 Ave neighs/atom = 138.85 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150614914749, Press = 0.895826608232048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1189000 -9072.1821 -9072.1821 -9222.8816 -9222.8816 291.53841 291.53841 94382.534 94382.534 -3663.9718 -3663.9718 1190000 -9073.0692 -9073.0692 -9223.4931 -9223.4931 291.00533 291.00533 94234.038 94234.038 2110.1986 2110.1986 Loop time of 20.0285 on 1 procs for 1000 steps with 4000 atoms Performance: 4.314 ns/day, 5.563 hours/ns, 49.929 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.809 | 19.809 | 19.809 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045225 | 0.045225 | 0.045225 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15451 | 0.15451 | 0.15451 | 0.0 | 0.77 Other | | 0.01974 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555024 ave 555024 max 555024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555024 Ave neighs/atom = 138.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.151902672537, Press = 0.929674478174019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1190000 -9073.0692 -9073.0692 -9223.4931 -9223.4931 291.00533 291.00533 94234.038 94234.038 2110.1986 2110.1986 1191000 -9069.1035 -9069.1035 -9221.2864 -9221.2864 294.40819 294.40819 94259.976 94259.976 1331.3872 1331.3872 Loop time of 20.0707 on 1 procs for 1000 steps with 4000 atoms Performance: 4.305 ns/day, 5.575 hours/ns, 49.824 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.839 | 19.839 | 19.839 | 0.0 | 98.84 Neigh | 0.012896 | 0.012896 | 0.012896 | 0.0 | 0.06 Comm | 0.045149 | 0.045149 | 0.045149 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15429 | 0.15429 | 0.15429 | 0.0 | 0.77 Other | | 0.01972 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554880 ave 554880 max 554880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554880 Ave neighs/atom = 138.72 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.152464198243, Press = 0.909725745721874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1191000 -9069.1035 -9069.1035 -9221.2864 -9221.2864 294.40819 294.40819 94259.976 94259.976 1331.3872 1331.3872 1192000 -9071.8524 -9071.8524 -9225.8754 -9225.8754 297.96786 297.96786 94374.389 94374.389 -2909.5479 -2909.5479 Loop time of 20.2423 on 1 procs for 1000 steps with 4000 atoms Performance: 4.268 ns/day, 5.623 hours/ns, 49.402 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.021 | 20.021 | 20.021 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045285 | 0.045285 | 0.045285 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15598 | 0.15598 | 0.15598 | 0.0 | 0.77 Other | | 0.02004 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555432 ave 555432 max 555432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555432 Ave neighs/atom = 138.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1525822041, Press = 0.910821495326254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1192000 -9071.8524 -9071.8524 -9225.8754 -9225.8754 297.96786 297.96786 94374.389 94374.389 -2909.5479 -2909.5479 1193000 -9083.7375 -9083.7375 -9230.4865 -9230.4865 283.8959 283.8959 94380.087 94380.087 -3509.7879 -3509.7879 Loop time of 19.7965 on 1 procs for 1000 steps with 4000 atoms Performance: 4.364 ns/day, 5.499 hours/ns, 50.514 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.565 | 19.565 | 19.565 | 0.0 | 98.83 Neigh | 0.013476 | 0.013476 | 0.013476 | 0.0 | 0.07 Comm | 0.045186 | 0.045186 | 0.045186 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15361 | 0.15361 | 0.15361 | 0.0 | 0.78 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555516 ave 555516 max 555516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555516 Ave neighs/atom = 138.879 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.15106295397, Press = 0.904727322803619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1193000 -9083.7375 -9083.7375 -9230.4865 -9230.4865 283.8959 283.8959 94380.087 94380.087 -3509.7879 -3509.7879 1194000 -9070.6595 -9070.6595 -9222.6457 -9222.6457 294.02756 294.02756 94275.518 94275.518 1237.0418 1237.0418 Loop time of 20.1392 on 1 procs for 1000 steps with 4000 atoms Performance: 4.290 ns/day, 5.594 hours/ns, 49.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.92 | 19.92 | 19.92 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045163 | 0.045163 | 0.045163 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15484 | 0.15484 | 0.15484 | 0.0 | 0.77 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555042 ave 555042 max 555042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555042 Ave neighs/atom = 138.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.149813337386, Press = 0.89459266132686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1194000 -9070.6595 -9070.6595 -9222.6457 -9222.6457 294.02756 294.02756 94275.518 94275.518 1237.0418 1237.0418 1195000 -9072.5491 -9072.5491 -9225.9645 -9225.9645 296.79245 296.79245 94272.832 94272.832 507.51231 507.51231 Loop time of 19.5119 on 1 procs for 1000 steps with 4000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.251 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.294 | 19.294 | 19.294 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044755 | 0.044755 | 0.044755 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15432 | 0.15432 | 0.15432 | 0.0 | 0.79 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555686 ave 555686 max 555686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555686 Ave neighs/atom = 138.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150396740345, Press = 0.930925554404362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1195000 -9072.5491 -9072.5491 -9225.9645 -9225.9645 296.79245 296.79245 94272.832 94272.832 507.51231 507.51231 1196000 -9070.3317 -9070.3317 -9223.2385 -9223.2385 295.80855 295.80855 94359.979 94359.979 -1191.2308 -1191.2308 Loop time of 19.8722 on 1 procs for 1000 steps with 4000 atoms Performance: 4.348 ns/day, 5.520 hours/ns, 50.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.654 | 19.654 | 19.654 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044566 | 0.044566 | 0.044566 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15361 | 0.15361 | 0.15361 | 0.0 | 0.77 Other | | 0.01962 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555564 ave 555564 max 555564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555564 Ave neighs/atom = 138.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.15058647941, Press = 0.897672389418051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1196000 -9070.3317 -9070.3317 -9223.2385 -9223.2385 295.80855 295.80855 94359.979 94359.979 -1191.2308 -1191.2308 1197000 -9073.5367 -9073.5367 -9225.2812 -9225.2812 293.56012 293.56012 94307.534 94307.534 1261.7536 1261.7536 Loop time of 20.6302 on 1 procs for 1000 steps with 4000 atoms Performance: 4.188 ns/day, 5.731 hours/ns, 48.473 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.393 | 20.393 | 20.393 | 0.0 | 98.85 Neigh | 0.01334 | 0.01334 | 0.01334 | 0.0 | 0.06 Comm | 0.045701 | 0.045701 | 0.045701 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1581 | 0.1581 | 0.1581 | 0.0 | 0.77 Other | | 0.01971 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556244 ave 556244 max 556244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556244 Ave neighs/atom = 139.061 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.151658643009, Press = 0.90373857774061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1197000 -9073.5367 -9073.5367 -9225.2812 -9225.2812 293.56012 293.56012 94307.534 94307.534 1261.7536 1261.7536 1198000 -9070.7667 -9070.7667 -9224.1287 -9224.1287 296.68918 296.68918 94228.162 94228.162 2065.0392 2065.0392 Loop time of 20.0324 on 1 procs for 1000 steps with 4000 atoms Performance: 4.313 ns/day, 5.565 hours/ns, 49.919 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.814 | 19.814 | 19.814 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04473 | 0.04473 | 0.04473 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15422 | 0.15422 | 0.15422 | 0.0 | 0.77 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555610 ave 555610 max 555610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555610 Ave neighs/atom = 138.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.151810330202, Press = 0.933752195123554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1198000 -9070.7667 -9070.7667 -9224.1287 -9224.1287 296.68918 296.68918 94228.162 94228.162 2065.0392 2065.0392 1199000 -9076.4658 -9076.4658 -9227.3954 -9227.3954 291.98356 291.98356 94245.461 94245.461 1014.7616 1014.7616 Loop time of 20.2118 on 1 procs for 1000 steps with 4000 atoms Performance: 4.275 ns/day, 5.614 hours/ns, 49.476 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.991 | 19.991 | 19.991 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04539 | 0.04539 | 0.04539 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15533 | 0.15533 | 0.15533 | 0.0 | 0.77 Other | | 0.01994 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556044 ave 556044 max 556044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556044 Ave neighs/atom = 139.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150586740972, Press = 0.924498711757839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1199000 -9076.4658 -9076.4658 -9227.3954 -9227.3954 291.98356 291.98356 94245.461 94245.461 1014.7616 1014.7616 1200000 -9072.0129 -9072.0129 -9224.1179 -9224.1179 294.25727 294.25727 94307.407 94307.407 146.60981 146.60981 Loop time of 19.8968 on 1 procs for 1000 steps with 4000 atoms Performance: 4.342 ns/day, 5.527 hours/ns, 50.259 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.678 | 19.678 | 19.678 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045372 | 0.045372 | 0.045372 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15445 | 0.15445 | 0.15445 | 0.0 | 0.78 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556032 ave 556032 max 556032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556032 Ave neighs/atom = 139.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.149782024437, Press = 0.928906779569929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1200000 -9072.0129 -9072.0129 -9224.1179 -9224.1179 294.25727 294.25727 94307.407 94307.407 146.60981 146.60981 1201000 -9075.2911 -9075.2911 -9223.4779 -9223.4779 286.67749 286.67749 94245.785 94245.785 3113.5698 3113.5698 Loop time of 20.0513 on 1 procs for 1000 steps with 4000 atoms Performance: 4.309 ns/day, 5.570 hours/ns, 49.872 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.832 | 19.832 | 19.832 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045192 | 0.045192 | 0.045192 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15473 | 0.15473 | 0.15473 | 0.0 | 0.77 Other | | 0.0195 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555518 ave 555518 max 555518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555518 Ave neighs/atom = 138.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.148488741695, Press = 0.898955666003525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1201000 -9075.2911 -9075.2911 -9223.4779 -9223.4779 286.67749 286.67749 94245.785 94245.785 3113.5698 3113.5698 1202000 -9070.8924 -9070.8924 -9222.7903 -9222.7903 293.8568 293.8568 94343.453 94343.453 -3289.8814 -3289.8814 Loop time of 20.5064 on 1 procs for 1000 steps with 4000 atoms Performance: 4.213 ns/day, 5.696 hours/ns, 48.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.271 | 20.271 | 20.271 | 0.0 | 98.85 Neigh | 0.014174 | 0.014174 | 0.014174 | 0.0 | 0.07 Comm | 0.045607 | 0.045607 | 0.045607 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15624 | 0.15624 | 0.15624 | 0.0 | 0.76 Other | | 0.01975 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555196 ave 555196 max 555196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555196 Ave neighs/atom = 138.799 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.148401598299, Press = 0.907407458432977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1202000 -9070.8924 -9070.8924 -9222.7903 -9222.7903 293.8568 293.8568 94343.453 94343.453 -3289.8814 -3289.8814 1203000 -9071.0978 -9071.0978 -9222.9224 -9222.9224 293.71493 293.71493 94234.683 94234.683 -208.85752 -208.85752 Loop time of 19.9087 on 1 procs for 1000 steps with 4000 atoms Performance: 4.340 ns/day, 5.530 hours/ns, 50.229 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.69 | 19.69 | 19.69 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044976 | 0.044976 | 0.044976 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15397 | 0.15397 | 0.15397 | 0.0 | 0.77 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555234 ave 555234 max 555234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555234 Ave neighs/atom = 138.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.147540116235, Press = 0.922602630865912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1203000 -9071.0978 -9071.0978 -9222.9224 -9222.9224 293.71493 293.71493 94234.683 94234.683 -208.85752 -208.85752 1204000 -9076.0683 -9076.0683 -9223.0153 -9223.0153 284.27889 284.27889 94276.404 94276.404 -193.1946 -193.1946 Loop time of 20.1319 on 1 procs for 1000 steps with 4000 atoms Performance: 4.292 ns/day, 5.592 hours/ns, 49.672 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.913 | 19.913 | 19.913 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044879 | 0.044879 | 0.044879 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15456 | 0.15456 | 0.15456 | 0.0 | 0.77 Other | | 0.01959 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556102 ave 556102 max 556102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556102 Ave neighs/atom = 139.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.147030823388, Press = 0.911245732715311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1204000 -9076.0683 -9076.0683 -9223.0153 -9223.0153 284.27889 284.27889 94276.404 94276.404 -193.1946 -193.1946 1205000 -9072.529 -9072.529 -9225.7156 -9225.7156 296.34997 296.34997 94336.036 94336.036 -2412.9012 -2412.9012 Loop time of 20.0263 on 1 procs for 1000 steps with 4000 atoms Performance: 4.314 ns/day, 5.563 hours/ns, 49.934 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.807 | 19.807 | 19.807 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044832 | 0.044832 | 0.044832 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15472 | 0.15472 | 0.15472 | 0.0 | 0.77 Other | | 0.01972 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555614 ave 555614 max 555614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555614 Ave neighs/atom = 138.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.146768623816, Press = 0.913232775600574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1205000 -9072.529 -9072.529 -9225.7156 -9225.7156 296.34997 296.34997 94336.036 94336.036 -2412.9012 -2412.9012 1206000 -9074.2897 -9074.2897 -9226.732 -9226.732 294.90999 294.90999 94367.199 94367.199 -927.86559 -927.86559 Loop time of 20.1683 on 1 procs for 1000 steps with 4000 atoms Performance: 4.284 ns/day, 5.602 hours/ns, 49.583 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.949 | 19.949 | 19.949 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04536 | 0.04536 | 0.04536 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1546 | 0.1546 | 0.1546 | 0.0 | 0.77 Other | | 0.01947 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555380 ave 555380 max 555380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555380 Ave neighs/atom = 138.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.148377138286, Press = 0.917411559554143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1206000 -9074.2897 -9074.2897 -9226.732 -9226.732 294.90999 294.90999 94367.199 94367.199 -927.86559 -927.86559 1207000 -9070.4357 -9070.4357 -9223.5058 -9223.5058 296.12457 296.12457 94393.294 94393.294 869.58588 869.58588 Loop time of 20.2143 on 1 procs for 1000 steps with 4000 atoms Performance: 4.274 ns/day, 5.615 hours/ns, 49.470 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.994 | 19.994 | 19.994 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045171 | 0.045171 | 0.045171 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15499 | 0.15499 | 0.15499 | 0.0 | 0.77 Other | | 0.01987 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555030 ave 555030 max 555030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555030 Ave neighs/atom = 138.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.148421425845, Press = 0.9278422959408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1207000 -9070.4357 -9070.4357 -9223.5058 -9223.5058 296.12457 296.12457 94393.294 94393.294 869.58588 869.58588 1208000 -9073.1525 -9073.1525 -9227.5335 -9227.5335 298.66053 298.66053 94336.664 94336.664 -2155.68 -2155.68 Loop time of 20.3365 on 1 procs for 1000 steps with 4000 atoms Performance: 4.249 ns/day, 5.649 hours/ns, 49.173 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.117 | 20.117 | 20.117 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045264 | 0.045264 | 0.045264 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15505 | 0.15505 | 0.15505 | 0.0 | 0.76 Other | | 0.01953 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555052 ave 555052 max 555052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555052 Ave neighs/atom = 138.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.148904662146, Press = 0.918624420232615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1208000 -9073.1525 -9073.1525 -9227.5335 -9227.5335 298.66053 298.66053 94336.664 94336.664 -2155.68 -2155.68 1209000 -9073.6277 -9073.6277 -9223.8554 -9223.8554 290.62562 290.62562 94307.306 94307.306 -415.24558 -415.24558 Loop time of 19.9962 on 1 procs for 1000 steps with 4000 atoms Performance: 4.321 ns/day, 5.555 hours/ns, 50.009 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.777 | 19.777 | 19.777 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045448 | 0.045448 | 0.045448 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1541 | 0.1541 | 0.1541 | 0.0 | 0.77 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555490 ave 555490 max 555490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555490 Ave neighs/atom = 138.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150425806901, Press = 0.90166994596408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1209000 -9073.6277 -9073.6277 -9223.8554 -9223.8554 290.62562 290.62562 94307.306 94307.306 -415.24558 -415.24558 1210000 -9070.823 -9070.823 -9221.5792 -9221.5792 291.64802 291.64802 94378.348 94378.348 2063.9883 2063.9883 Loop time of 20.2809 on 1 procs for 1000 steps with 4000 atoms Performance: 4.260 ns/day, 5.634 hours/ns, 49.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.061 | 20.061 | 20.061 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04543 | 0.04543 | 0.04543 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15494 | 0.15494 | 0.15494 | 0.0 | 0.76 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555480 ave 555480 max 555480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555480 Ave neighs/atom = 138.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150748248802, Press = 0.925551205628567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1210000 -9070.823 -9070.823 -9221.5792 -9221.5792 291.64802 291.64802 94378.348 94378.348 2063.9883 2063.9883 1211000 -9081.8411 -9081.8411 -9230.4363 -9230.4363 287.46757 287.46757 94456.845 94456.845 -2431.4463 -2431.4463 Loop time of 20.2566 on 1 procs for 1000 steps with 4000 atoms Performance: 4.265 ns/day, 5.627 hours/ns, 49.367 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.023 | 20.023 | 20.023 | 0.0 | 98.85 Neigh | 0.013198 | 0.013198 | 0.013198 | 0.0 | 0.07 Comm | 0.045261 | 0.045261 | 0.045261 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15529 | 0.15529 | 0.15529 | 0.0 | 0.77 Other | | 0.01965 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555078 ave 555078 max 555078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555078 Ave neighs/atom = 138.769 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150072919747, Press = 0.918072319594248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1211000 -9081.8411 -9081.8411 -9230.4363 -9230.4363 287.46757 287.46757 94456.845 94456.845 -2431.4463 -2431.4463 1212000 -9070.0677 -9070.0677 -9226.2294 -9226.2294 302.10549 302.10549 94466.558 94466.558 -1524.9058 -1524.9058 Loop time of 20.2301 on 1 procs for 1000 steps with 4000 atoms Performance: 4.271 ns/day, 5.619 hours/ns, 49.431 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.01 | 20.01 | 20.01 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045274 | 0.045274 | 0.045274 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15509 | 0.15509 | 0.15509 | 0.0 | 0.77 Other | | 0.0197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554684 ave 554684 max 554684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554684 Ave neighs/atom = 138.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.149058378646, Press = 0.904336013542694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1212000 -9070.0677 -9070.0677 -9226.2294 -9226.2294 302.10549 302.10549 94466.558 94466.558 -1524.9058 -1524.9058 1213000 -9077.7088 -9077.7088 -9229.0864 -9229.0864 292.85028 292.85028 94356.514 94356.514 -514.84871 -514.84871 Loop time of 19.8174 on 1 procs for 1000 steps with 4000 atoms Performance: 4.360 ns/day, 5.505 hours/ns, 50.461 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.586 | 19.586 | 19.586 | 0.0 | 98.83 Neigh | 0.013519 | 0.013519 | 0.013519 | 0.0 | 0.07 Comm | 0.044705 | 0.044705 | 0.044705 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15344 | 0.15344 | 0.15344 | 0.0 | 0.77 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555018 ave 555018 max 555018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555018 Ave neighs/atom = 138.755 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.148453932404, Press = 0.909412251638612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1213000 -9077.7088 -9077.7088 -9229.0864 -9229.0864 292.85028 292.85028 94356.514 94356.514 -514.84871 -514.84871 1214000 -9075.405 -9075.405 -9224.5995 -9224.5995 288.62689 288.62689 94396.564 94396.564 432.02562 432.02562 Loop time of 19.7533 on 1 procs for 1000 steps with 4000 atoms Performance: 4.374 ns/day, 5.487 hours/ns, 50.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.535 | 19.535 | 19.535 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044823 | 0.044823 | 0.044823 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15362 | 0.15362 | 0.15362 | 0.0 | 0.78 Other | | 0.01953 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555188 ave 555188 max 555188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555188 Ave neighs/atom = 138.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.14702718611, Press = 0.896088071174529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1214000 -9075.405 -9075.405 -9224.5995 -9224.5995 288.62689 288.62689 94396.564 94396.564 432.02562 432.02562 1215000 -9070.4367 -9070.4367 -9224.049 -9224.049 297.17341 297.17341 94362.658 94362.658 1530.9289 1530.9289 Loop time of 20.2405 on 1 procs for 1000 steps with 4000 atoms Performance: 4.269 ns/day, 5.622 hours/ns, 49.406 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.021 | 20.021 | 20.021 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04549 | 0.04549 | 0.04549 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15442 | 0.15442 | 0.15442 | 0.0 | 0.76 Other | | 0.01953 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555082 ave 555082 max 555082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555082 Ave neighs/atom = 138.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.148075416514, Press = 0.893401276951294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1215000 -9070.4367 -9070.4367 -9224.049 -9224.049 297.17341 297.17341 94362.658 94362.658 1530.9289 1530.9289 1216000 -9075.5201 -9075.5201 -9226.9236 -9226.9236 292.90019 292.90019 94347.829 94347.829 1722.338 1722.338 Loop time of 19.5807 on 1 procs for 1000 steps with 4000 atoms Performance: 4.413 ns/day, 5.439 hours/ns, 51.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.363 | 19.363 | 19.363 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045432 | 0.045432 | 0.045432 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15281 | 0.15281 | 0.15281 | 0.0 | 0.78 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555098 ave 555098 max 555098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555098 Ave neighs/atom = 138.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.148559662699, Press = 0.913049672833881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1216000 -9075.5201 -9075.5201 -9226.9236 -9226.9236 292.90019 292.90019 94347.829 94347.829 1722.338 1722.338 1217000 -9070.5042 -9070.5042 -9221.2035 -9221.2035 291.53798 291.53798 94392.322 94392.322 -858.3799 -858.3799 Loop time of 19.5817 on 1 procs for 1000 steps with 4000 atoms Performance: 4.412 ns/day, 5.439 hours/ns, 51.068 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.365 | 19.365 | 19.365 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044507 | 0.044507 | 0.044507 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15329 | 0.15329 | 0.15329 | 0.0 | 0.78 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555552 ave 555552 max 555552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555552 Ave neighs/atom = 138.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.149878560176, Press = 0.89145321712066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1217000 -9070.5042 -9070.5042 -9221.2035 -9221.2035 291.53798 291.53798 94392.322 94392.322 -858.3799 -858.3799 1218000 -9073.7234 -9073.7234 -9225.8624 -9225.8624 294.3233 294.3233 94345.215 94345.215 680.38821 680.38821 Loop time of 19.42 on 1 procs for 1000 steps with 4000 atoms Performance: 4.449 ns/day, 5.394 hours/ns, 51.493 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.204 | 19.204 | 19.204 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044295 | 0.044295 | 0.044295 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15248 | 0.15248 | 0.15248 | 0.0 | 0.79 Other | | 0.01939 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555014 ave 555014 max 555014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555014 Ave neighs/atom = 138.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150005905154, Press = 0.91050125096612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1218000 -9073.7234 -9073.7234 -9225.8624 -9225.8624 294.3233 294.3233 94345.215 94345.215 680.38821 680.38821 1219000 -9074.7315 -9074.7315 -9225.4876 -9225.4876 291.64792 291.64792 94371.458 94371.458 -605.87798 -605.87798 Loop time of 19.8035 on 1 procs for 1000 steps with 4000 atoms Performance: 4.363 ns/day, 5.501 hours/ns, 50.496 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.567 | 19.567 | 19.567 | 0.0 | 98.81 Neigh | 0.019059 | 0.019059 | 0.019059 | 0.0 | 0.10 Comm | 0.044392 | 0.044392 | 0.044392 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.77 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555358 ave 555358 max 555358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555358 Ave neighs/atom = 138.839 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.149670265858, Press = 0.908163352345485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1219000 -9074.7315 -9074.7315 -9225.4876 -9225.4876 291.64792 291.64792 94371.458 94371.458 -605.87798 -605.87798 1220000 -9076.3749 -9076.3749 -9225.5951 -9225.5951 288.67661 288.67661 94426.628 94426.628 -929.97349 -929.97349 Loop time of 19.61 on 1 procs for 1000 steps with 4000 atoms Performance: 4.406 ns/day, 5.447 hours/ns, 50.994 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.394 | 19.394 | 19.394 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04464 | 0.04464 | 0.04464 | 0.0 | 0.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.15234 | 0.15234 | 0.15234 | 0.0 | 0.78 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555148 ave 555148 max 555148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555148 Ave neighs/atom = 138.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150947384319, Press = 0.94916342258217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1220000 -9076.3749 -9076.3749 -9225.5951 -9225.5951 288.67661 288.67661 94426.628 94426.628 -929.97349 -929.97349 1221000 -9075.3093 -9075.3093 -9227.4741 -9227.4741 294.37306 294.37306 94353.833 94353.833 1272.6639 1272.6639 Loop time of 19.7995 on 1 procs for 1000 steps with 4000 atoms Performance: 4.364 ns/day, 5.500 hours/ns, 50.506 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.582 | 19.582 | 19.582 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044804 | 0.044804 | 0.044804 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15312 | 0.15312 | 0.15312 | 0.0 | 0.77 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554718 ave 554718 max 554718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554718 Ave neighs/atom = 138.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.151655562764, Press = 0.916743562732929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1221000 -9075.3093 -9075.3093 -9227.4741 -9227.4741 294.37306 294.37306 94353.833 94353.833 1272.6639 1272.6639 1222000 -9079.4278 -9079.4278 -9228.4131 -9228.4131 288.22223 288.22223 94356.217 94356.217 425.19306 425.19306 Loop time of 20.2044 on 1 procs for 1000 steps with 4000 atoms Performance: 4.276 ns/day, 5.612 hours/ns, 49.494 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.982 | 19.982 | 19.982 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045515 | 0.045515 | 0.045515 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15561 | 0.15561 | 0.15561 | 0.0 | 0.77 Other | | 0.02177 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555274 ave 555274 max 555274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555274 Ave neighs/atom = 138.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.151553065904, Press = 0.923741690354402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1222000 -9079.4278 -9079.4278 -9228.4131 -9228.4131 288.22223 288.22223 94356.217 94356.217 425.19306 425.19306 1223000 -9071.2659 -9071.2659 -9225.6436 -9225.6436 298.65425 298.65425 94420.084 94420.084 -61.360348 -61.360348 Loop time of 20.1577 on 1 procs for 1000 steps with 4000 atoms Performance: 4.286 ns/day, 5.599 hours/ns, 49.609 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.937 | 19.937 | 19.937 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045192 | 0.045192 | 0.045192 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15513 | 0.15513 | 0.15513 | 0.0 | 0.77 Other | | 0.0199 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555462 ave 555462 max 555462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555462 Ave neighs/atom = 138.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.151414880538, Press = 0.887707140636905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1223000 -9071.2659 -9071.2659 -9225.6436 -9225.6436 298.65425 298.65425 94420.084 94420.084 -61.360348 -61.360348 1224000 -9074.3208 -9074.3208 -9225.6774 -9225.6774 292.80966 292.80966 94332.808 94332.808 -63.131711 -63.131711 Loop time of 20.6728 on 1 procs for 1000 steps with 4000 atoms Performance: 4.179 ns/day, 5.742 hours/ns, 48.373 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.45 | 20.45 | 20.45 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045882 | 0.045882 | 0.045882 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15681 | 0.15681 | 0.15681 | 0.0 | 0.76 Other | | 0.01981 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555064 ave 555064 max 555064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555064 Ave neighs/atom = 138.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.151594254372, Press = 0.911558057571902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1224000 -9074.3208 -9074.3208 -9225.6774 -9225.6774 292.80966 292.80966 94332.808 94332.808 -63.131711 -63.131711 1225000 -9076.2461 -9076.2461 -9227.4711 -9227.4711 292.55506 292.55506 94369.958 94369.958 937.01177 937.01177 Loop time of 20.6871 on 1 procs for 1000 steps with 4000 atoms Performance: 4.177 ns/day, 5.746 hours/ns, 48.339 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.446 | 20.446 | 20.446 | 0.0 | 98.83 Neigh | 0.018753 | 0.018753 | 0.018753 | 0.0 | 0.09 Comm | 0.046008 | 0.046008 | 0.046008 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15679 | 0.15679 | 0.15679 | 0.0 | 0.76 Other | | 0.01993 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555518 ave 555518 max 555518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555518 Ave neighs/atom = 138.88 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.151794356051, Press = 0.910107442441191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1225000 -9076.2461 -9076.2461 -9227.4711 -9227.4711 292.55506 292.55506 94369.958 94369.958 937.01177 937.01177 1226000 -9075.8041 -9075.8041 -9228.3657 -9228.3657 295.14068 295.14068 94406.218 94406.218 -2925.2666 -2925.2666 Loop time of 19.7013 on 1 procs for 1000 steps with 4000 atoms Performance: 4.385 ns/day, 5.473 hours/ns, 50.758 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.484 | 19.484 | 19.484 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044614 | 0.044614 | 0.044614 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15363 | 0.15363 | 0.15363 | 0.0 | 0.78 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554924 ave 554924 max 554924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554924 Ave neighs/atom = 138.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150751254793, Press = 0.906296058205681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1226000 -9075.8041 -9075.8041 -9228.3657 -9228.3657 295.14068 295.14068 94406.218 94406.218 -2925.2666 -2925.2666 1227000 -9073.5957 -9073.5957 -9223.451 -9223.451 289.90517 289.90517 94352.607 94352.607 310.20831 310.20831 Loop time of 19.9415 on 1 procs for 1000 steps with 4000 atoms Performance: 4.333 ns/day, 5.539 hours/ns, 50.147 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.723 | 19.723 | 19.723 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044699 | 0.044699 | 0.044699 | 0.0 | 0.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.1542 | 0.1542 | 0.1542 | 0.0 | 0.77 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555016 ave 555016 max 555016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555016 Ave neighs/atom = 138.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.151368017822, Press = 0.905563780367771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1227000 -9073.5957 -9073.5957 -9223.451 -9223.451 289.90517 289.90517 94352.607 94352.607 310.20831 310.20831 1228000 -9078.559 -9078.559 -9226.8796 -9226.8796 286.93611 286.93611 94411.56 94411.56 -1834.6301 -1834.6301 Loop time of 20.4485 on 1 procs for 1000 steps with 4000 atoms Performance: 4.225 ns/day, 5.680 hours/ns, 48.903 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.19 | 20.19 | 20.19 | 0.0 | 98.74 Neigh | 0.037597 | 0.037597 | 0.037597 | 0.0 | 0.18 Comm | 0.045461 | 0.045461 | 0.045461 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15574 | 0.15574 | 0.15574 | 0.0 | 0.76 Other | | 0.01957 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554612 ave 554612 max 554612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554612 Ave neighs/atom = 138.653 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.149816204736, Press = 0.902277717639184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1228000 -9078.559 -9078.559 -9226.8796 -9226.8796 286.93611 286.93611 94411.56 94411.56 -1834.6301 -1834.6301 1229000 -9065.9799 -9065.9799 -9222.1573 -9222.1573 302.13559 302.13559 94328.098 94328.098 1761.5634 1761.5634 Loop time of 20.6894 on 1 procs for 1000 steps with 4000 atoms Performance: 4.176 ns/day, 5.747 hours/ns, 48.334 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.468 | 20.468 | 20.468 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04561 | 0.04561 | 0.04561 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15609 | 0.15609 | 0.15609 | 0.0 | 0.75 Other | | 0.01984 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554876 ave 554876 max 554876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554876 Ave neighs/atom = 138.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150676214283, Press = 0.92231617597392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1229000 -9065.9799 -9065.9799 -9222.1573 -9222.1573 302.13559 302.13559 94328.098 94328.098 1761.5634 1761.5634 1230000 -9076.2857 -9076.2857 -9226.4486 -9226.4486 290.50037 290.50037 94467.317 94467.317 -3090.7687 -3090.7687 Loop time of 20.044 on 1 procs for 1000 steps with 4000 atoms Performance: 4.311 ns/day, 5.568 hours/ns, 49.890 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.825 | 19.825 | 19.825 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045127 | 0.045127 | 0.045127 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15382 | 0.15382 | 0.15382 | 0.0 | 0.77 Other | | 0.01968 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555622 ave 555622 max 555622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555622 Ave neighs/atom = 138.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.151422797455, Press = 0.874996409582978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1230000 -9076.2857 -9076.2857 -9226.4486 -9226.4486 290.50037 290.50037 94467.317 94467.317 -3090.7687 -3090.7687 1231000 -9079.0148 -9079.0148 -9229.1152 -9229.1152 290.37938 290.37938 94392.942 94392.942 346.78182 346.78182 Loop time of 19.3372 on 1 procs for 1000 steps with 4000 atoms Performance: 4.468 ns/day, 5.371 hours/ns, 51.714 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.117 | 19.117 | 19.117 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044239 | 0.044239 | 0.044239 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15403 | 0.15403 | 0.15403 | 0.0 | 0.80 Other | | 0.02145 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554578 ave 554578 max 554578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554578 Ave neighs/atom = 138.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150924704069, Press = 0.884786295050166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1231000 -9079.0148 -9079.0148 -9229.1152 -9229.1152 290.37938 290.37938 94392.942 94392.942 346.78182 346.78182 1232000 -9073.1058 -9073.1058 -9224.4636 -9224.4636 292.81207 292.81207 94373.873 94373.873 470.74146 470.74146 Loop time of 20.091 on 1 procs for 1000 steps with 4000 atoms Performance: 4.300 ns/day, 5.581 hours/ns, 49.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.871 | 19.871 | 19.871 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04496 | 0.04496 | 0.04496 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15516 | 0.15516 | 0.15516 | 0.0 | 0.77 Other | | 0.0197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554876 ave 554876 max 554876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554876 Ave neighs/atom = 138.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150308582426, Press = 0.910106914740641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1232000 -9073.1058 -9073.1058 -9224.4636 -9224.4636 292.81207 292.81207 94373.873 94373.873 470.74146 470.74146 1233000 -9076.1479 -9076.1479 -9228.7862 -9228.7862 295.28927 295.28927 94361.883 94361.883 3174.8345 3174.8345 Loop time of 19.4503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.442 ns/day, 5.403 hours/ns, 51.413 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.234 | 19.234 | 19.234 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044428 | 0.044428 | 0.044428 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15237 | 0.15237 | 0.15237 | 0.0 | 0.78 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555372 ave 555372 max 555372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555372 Ave neighs/atom = 138.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.15117143664, Press = 0.913363801939895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1233000 -9076.1479 -9076.1479 -9228.7862 -9228.7862 295.28927 295.28927 94361.883 94361.883 3174.8345 3174.8345 1234000 -9081.3352 -9081.3352 -9228.8145 -9228.8145 285.30863 285.30863 94439.48 94439.48 -832.10528 -832.10528 Loop time of 19.7348 on 1 procs for 1000 steps with 4000 atoms Performance: 4.378 ns/day, 5.482 hours/ns, 50.672 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.518 | 19.518 | 19.518 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044483 | 0.044483 | 0.044483 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15317 | 0.15317 | 0.15317 | 0.0 | 0.78 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555370 ave 555370 max 555370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555370 Ave neighs/atom = 138.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.149799264959, Press = 0.888877211950621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1234000 -9081.3352 -9081.3352 -9228.8145 -9228.8145 285.30863 285.30863 94439.48 94439.48 -832.10528 -832.10528 1235000 -9073.2737 -9073.2737 -9229.8905 -9229.8905 302.98573 302.98573 94445.438 94445.438 1120.2024 1120.2024 Loop time of 20.5846 on 1 procs for 1000 steps with 4000 atoms Performance: 4.197 ns/day, 5.718 hours/ns, 48.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.331 | 20.331 | 20.331 | 0.0 | 98.77 Neigh | 0.030998 | 0.030998 | 0.030998 | 0.0 | 0.15 Comm | 0.046068 | 0.046068 | 0.046068 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15619 | 0.15619 | 0.15619 | 0.0 | 0.76 Other | | 0.01989 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554818 ave 554818 max 554818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554818 Ave neighs/atom = 138.704 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.148601265143, Press = 0.887552419413453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1235000 -9073.2737 -9073.2737 -9229.8905 -9229.8905 302.98573 302.98573 94445.438 94445.438 1120.2024 1120.2024 1236000 -9081.831 -9081.831 -9233.3858 -9233.3858 293.19305 293.19305 94409.868 94409.868 2030.2645 2030.2645 Loop time of 19.5202 on 1 procs for 1000 steps with 4000 atoms Performance: 4.426 ns/day, 5.422 hours/ns, 51.229 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.292 | 19.292 | 19.292 | 0.0 | 98.83 Neigh | 0.013288 | 0.013288 | 0.013288 | 0.0 | 0.07 Comm | 0.044422 | 0.044422 | 0.044422 | 0.0 | 0.23 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.15157 | 0.15157 | 0.15157 | 0.0 | 0.78 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554716 ave 554716 max 554716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554716 Ave neighs/atom = 138.679 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.147622455046, Press = 0.876899959763084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1236000 -9081.831 -9081.831 -9233.3858 -9233.3858 293.19305 293.19305 94409.868 94409.868 2030.2645 2030.2645 1237000 -9077.4017 -9077.4017 -9231.032 -9231.032 297.2081 297.2081 94437.701 94437.701 700.04913 700.04913 Loop time of 19.8749 on 1 procs for 1000 steps with 4000 atoms Performance: 4.347 ns/day, 5.521 hours/ns, 50.315 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.635 | 19.635 | 19.635 | 0.0 | 98.79 Neigh | 0.01857 | 0.01857 | 0.01857 | 0.0 | 0.09 Comm | 0.04527 | 0.04527 | 0.04527 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1561 | 0.1561 | 0.1561 | 0.0 | 0.79 Other | | 0.01953 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554348 ave 554348 max 554348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554348 Ave neighs/atom = 138.587 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.146871924554, Press = 0.898954303555191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1237000 -9077.4017 -9077.4017 -9231.032 -9231.032 297.2081 297.2081 94437.701 94437.701 700.04913 700.04913 1238000 -9078.3424 -9078.3424 -9231.3833 -9231.3833 296.06793 296.06793 94413.44 94413.44 2440.0995 2440.0995 Loop time of 20.0972 on 1 procs for 1000 steps with 4000 atoms Performance: 4.299 ns/day, 5.583 hours/ns, 49.758 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.878 | 19.878 | 19.878 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045156 | 0.045156 | 0.045156 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.77 Other | | 0.01957 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554496 ave 554496 max 554496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554496 Ave neighs/atom = 138.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.145551457977, Press = 0.893010745262813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1238000 -9078.3424 -9078.3424 -9231.3833 -9231.3833 296.06793 296.06793 94413.44 94413.44 2440.0995 2440.0995 1239000 -9080.9135 -9080.9135 -9230.6535 -9230.6535 289.68224 289.68224 94447.849 94447.849 -40.944999 -40.944999 Loop time of 19.793 on 1 procs for 1000 steps with 4000 atoms Performance: 4.365 ns/day, 5.498 hours/ns, 50.523 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.576 | 19.576 | 19.576 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044679 | 0.044679 | 0.044679 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15336 | 0.15336 | 0.15336 | 0.0 | 0.77 Other | | 0.01946 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555078 ave 555078 max 555078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555078 Ave neighs/atom = 138.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.14591173925, Press = 0.886718895101984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1239000 -9080.9135 -9080.9135 -9230.6535 -9230.6535 289.68224 289.68224 94447.849 94447.849 -40.944999 -40.944999 1240000 -9074.8492 -9074.8492 -9226.1533 -9226.1533 292.70813 292.70813 94530.327 94530.327 -2792.2405 -2792.2405 Loop time of 20.248 on 1 procs for 1000 steps with 4000 atoms Performance: 4.267 ns/day, 5.624 hours/ns, 49.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.009 | 20.009 | 20.009 | 0.0 | 98.82 Neigh | 0.019006 | 0.019006 | 0.019006 | 0.0 | 0.09 Comm | 0.045452 | 0.045452 | 0.045452 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15466 | 0.15466 | 0.15466 | 0.0 | 0.76 Other | | 0.0198 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554714 ave 554714 max 554714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554714 Ave neighs/atom = 138.679 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.146918213477, Press = 0.874822918004097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1240000 -9074.8492 -9074.8492 -9226.1533 -9226.1533 292.70813 292.70813 94530.327 94530.327 -2792.2405 -2792.2405 1241000 -9084.16 -9084.16 -9232.315 -9232.315 286.61608 286.61608 94570.447 94570.447 -3717.9339 -3717.9339 Loop time of 19.9834 on 1 procs for 1000 steps with 4000 atoms Performance: 4.324 ns/day, 5.551 hours/ns, 50.042 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.763 | 19.763 | 19.763 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044618 | 0.044618 | 0.044618 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15589 | 0.15589 | 0.15589 | 0.0 | 0.78 Other | | 0.01941 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554042 ave 554042 max 554042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554042 Ave neighs/atom = 138.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.146140119563, Press = 0.879958875269759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1241000 -9084.16 -9084.16 -9232.315 -9232.315 286.61608 286.61608 94570.447 94570.447 -3717.9339 -3717.9339 1242000 -9077.4894 -9077.4894 -9230.9958 -9230.9958 296.96856 296.96856 94452.317 94452.317 -67.464901 -67.464901 Loop time of 20.1261 on 1 procs for 1000 steps with 4000 atoms Performance: 4.293 ns/day, 5.591 hours/ns, 49.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.906 | 19.906 | 19.906 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045181 | 0.045181 | 0.045181 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15543 | 0.15543 | 0.15543 | 0.0 | 0.77 Other | | 0.01963 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554048 ave 554048 max 554048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554048 Ave neighs/atom = 138.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.145355741532, Press = 0.90276343622337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1242000 -9077.4894 -9077.4894 -9230.9958 -9230.9958 296.96856 296.96856 94452.317 94452.317 -67.464901 -67.464901 1243000 -9082.4079 -9082.4079 -9235.2047 -9235.2047 295.59588 295.59588 94439.26 94439.26 538.1002 538.1002 Loop time of 19.753 on 1 procs for 1000 steps with 4000 atoms Performance: 4.374 ns/day, 5.487 hours/ns, 50.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.536 | 19.536 | 19.536 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044551 | 0.044551 | 0.044551 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15295 | 0.15295 | 0.15295 | 0.0 | 0.77 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554568 ave 554568 max 554568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554568 Ave neighs/atom = 138.642 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.144610531447, Press = 0.88850778259611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1243000 -9082.4079 -9082.4079 -9235.2047 -9235.2047 295.59588 295.59588 94439.26 94439.26 538.1002 538.1002 1244000 -9077.3868 -9077.3868 -9229.8281 -9229.8281 294.90822 294.90822 94463.159 94463.159 -952.75126 -952.75126 Loop time of 19.8639 on 1 procs for 1000 steps with 4000 atoms Performance: 4.350 ns/day, 5.518 hours/ns, 50.343 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.646 | 19.646 | 19.646 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04441 | 0.04441 | 0.04441 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.154 | 0.154 | 0.154 | 0.0 | 0.78 Other | | 0.01951 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554824 ave 554824 max 554824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554824 Ave neighs/atom = 138.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.144459825208, Press = 0.887442565548518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1244000 -9077.3868 -9077.3868 -9229.8281 -9229.8281 294.90822 294.90822 94463.159 94463.159 -952.75126 -952.75126 1245000 -9076.5193 -9076.5193 -9232.4095 -9232.4095 301.58015 301.58015 94509.372 94509.372 -870.87574 -870.87574 Loop time of 20.0584 on 1 procs for 1000 steps with 4000 atoms Performance: 4.307 ns/day, 5.572 hours/ns, 49.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.826 | 19.826 | 19.826 | 0.0 | 98.84 Neigh | 0.013371 | 0.013371 | 0.013371 | 0.0 | 0.07 Comm | 0.045208 | 0.045208 | 0.045208 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1538 | 0.1538 | 0.1538 | 0.0 | 0.77 Other | | 0.0195 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554524 ave 554524 max 554524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554524 Ave neighs/atom = 138.631 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.144275112627, Press = 0.880937159511023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1245000 -9076.5193 -9076.5193 -9232.4095 -9232.4095 301.58015 301.58015 94509.372 94509.372 -870.87574 -870.87574 1246000 -9082.8477 -9082.8477 -9232.2247 -9232.2247 288.98 288.98 94614.169 94614.169 -1970.7324 -1970.7324 Loop time of 19.9801 on 1 procs for 1000 steps with 4000 atoms Performance: 4.324 ns/day, 5.550 hours/ns, 50.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.76 | 19.76 | 19.76 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044957 | 0.044957 | 0.044957 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15488 | 0.15488 | 0.15488 | 0.0 | 0.78 Other | | 0.0198 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554108 ave 554108 max 554108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554108 Ave neighs/atom = 138.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.143869591761, Press = 0.888470226125478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1246000 -9082.8477 -9082.8477 -9232.2247 -9232.2247 288.98 288.98 94614.169 94614.169 -1970.7324 -1970.7324 1247000 -9077.743 -9077.743 -9230.1351 -9230.1351 294.81292 294.81292 94475.937 94475.937 -1118.5376 -1118.5376 Loop time of 20.051 on 1 procs for 1000 steps with 4000 atoms Performance: 4.309 ns/day, 5.570 hours/ns, 49.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.832 | 19.832 | 19.832 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045016 | 0.045016 | 0.045016 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15416 | 0.15416 | 0.15416 | 0.0 | 0.77 Other | | 0.01962 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553558 ave 553558 max 553558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553558 Ave neighs/atom = 138.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.142884410799, Press = 0.898883025573198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1247000 -9077.743 -9077.743 -9230.1351 -9230.1351 294.81292 294.81292 94475.937 94475.937 -1118.5376 -1118.5376 1248000 -9083.1338 -9083.1338 -9231.7567 -9231.7567 287.5211 287.5211 94512.717 94512.717 -2493.2061 -2493.2061 Loop time of 19.9113 on 1 procs for 1000 steps with 4000 atoms Performance: 4.339 ns/day, 5.531 hours/ns, 50.223 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.692 | 19.692 | 19.692 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045116 | 0.045116 | 0.045116 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15433 | 0.15433 | 0.15433 | 0.0 | 0.78 Other | | 0.01946 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554576 ave 554576 max 554576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554576 Ave neighs/atom = 138.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1424872587, Press = 0.863818743154719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1248000 -9083.1338 -9083.1338 -9231.7567 -9231.7567 287.5211 287.5211 94512.717 94512.717 -2493.2061 -2493.2061 1249000 -9077.2736 -9077.2736 -9229.9872 -9229.9872 295.43477 295.43477 94547.632 94547.632 231.23921 231.23921 Loop time of 20.0032 on 1 procs for 1000 steps with 4000 atoms Performance: 4.319 ns/day, 5.556 hours/ns, 49.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.783 | 19.783 | 19.783 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045641 | 0.045641 | 0.045641 | 0.0 | 0.23 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15462 | 0.15462 | 0.15462 | 0.0 | 0.77 Other | | 0.01973 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554352 ave 554352 max 554352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554352 Ave neighs/atom = 138.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141132856449, Press = 0.896831254516556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1249000 -9077.2736 -9077.2736 -9229.9872 -9229.9872 295.43477 295.43477 94547.632 94547.632 231.23921 231.23921 1250000 -9077.5792 -9077.5792 -9227.9117 -9227.9117 290.82854 290.82854 94449.044 94449.044 -1399.7716 -1399.7716 Loop time of 20.1825 on 1 procs for 1000 steps with 4000 atoms Performance: 4.281 ns/day, 5.606 hours/ns, 49.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.962 | 19.962 | 19.962 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045315 | 0.045315 | 0.045315 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15508 | 0.15508 | 0.15508 | 0.0 | 0.77 Other | | 0.01974 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554104 ave 554104 max 554104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554104 Ave neighs/atom = 138.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.140438031976, Press = 0.875670108175896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1250000 -9077.5792 -9077.5792 -9227.9117 -9227.9117 290.82854 290.82854 94449.044 94449.044 -1399.7716 -1399.7716 1251000 -9081.1397 -9081.1397 -9230.2059 -9230.2059 288.37874 288.37874 94492.947 94492.947 2249.5358 2249.5358 Loop time of 20.3422 on 1 procs for 1000 steps with 4000 atoms Performance: 4.247 ns/day, 5.651 hours/ns, 49.159 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.121 | 20.121 | 20.121 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045537 | 0.045537 | 0.045537 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15577 | 0.15577 | 0.15577 | 0.0 | 0.77 Other | | 0.01987 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554870 ave 554870 max 554870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554870 Ave neighs/atom = 138.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138888870132, Press = 0.879020675073588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1251000 -9081.1397 -9081.1397 -9230.2059 -9230.2059 288.37874 288.37874 94492.947 94492.947 2249.5358 2249.5358 1252000 -9081.1631 -9081.1631 -9231.9601 -9231.9601 291.72702 291.72702 94551.589 94551.589 -460.06395 -460.06395 Loop time of 19.4443 on 1 procs for 1000 steps with 4000 atoms Performance: 4.443 ns/day, 5.401 hours/ns, 51.429 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.228 | 19.228 | 19.228 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044404 | 0.044404 | 0.044404 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1522 | 0.1522 | 0.1522 | 0.0 | 0.78 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554548 ave 554548 max 554548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554548 Ave neighs/atom = 138.637 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139213988522, Press = 0.863249941453651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1252000 -9081.1631 -9081.1631 -9231.9601 -9231.9601 291.72702 291.72702 94551.589 94551.589 -460.06395 -460.06395 1253000 -9078.6776 -9078.6776 -9228.657 -9228.657 290.1453 290.1453 94353.045 94353.045 4012.4253 4012.4253 Loop time of 19.4665 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.407 hours/ns, 51.370 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.238 | 19.238 | 19.238 | 0.0 | 98.83 Neigh | 0.013237 | 0.013237 | 0.013237 | 0.0 | 0.07 Comm | 0.044412 | 0.044412 | 0.044412 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15156 | 0.15156 | 0.15156 | 0.0 | 0.78 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555020 ave 555020 max 555020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555020 Ave neighs/atom = 138.755 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.140253100099, Press = 0.877830374015841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1253000 -9078.6776 -9078.6776 -9228.657 -9228.657 290.1453 290.1453 94353.045 94353.045 4012.4253 4012.4253 1254000 -9080.5781 -9080.5781 -9231.3878 -9231.3878 291.75146 291.75146 94408.026 94408.026 1680.3295 1680.3295 Loop time of 20.4272 on 1 procs for 1000 steps with 4000 atoms Performance: 4.230 ns/day, 5.674 hours/ns, 48.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.191 | 20.191 | 20.191 | 0.0 | 98.84 Neigh | 0.015643 | 0.015643 | 0.015643 | 0.0 | 0.08 Comm | 0.04564 | 0.04564 | 0.04564 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15523 | 0.15523 | 0.15523 | 0.0 | 0.76 Other | | 0.01957 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555096 ave 555096 max 555096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555096 Ave neighs/atom = 138.774 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141287683644, Press = 0.864810475904085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1254000 -9080.5781 -9080.5781 -9231.3878 -9231.3878 291.75146 291.75146 94408.026 94408.026 1680.3295 1680.3295 1255000 -9082.7708 -9082.7708 -9230.2372 -9230.2372 285.28366 285.28366 94430.139 94430.139 2200.5027 2200.5027 Loop time of 20.1059 on 1 procs for 1000 steps with 4000 atoms Performance: 4.297 ns/day, 5.585 hours/ns, 49.737 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.886 | 19.886 | 19.886 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045242 | 0.045242 | 0.045242 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15514 | 0.15514 | 0.15514 | 0.0 | 0.77 Other | | 0.01961 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555084 ave 555084 max 555084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555084 Ave neighs/atom = 138.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141060900261, Press = 0.880596355050889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1255000 -9082.7708 -9082.7708 -9230.2372 -9230.2372 285.28366 285.28366 94430.139 94430.139 2200.5027 2200.5027 1256000 -9077.5149 -9077.5149 -9227.4782 -9227.4782 290.11424 290.11424 94496.715 94496.715 1071.01 1071.01 Loop time of 19.3357 on 1 procs for 1000 steps with 4000 atoms Performance: 4.468 ns/day, 5.371 hours/ns, 51.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.121 | 19.121 | 19.121 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043957 | 0.043957 | 0.043957 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15159 | 0.15159 | 0.15159 | 0.0 | 0.78 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554866 ave 554866 max 554866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554866 Ave neighs/atom = 138.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.14041555741, Press = 0.891522091353727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1256000 -9077.5149 -9077.5149 -9227.4782 -9227.4782 290.11424 290.11424 94496.715 94496.715 1071.01 1071.01 1257000 -9079.7514 -9079.7514 -9231.4038 -9231.4038 293.3818 293.3818 94568.196 94568.196 -943.31346 -943.31346 Loop time of 19.6996 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.762 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.463 | 19.463 | 19.463 | 0.0 | 98.80 Neigh | 0.019074 | 0.019074 | 0.019074 | 0.0 | 0.10 Comm | 0.044726 | 0.044726 | 0.044726 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15307 | 0.15307 | 0.15307 | 0.0 | 0.78 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554850 ave 554850 max 554850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554850 Ave neighs/atom = 138.713 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.140045345706, Press = 0.878463715588929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1257000 -9079.7514 -9079.7514 -9231.4038 -9231.4038 293.3818 293.3818 94568.196 94568.196 -943.31346 -943.31346 1258000 -9073.8402 -9073.8402 -9228.0225 -9228.0225 298.27628 298.27628 94505.066 94505.066 -1618.3384 -1618.3384 Loop time of 18.0163 on 1 procs for 1000 steps with 4000 atoms Performance: 4.796 ns/day, 5.005 hours/ns, 55.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.808 | 17.808 | 17.808 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042541 | 0.042541 | 0.042541 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14692 | 0.14692 | 0.14692 | 0.0 | 0.82 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554058 ave 554058 max 554058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554058 Ave neighs/atom = 138.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.140306452737, Press = 0.870901014096176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1258000 -9073.8402 -9073.8402 -9228.0225 -9228.0225 298.27628 298.27628 94505.066 94505.066 -1618.3384 -1618.3384 1259000 -9080.3288 -9080.3288 -9232.0286 -9232.0286 293.47362 293.47362 94527.319 94527.319 376.32776 376.32776 Loop time of 18.6427 on 1 procs for 1000 steps with 4000 atoms Performance: 4.635 ns/day, 5.179 hours/ns, 53.640 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.431 | 18.431 | 18.431 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043246 | 0.043246 | 0.043246 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1496 | 0.1496 | 0.1496 | 0.0 | 0.80 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554246 ave 554246 max 554246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554246 Ave neighs/atom = 138.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141511567543, Press = 0.886943757756537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1259000 -9080.3288 -9080.3288 -9232.0286 -9232.0286 293.47362 293.47362 94527.319 94527.319 376.32776 376.32776 1260000 -9074.7075 -9074.7075 -9228.8484 -9228.8484 298.19599 298.19599 94477.542 94477.542 -667.47233 -667.47233 Loop time of 18.5933 on 1 procs for 1000 steps with 4000 atoms Performance: 4.647 ns/day, 5.165 hours/ns, 53.783 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.369 | 18.369 | 18.369 | 0.0 | 98.79 Neigh | 0.01362 | 0.01362 | 0.01362 | 0.0 | 0.07 Comm | 0.043305 | 0.043305 | 0.043305 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14886 | 0.14886 | 0.14886 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554294 ave 554294 max 554294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554294 Ave neighs/atom = 138.573 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.142190516313, Press = 0.877084328835505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1260000 -9074.7075 -9074.7075 -9228.8484 -9228.8484 298.19599 298.19599 94477.542 94477.542 -667.47233 -667.47233 1261000 -9076.6694 -9076.6694 -9228.6715 -9228.6715 294.05837 294.05837 94474.953 94474.953 1751.8033 1751.8033 Loop time of 18.9714 on 1 procs for 1000 steps with 4000 atoms Performance: 4.554 ns/day, 5.270 hours/ns, 52.711 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.758 | 18.758 | 18.758 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043814 | 0.043814 | 0.043814 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.79 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554448 ave 554448 max 554448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554448 Ave neighs/atom = 138.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141851833818, Press = 0.886505135586657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1261000 -9076.6694 -9076.6694 -9228.6715 -9228.6715 294.05837 294.05837 94474.953 94474.953 1751.8033 1751.8033 1262000 -9081.7496 -9081.7496 -9232.5371 -9232.5371 291.70853 291.70853 94427.889 94427.889 3306.8695 3306.8695 Loop time of 19.6971 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.471 hours/ns, 50.769 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.479 | 19.479 | 19.479 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044329 | 0.044329 | 0.044329 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15429 | 0.15429 | 0.15429 | 0.0 | 0.78 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554660 ave 554660 max 554660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554660 Ave neighs/atom = 138.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141375310539, Press = 0.855419866711151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1262000 -9081.7496 -9081.7496 -9232.5371 -9232.5371 291.70853 291.70853 94427.889 94427.889 3306.8695 3306.8695 1263000 -9077.5881 -9077.5881 -9229.4123 -9229.4123 293.71427 293.71427 94493.513 94493.513 -1553.8953 -1553.8953 Loop time of 19.0309 on 1 procs for 1000 steps with 4000 atoms Performance: 4.540 ns/day, 5.286 hours/ns, 52.546 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.799 | 18.799 | 18.799 | 0.0 | 98.78 Neigh | 0.018585 | 0.018585 | 0.018585 | 0.0 | 0.10 Comm | 0.043798 | 0.043798 | 0.043798 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15077 | 0.15077 | 0.15077 | 0.0 | 0.79 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554888 ave 554888 max 554888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554888 Ave neighs/atom = 138.722 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141332962872, Press = 0.883434727700736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1263000 -9077.5881 -9077.5881 -9229.4123 -9229.4123 293.71427 293.71427 94493.513 94493.513 -1553.8953 -1553.8953 1264000 -9080.6051 -9080.6051 -9232.5058 -9232.5058 293.86213 293.86213 94472.194 94472.194 -540.60604 -540.60604 Loop time of 18.909 on 1 procs for 1000 steps with 4000 atoms Performance: 4.569 ns/day, 5.253 hours/ns, 52.885 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.697 | 18.697 | 18.697 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043405 | 0.043405 | 0.043405 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14957 | 0.14957 | 0.14957 | 0.0 | 0.79 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554484 ave 554484 max 554484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554484 Ave neighs/atom = 138.621 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141971859184, Press = 0.880476655536557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1264000 -9080.6051 -9080.6051 -9232.5058 -9232.5058 293.86213 293.86213 94472.194 94472.194 -540.60604 -540.60604 1265000 -9078.2806 -9078.2806 -9228.4574 -9228.4574 290.52706 290.52706 94491.251 94491.251 3395.5253 3395.5253 Loop time of 17.9921 on 1 procs for 1000 steps with 4000 atoms Performance: 4.802 ns/day, 4.998 hours/ns, 55.580 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.783 | 17.783 | 17.783 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042684 | 0.042684 | 0.042684 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14727 | 0.14727 | 0.14727 | 0.0 | 0.82 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554804 ave 554804 max 554804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554804 Ave neighs/atom = 138.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141892206907, Press = 0.886463153160195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1265000 -9078.2806 -9078.2806 -9228.4574 -9228.4574 290.52706 290.52706 94491.251 94491.251 3395.5253 3395.5253 1266000 -9081.3791 -9081.3791 -9234.1323 -9234.1323 295.5114 295.5114 94518.702 94518.702 697.79413 697.79413 Loop time of 19.195 on 1 procs for 1000 steps with 4000 atoms Performance: 4.501 ns/day, 5.332 hours/ns, 52.097 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.981 | 18.981 | 18.981 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04394 | 0.04394 | 0.04394 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.79 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554574 ave 554574 max 554574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554574 Ave neighs/atom = 138.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.140662638592, Press = 0.879165997532959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1266000 -9081.3791 -9081.3791 -9234.1323 -9234.1323 295.5114 295.5114 94518.702 94518.702 697.79413 697.79413 1267000 -9079.763 -9079.763 -9231.4516 -9231.4516 293.45188 293.45188 94478.699 94478.699 1020.2523 1020.2523 Loop time of 18.7869 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.219 hours/ns, 53.228 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.563 | 18.563 | 18.563 | 0.0 | 98.81 Neigh | 0.012965 | 0.012965 | 0.012965 | 0.0 | 0.07 Comm | 0.043738 | 0.043738 | 0.043738 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.79 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554244 ave 554244 max 554244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554244 Ave neighs/atom = 138.561 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.140357008147, Press = 0.88419648008013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1267000 -9079.763 -9079.763 -9231.4516 -9231.4516 293.45188 293.45188 94478.699 94478.699 1020.2523 1020.2523 1268000 -9078.7043 -9078.7043 -9229.1255 -9229.1255 290.9999 290.9999 94511.456 94511.456 504.51685 504.51685 Loop time of 18.7453 on 1 procs for 1000 steps with 4000 atoms Performance: 4.609 ns/day, 5.207 hours/ns, 53.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.534 | 18.534 | 18.534 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043379 | 0.043379 | 0.043379 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.80 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554344 ave 554344 max 554344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554344 Ave neighs/atom = 138.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139422189578, Press = 0.877281042003995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1268000 -9078.7043 -9078.7043 -9229.1255 -9229.1255 290.9999 290.9999 94511.456 94511.456 504.51685 504.51685 1269000 -9081.9485 -9081.9485 -9233.2838 -9233.2838 292.7684 292.7684 94466.733 94466.733 2174.9519 2174.9519 Loop time of 18.5969 on 1 procs for 1000 steps with 4000 atoms Performance: 4.646 ns/day, 5.166 hours/ns, 53.772 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.386 | 18.386 | 18.386 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043399 | 0.043399 | 0.043399 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14881 | 0.14881 | 0.14881 | 0.0 | 0.80 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554410 ave 554410 max 554410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554410 Ave neighs/atom = 138.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139441338806, Press = 0.879947707625746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1269000 -9081.9485 -9081.9485 -9233.2838 -9233.2838 292.7684 292.7684 94466.733 94466.733 2174.9519 2174.9519 1270000 -9076.9266 -9076.9266 -9230.5935 -9230.5935 297.27896 297.27896 94520.602 94520.602 877.54428 877.54428 Loop time of 20.1259 on 1 procs for 1000 steps with 4000 atoms Performance: 4.293 ns/day, 5.591 hours/ns, 49.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.906 | 19.906 | 19.906 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045111 | 0.045111 | 0.045111 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15483 | 0.15483 | 0.15483 | 0.0 | 0.77 Other | | 0.01973 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554586 ave 554586 max 554586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554586 Ave neighs/atom = 138.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139368771695, Press = 0.843573485053391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1270000 -9076.9266 -9076.9266 -9230.5935 -9230.5935 297.27896 297.27896 94520.602 94520.602 877.54428 877.54428 1271000 -9080.4134 -9080.4134 -9231.5232 -9231.5232 292.33215 292.33215 94498.081 94498.081 678.46702 678.46702 Loop time of 19.3773 on 1 procs for 1000 steps with 4000 atoms Performance: 4.459 ns/day, 5.383 hours/ns, 51.607 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.162 | 19.162 | 19.162 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044477 | 0.044477 | 0.044477 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15203 | 0.15203 | 0.15203 | 0.0 | 0.78 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554136 ave 554136 max 554136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554136 Ave neighs/atom = 138.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139307844759, Press = 0.851970293421119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1271000 -9080.4134 -9080.4134 -9231.5232 -9231.5232 292.33215 292.33215 94498.081 94498.081 678.46702 678.46702 1272000 -9082.4591 -9082.4591 -9232.6073 -9232.6073 290.47195 290.47195 94522.768 94522.768 -1366.8153 -1366.8153 Loop time of 18.8571 on 1 procs for 1000 steps with 4000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.031 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.644 | 18.644 | 18.644 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04377 | 0.04377 | 0.04377 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.80 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554454 ave 554454 max 554454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554454 Ave neighs/atom = 138.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136947506168, Press = 0.865776455188058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1272000 -9082.4591 -9082.4591 -9232.6073 -9232.6073 290.47195 290.47195 94522.768 94522.768 -1366.8153 -1366.8153 1273000 -9075.8585 -9075.8585 -9228.7662 -9228.7662 295.81034 295.81034 94565.462 94565.462 -909.99401 -909.99401 Loop time of 18.925 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.257 hours/ns, 52.840 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.712 | 18.712 | 18.712 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043765 | 0.043765 | 0.043765 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14994 | 0.14994 | 0.14994 | 0.0 | 0.79 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554220 ave 554220 max 554220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554220 Ave neighs/atom = 138.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136164748554, Press = 0.851449393436291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1273000 -9075.8585 -9075.8585 -9228.7662 -9228.7662 295.81034 295.81034 94565.462 94565.462 -909.99401 -909.99401 1274000 -9077.593 -9077.593 -9232.3479 -9232.3479 299.38387 299.38387 94537.368 94537.368 371.02383 371.02383 Loop time of 18.3301 on 1 procs for 1000 steps with 4000 atoms Performance: 4.714 ns/day, 5.092 hours/ns, 54.555 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.12 | 18.12 | 18.12 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043273 | 0.043273 | 0.043273 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553934 ave 553934 max 553934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553934 Ave neighs/atom = 138.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134871885383, Press = 0.873997382987707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1274000 -9077.593 -9077.593 -9232.3479 -9232.3479 299.38387 299.38387 94537.368 94537.368 371.02383 371.02383 1275000 -9080.3966 -9080.3966 -9232.2033 -9232.2033 293.68032 293.68032 94418.652 94418.652 433.58628 433.58628 Loop time of 18.4286 on 1 procs for 1000 steps with 4000 atoms Performance: 4.688 ns/day, 5.119 hours/ns, 54.264 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.218 | 18.218 | 18.218 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04293 | 0.04293 | 0.04293 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14925 | 0.14925 | 0.14925 | 0.0 | 0.81 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554030 ave 554030 max 554030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554030 Ave neighs/atom = 138.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133081895661, Press = 0.872863852312102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1275000 -9080.3966 -9080.3966 -9232.2033 -9232.2033 293.68032 293.68032 94418.652 94418.652 433.58628 433.58628 1276000 -9076.5565 -9076.5565 -9228.7603 -9228.7603 294.4486 294.4486 94525.254 94525.254 -518.40351 -518.40351 Loop time of 18.3161 on 1 procs for 1000 steps with 4000 atoms Performance: 4.717 ns/day, 5.088 hours/ns, 54.597 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.086 | 18.086 | 18.086 | 0.0 | 98.75 Neigh | 0.018968 | 0.018968 | 0.018968 | 0.0 | 0.10 Comm | 0.043371 | 0.043371 | 0.043371 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14867 | 0.14867 | 0.14867 | 0.0 | 0.81 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553988 ave 553988 max 553988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553988 Ave neighs/atom = 138.497 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133705863583, Press = 0.87131050725896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1276000 -9076.5565 -9076.5565 -9228.7603 -9228.7603 294.4486 294.4486 94525.254 94525.254 -518.40351 -518.40351 1277000 -9073.0731 -9073.0731 -9226.6237 -9226.6237 297.0541 297.0541 94595.817 94595.817 -2777.2906 -2777.2906 Loop time of 19.1867 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.120 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.955 | 18.955 | 18.955 | 0.0 | 98.79 Neigh | 0.016309 | 0.016309 | 0.016309 | 0.0 | 0.09 Comm | 0.044477 | 0.044477 | 0.044477 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15146 | 0.15146 | 0.15146 | 0.0 | 0.79 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554180 ave 554180 max 554180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554180 Ave neighs/atom = 138.545 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134097964163, Press = 0.858927266256109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1277000 -9073.0731 -9073.0731 -9226.6237 -9226.6237 297.0541 297.0541 94595.817 94595.817 -2777.2906 -2777.2906 1278000 -9080.1282 -9080.1282 -9229.1266 -9229.1266 288.24756 288.24756 94519.882 94519.882 -457.41652 -457.41652 Loop time of 19.2001 on 1 procs for 1000 steps with 4000 atoms Performance: 4.500 ns/day, 5.333 hours/ns, 52.083 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.985 | 18.985 | 18.985 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043839 | 0.043839 | 0.043839 | 0.0 | 0.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.15171 | 0.15171 | 0.15171 | 0.0 | 0.79 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553562 ave 553562 max 553562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553562 Ave neighs/atom = 138.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135527192103, Press = 0.854067763336145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1278000 -9080.1282 -9080.1282 -9229.1266 -9229.1266 288.24756 288.24756 94519.882 94519.882 -457.41652 -457.41652 1279000 -9075.255 -9075.255 -9226.9256 -9226.9256 293.41688 293.41688 94507.703 94507.703 505.28578 505.28578 Loop time of 19.056 on 1 procs for 1000 steps with 4000 atoms Performance: 4.534 ns/day, 5.293 hours/ns, 52.477 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.842 | 18.842 | 18.842 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043674 | 0.043674 | 0.043674 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15101 | 0.15101 | 0.15101 | 0.0 | 0.79 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554180 ave 554180 max 554180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554180 Ave neighs/atom = 138.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136398143592, Press = 0.853704526756806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1279000 -9075.255 -9075.255 -9226.9256 -9226.9256 293.41688 293.41688 94507.703 94507.703 505.28578 505.28578 1280000 -9080.4803 -9080.4803 -9232.6657 -9232.6657 294.41285 294.41285 94520.413 94520.413 -120.98333 -120.98333 Loop time of 18.6962 on 1 procs for 1000 steps with 4000 atoms Performance: 4.621 ns/day, 5.193 hours/ns, 53.487 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.484 | 18.484 | 18.484 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043677 | 0.043677 | 0.043677 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14953 | 0.14953 | 0.14953 | 0.0 | 0.80 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554440 ave 554440 max 554440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554440 Ave neighs/atom = 138.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137685347334, Press = 0.862037738598983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1280000 -9080.4803 -9080.4803 -9232.6657 -9232.6657 294.41285 294.41285 94520.413 94520.413 -120.98333 -120.98333 1281000 -9075.0733 -9075.0733 -9229.3377 -9229.3377 298.43488 298.43488 94434.094 94434.094 3855.4689 3855.4689 Loop time of 18.8933 on 1 procs for 1000 steps with 4000 atoms Performance: 4.573 ns/day, 5.248 hours/ns, 52.929 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.681 | 18.681 | 18.681 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043608 | 0.043608 | 0.043608 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.79 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554300 ave 554300 max 554300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554300 Ave neighs/atom = 138.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138457329521, Press = 0.866386361626107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1281000 -9075.0733 -9075.0733 -9229.3377 -9229.3377 298.43488 298.43488 94434.094 94434.094 3855.4689 3855.4689 1282000 -9084.7959 -9084.7959 -9232.686 -9232.686 286.1034 286.1034 94532.122 94532.122 -493.46931 -493.46931 Loop time of 18.9623 on 1 procs for 1000 steps with 4000 atoms Performance: 4.556 ns/day, 5.267 hours/ns, 52.736 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.75 | 18.75 | 18.75 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043674 | 0.043674 | 0.043674 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.14996 | 0.14996 | 0.14996 | 0.0 | 0.79 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554794 ave 554794 max 554794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554794 Ave neighs/atom = 138.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138246534737, Press = 0.863921469069741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1282000 -9084.7959 -9084.7959 -9232.686 -9232.686 286.1034 286.1034 94532.122 94532.122 -493.46931 -493.46931 1283000 -9075.8627 -9075.8627 -9231.8877 -9231.8877 301.84095 301.84095 94509.483 94509.483 1009.7196 1009.7196 Loop time of 19.369 on 1 procs for 1000 steps with 4000 atoms Performance: 4.461 ns/day, 5.380 hours/ns, 51.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.154 | 19.154 | 19.154 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044319 | 0.044319 | 0.044319 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15191 | 0.15191 | 0.15191 | 0.0 | 0.78 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554240 ave 554240 max 554240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554240 Ave neighs/atom = 138.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137123796383, Press = 0.860914633143138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1283000 -9075.8627 -9075.8627 -9231.8877 -9231.8877 301.84095 301.84095 94509.483 94509.483 1009.7196 1009.7196 1284000 -9079.1242 -9079.1242 -9232.2923 -9232.2923 296.31413 296.31413 94573.952 94573.952 2173.4057 2173.4057 Loop time of 19.0728 on 1 procs for 1000 steps with 4000 atoms Performance: 4.530 ns/day, 5.298 hours/ns, 52.431 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.858 | 18.858 | 18.858 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043706 | 0.043706 | 0.043706 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15128 | 0.15128 | 0.15128 | 0.0 | 0.79 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554312 ave 554312 max 554312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554312 Ave neighs/atom = 138.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137200425881, Press = 0.865397368294468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1284000 -9079.1242 -9079.1242 -9232.2923 -9232.2923 296.31413 296.31413 94573.952 94573.952 2173.4057 2173.4057 1285000 -9077.0176 -9077.0176 -9227.9964 -9227.9964 292.07872 292.07872 94518.5 94518.5 620.59793 620.59793 Loop time of 18.5221 on 1 procs for 1000 steps with 4000 atoms Performance: 4.665 ns/day, 5.145 hours/ns, 53.990 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.311 | 18.311 | 18.311 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043147 | 0.043147 | 0.043147 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.80 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553956 ave 553956 max 553956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553956 Ave neighs/atom = 138.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138467593133, Press = 0.861535530273674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1285000 -9077.0176 -9077.0176 -9227.9964 -9227.9964 292.07872 292.07872 94518.5 94518.5 620.59793 620.59793 1286000 -9081.1654 -9081.1654 -9232.2719 -9232.2719 292.32586 292.32586 94554.645 94554.645 -2439.3755 -2439.3755 Loop time of 18.9065 on 1 procs for 1000 steps with 4000 atoms Performance: 4.570 ns/day, 5.252 hours/ns, 52.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.693 | 18.693 | 18.693 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043607 | 0.043607 | 0.043607 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15027 | 0.15027 | 0.15027 | 0.0 | 0.79 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554196 ave 554196 max 554196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554196 Ave neighs/atom = 138.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137273036974, Press = 0.863813387303226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1286000 -9081.1654 -9081.1654 -9232.2719 -9232.2719 292.32586 292.32586 94554.645 94554.645 -2439.3755 -2439.3755 1287000 -9073.8213 -9073.8213 -9227.1858 -9227.1858 296.6939 296.6939 94575.955 94575.955 -944.63913 -944.63913 Loop time of 18.7377 on 1 procs for 1000 steps with 4000 atoms Performance: 4.611 ns/day, 5.205 hours/ns, 53.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.525 | 18.525 | 18.525 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043704 | 0.043704 | 0.043704 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.80 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553964 ave 553964 max 553964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553964 Ave neighs/atom = 138.491 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137672113148, Press = 0.870917057295697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1287000 -9073.8213 -9073.8213 -9227.1858 -9227.1858 296.6939 296.6939 94575.955 94575.955 -944.63913 -944.63913 1288000 -9080.4954 -9080.4954 -9231.2115 -9231.2115 291.57053 291.57053 94432.792 94432.792 1623.7626 1623.7626 Loop time of 18.831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.618 | 18.618 | 18.618 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043807 | 0.043807 | 0.043807 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14996 | 0.14996 | 0.14996 | 0.0 | 0.80 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553744 ave 553744 max 553744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553744 Ave neighs/atom = 138.436 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13859287612, Press = 0.861681985287755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1288000 -9080.4954 -9080.4954 -9231.2115 -9231.2115 291.57053 291.57053 94432.792 94432.792 1623.7626 1623.7626 1289000 -9073.7095 -9073.7095 -9225.5748 -9225.5748 293.79366 293.79366 94519.652 94519.652 -1558.839 -1558.839 Loop time of 18.6767 on 1 procs for 1000 steps with 4000 atoms Performance: 4.626 ns/day, 5.188 hours/ns, 53.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.466 | 18.466 | 18.466 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043195 | 0.043195 | 0.043195 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14912 | 0.14912 | 0.14912 | 0.0 | 0.80 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554786 ave 554786 max 554786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554786 Ave neighs/atom = 138.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139560448752, Press = 0.852452584330637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1289000 -9073.7095 -9073.7095 -9225.5748 -9225.5748 293.79366 293.79366 94519.652 94519.652 -1558.839 -1558.839 1290000 -9078.937 -9078.937 -9232.247 -9232.247 296.5885 296.5885 94588.647 94588.647 -3197.3742 -3197.3742 Loop time of 18.8357 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.232 hours/ns, 53.091 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.623 | 18.623 | 18.623 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043948 | 0.043948 | 0.043948 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1501 | 0.1501 | 0.1501 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554424 ave 554424 max 554424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554424 Ave neighs/atom = 138.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.14034326975, Press = 0.857656156342936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1290000 -9078.937 -9078.937 -9232.247 -9232.247 296.5885 296.5885 94588.647 94588.647 -3197.3742 -3197.3742 1291000 -9077.9015 -9077.9015 -9232.7421 -9232.7421 299.54957 299.54957 94557.237 94557.237 -559.20028 -559.20028 Loop time of 19.1098 on 1 procs for 1000 steps with 4000 atoms Performance: 4.521 ns/day, 5.308 hours/ns, 52.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.895 | 18.895 | 18.895 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044451 | 0.044451 | 0.044451 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.15121 | 0.15121 | 0.15121 | 0.0 | 0.79 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554006 ave 554006 max 554006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554006 Ave neighs/atom = 138.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.140563812841, Press = 0.855815251761553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1291000 -9077.9015 -9077.9015 -9232.7421 -9232.7421 299.54957 299.54957 94557.237 94557.237 -559.20028 -559.20028 1292000 -9081.78 -9081.78 -9231.5591 -9231.5591 289.75784 289.75784 94584.59 94584.59 -1793.5463 -1793.5463 Loop time of 18.3353 on 1 procs for 1000 steps with 4000 atoms Performance: 4.712 ns/day, 5.093 hours/ns, 54.540 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.125 | 18.125 | 18.125 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043335 | 0.043335 | 0.043335 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.81 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554194 ave 554194 max 554194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554194 Ave neighs/atom = 138.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138907105171, Press = 0.844899521473295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1292000 -9081.78 -9081.78 -9231.5591 -9231.5591 289.75784 289.75784 94584.59 94584.59 -1793.5463 -1793.5463 1293000 -9075.1397 -9075.1397 -9232.4843 -9232.4843 304.39391 304.39391 94663.472 94663.472 -1907.1512 -1907.1512 Loop time of 19.404 on 1 procs for 1000 steps with 4000 atoms Performance: 4.453 ns/day, 5.390 hours/ns, 51.536 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.188 | 19.188 | 19.188 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044278 | 0.044278 | 0.044278 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15224 | 0.15224 | 0.15224 | 0.0 | 0.78 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553842 ave 553842 max 553842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553842 Ave neighs/atom = 138.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139488134286, Press = 0.848199481073111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1293000 -9075.1397 -9075.1397 -9232.4843 -9232.4843 304.39391 304.39391 94663.472 94663.472 -1907.1512 -1907.1512 1294000 -9079.8618 -9079.8618 -9230.749 -9230.749 291.90142 291.90142 94619.957 94619.957 -125.76796 -125.76796 Loop time of 18.851 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.236 hours/ns, 53.048 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.621 | 18.621 | 18.621 | 0.0 | 98.78 Neigh | 0.018595 | 0.018595 | 0.018595 | 0.0 | 0.10 Comm | 0.043392 | 0.043392 | 0.043392 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.79 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553754 ave 553754 max 553754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553754 Ave neighs/atom = 138.439 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139903703734, Press = 0.871321600339906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1294000 -9079.8618 -9079.8618 -9230.749 -9230.749 291.90142 291.90142 94619.957 94619.957 -125.76796 -125.76796 1295000 -9075.6945 -9075.6945 -9227.5424 -9227.5424 293.76008 293.76008 94633.536 94633.536 -1647.668 -1647.668 Loop time of 19.0282 on 1 procs for 1000 steps with 4000 atoms Performance: 4.541 ns/day, 5.286 hours/ns, 52.554 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.802 | 18.802 | 18.802 | 0.0 | 98.81 Neigh | 0.013319 | 0.013319 | 0.013319 | 0.0 | 0.07 Comm | 0.043898 | 0.043898 | 0.043898 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15023 | 0.15023 | 0.15023 | 0.0 | 0.79 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553386 ave 553386 max 553386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553386 Ave neighs/atom = 138.346 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141281269479, Press = 0.85550938665388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1295000 -9075.6945 -9075.6945 -9227.5424 -9227.5424 293.76008 293.76008 94633.536 94633.536 -1647.668 -1647.668 1296000 -9081.2659 -9081.2659 -9232.1421 -9232.1421 291.88016 291.88016 94623.404 94623.404 193.01548 193.01548 Loop time of 19.5939 on 1 procs for 1000 steps with 4000 atoms Performance: 4.410 ns/day, 5.443 hours/ns, 51.036 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.377 | 19.377 | 19.377 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044746 | 0.044746 | 0.044746 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15272 | 0.15272 | 0.15272 | 0.0 | 0.78 Other | | 0.01948 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553424 ave 553424 max 553424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553424 Ave neighs/atom = 138.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141894634971, Press = 0.876196346411344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1296000 -9081.2659 -9081.2659 -9232.1421 -9232.1421 291.88016 291.88016 94623.404 94623.404 193.01548 193.01548 1297000 -9083.1315 -9083.1315 -9235.833 -9235.833 295.4114 295.4114 94620.701 94620.701 4031.6473 4031.6473 Loop time of 18.4998 on 1 procs for 1000 steps with 4000 atoms Performance: 4.670 ns/day, 5.139 hours/ns, 54.055 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.289 | 18.289 | 18.289 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043238 | 0.043238 | 0.043238 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14897 | 0.14897 | 0.14897 | 0.0 | 0.81 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553524 ave 553524 max 553524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553524 Ave neighs/atom = 138.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.140699257613, Press = 0.860168072666879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1297000 -9083.1315 -9083.1315 -9235.833 -9235.833 295.4114 295.4114 94620.701 94620.701 4031.6473 4031.6473 1298000 -9080.41 -9080.41 -9232.3915 -9232.3915 294.01845 294.01845 94671.78 94671.78 537.45375 537.45375 Loop time of 19.0925 on 1 procs for 1000 steps with 4000 atoms Performance: 4.525 ns/day, 5.303 hours/ns, 52.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.877 | 18.877 | 18.877 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043432 | 0.043432 | 0.043432 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15315 | 0.15315 | 0.15315 | 0.0 | 0.80 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553988 ave 553988 max 553988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553988 Ave neighs/atom = 138.497 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.140082408156, Press = 0.851688861346177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1298000 -9080.41 -9080.41 -9232.3915 -9232.3915 294.01845 294.01845 94671.78 94671.78 537.45375 537.45375 1299000 -9081.7961 -9081.7961 -9234.2141 -9234.2141 294.86294 294.86294 94643.639 94643.639 -1109.5578 -1109.5578 Loop time of 19.0167 on 1 procs for 1000 steps with 4000 atoms Performance: 4.543 ns/day, 5.282 hours/ns, 52.585 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.803 | 18.803 | 18.803 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043972 | 0.043972 | 0.043972 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15112 | 0.15112 | 0.15112 | 0.0 | 0.79 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553354 ave 553354 max 553354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553354 Ave neighs/atom = 138.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138726651018, Press = 0.836083521517838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1299000 -9081.7961 -9081.7961 -9234.2141 -9234.2141 294.86294 294.86294 94643.639 94643.639 -1109.5578 -1109.5578 1300000 -9084.1601 -9084.1601 -9233.8838 -9233.8838 289.65061 289.65061 94599.853 94599.853 2464.772 2464.772 Loop time of 18.7257 on 1 procs for 1000 steps with 4000 atoms Performance: 4.614 ns/day, 5.202 hours/ns, 53.402 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.514 | 18.514 | 18.514 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043214 | 0.043214 | 0.043214 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14994 | 0.14994 | 0.14994 | 0.0 | 0.80 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553726 ave 553726 max 553726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553726 Ave neighs/atom = 138.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138586788212, Press = 0.854340049768175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1300000 -9084.1601 -9084.1601 -9233.8838 -9233.8838 289.65061 289.65061 94599.853 94599.853 2464.772 2464.772 1301000 -9077.6458 -9077.6458 -9232.5301 -9232.5301 299.63421 299.63421 94698.114 94698.114 -365.77397 -365.77397 Loop time of 19.0948 on 1 procs for 1000 steps with 4000 atoms Performance: 4.525 ns/day, 5.304 hours/ns, 52.370 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.881 | 18.881 | 18.881 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044023 | 0.044023 | 0.044023 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15052 | 0.15052 | 0.15052 | 0.0 | 0.79 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553840 ave 553840 max 553840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553840 Ave neighs/atom = 138.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138619289067, Press = 0.83824122724941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1301000 -9077.6458 -9077.6458 -9232.5301 -9232.5301 299.63421 299.63421 94698.114 94698.114 -365.77397 -365.77397 1302000 -9086.3755 -9086.3755 -9232.6689 -9232.6689 283.01451 283.01451 94637.201 94637.201 -943.12919 -943.12919 Loop time of 19.0111 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.281 hours/ns, 52.601 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.797 | 18.797 | 18.797 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043675 | 0.043675 | 0.043675 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15138 | 0.15138 | 0.15138 | 0.0 | 0.80 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553486 ave 553486 max 553486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553486 Ave neighs/atom = 138.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137465671393, Press = 0.862017454045436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1302000 -9086.3755 -9086.3755 -9232.6689 -9232.6689 283.01451 283.01451 94637.201 94637.201 -943.12919 -943.12919 1303000 -9081.9522 -9081.9522 -9232.3221 -9232.3221 290.90076 290.90076 94689.114 94689.114 307.67038 307.67038 Loop time of 19.1174 on 1 procs for 1000 steps with 4000 atoms Performance: 4.519 ns/day, 5.310 hours/ns, 52.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.903 | 18.903 | 18.903 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044133 | 0.044133 | 0.044133 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15151 | 0.15151 | 0.15151 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553792 ave 553792 max 553792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553792 Ave neighs/atom = 138.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137539548135, Press = 0.834499157780381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1303000 -9081.9522 -9081.9522 -9232.3221 -9232.3221 290.90076 290.90076 94689.114 94689.114 307.67038 307.67038 1304000 -9080.8123 -9080.8123 -9232.8133 -9232.8133 294.05618 294.05618 94650.639 94650.639 1639.301 1639.301 Loop time of 18.352 on 1 procs for 1000 steps with 4000 atoms Performance: 4.708 ns/day, 5.098 hours/ns, 54.490 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.142 | 18.142 | 18.142 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042791 | 0.042791 | 0.042791 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14864 | 0.14864 | 0.14864 | 0.0 | 0.81 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553362 ave 553362 max 553362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553362 Ave neighs/atom = 138.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137274368079, Press = 0.834845434707704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1304000 -9080.8123 -9080.8123 -9232.8133 -9232.8133 294.05618 294.05618 94650.639 94650.639 1639.301 1639.301 1305000 -9081.3676 -9081.3676 -9232.6529 -9232.6529 292.67171 292.67171 94709.42 94709.42 558.41334 558.41334 Loop time of 18.2954 on 1 procs for 1000 steps with 4000 atoms Performance: 4.722 ns/day, 5.082 hours/ns, 54.658 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.085 | 18.085 | 18.085 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043393 | 0.043393 | 0.043393 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1484 | 0.1484 | 0.1484 | 0.0 | 0.81 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553482 ave 553482 max 553482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553482 Ave neighs/atom = 138.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1365015026, Press = 0.855020764204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1305000 -9081.3676 -9081.3676 -9232.6529 -9232.6529 292.67171 292.67171 94709.42 94709.42 558.41334 558.41334 1306000 -9081.0852 -9081.0852 -9233.4866 -9233.4866 294.83084 294.83084 94717.911 94717.911 -2483.1615 -2483.1615 Loop time of 17.8256 on 1 procs for 1000 steps with 4000 atoms Performance: 4.847 ns/day, 4.952 hours/ns, 56.099 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.618 | 17.618 | 17.618 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042712 | 0.042712 | 0.042712 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14664 | 0.14664 | 0.14664 | 0.0 | 0.82 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553386 ave 553386 max 553386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553386 Ave neighs/atom = 138.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135224136276, Press = 0.827975669654469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1306000 -9081.0852 -9081.0852 -9233.4866 -9233.4866 294.83084 294.83084 94717.911 94717.911 -2483.1615 -2483.1615 1307000 -9083.504 -9083.504 -9231.4195 -9231.4195 286.15251 286.15251 94681.062 94681.062 2587.4522 2587.4522 Loop time of 18.5506 on 1 procs for 1000 steps with 4000 atoms Performance: 4.658 ns/day, 5.153 hours/ns, 53.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.321 | 18.321 | 18.321 | 0.0 | 98.76 Neigh | 0.018607 | 0.018607 | 0.018607 | 0.0 | 0.10 Comm | 0.043203 | 0.043203 | 0.043203 | 0.0 | 0.23 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.80 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552670 ave 552670 max 552670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552670 Ave neighs/atom = 138.167 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135280695619, Press = 0.864516311593743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1307000 -9083.504 -9083.504 -9231.4195 -9231.4195 286.15251 286.15251 94681.062 94681.062 2587.4522 2587.4522 1308000 -9075.0565 -9075.0565 -9229.325 -9229.325 298.44284 298.44284 94657.005 94657.005 2680.3653 2680.3653 Loop time of 18.1711 on 1 procs for 1000 steps with 4000 atoms Performance: 4.755 ns/day, 5.048 hours/ns, 55.032 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.963 | 17.963 | 17.963 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042683 | 0.042683 | 0.042683 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14715 | 0.14715 | 0.14715 | 0.0 | 0.81 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553406 ave 553406 max 553406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553406 Ave neighs/atom = 138.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13626807785, Press = 0.8561260801866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1308000 -9075.0565 -9075.0565 -9229.325 -9229.325 298.44284 298.44284 94657.005 94657.005 2680.3653 2680.3653 1309000 -9082.1796 -9082.1796 -9232.024 -9232.024 289.88412 289.88412 94669.811 94669.811 -221.91035 -221.91035 Loop time of 18.0799 on 1 procs for 1000 steps with 4000 atoms Performance: 4.779 ns/day, 5.022 hours/ns, 55.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.871 | 17.871 | 17.871 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042947 | 0.042947 | 0.042947 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14714 | 0.14714 | 0.14714 | 0.0 | 0.81 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553228 ave 553228 max 553228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553228 Ave neighs/atom = 138.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137037612245, Press = 0.847532951231924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1309000 -9082.1796 -9082.1796 -9232.024 -9232.024 289.88412 289.88412 94669.811 94669.811 -221.91035 -221.91035 1310000 -9078.4259 -9078.4259 -9232.2217 -9232.2217 297.52837 297.52837 94706.987 94706.987 -2006.9633 -2006.9633 Loop time of 19.2556 on 1 procs for 1000 steps with 4000 atoms Performance: 4.487 ns/day, 5.349 hours/ns, 51.933 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.041 | 19.041 | 19.041 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044008 | 0.044008 | 0.044008 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15177 | 0.15177 | 0.15177 | 0.0 | 0.79 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553572 ave 553572 max 553572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553572 Ave neighs/atom = 138.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137300305962, Press = 0.823737508343593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1310000 -9078.4259 -9078.4259 -9232.2217 -9232.2217 297.52837 297.52837 94706.987 94706.987 -2006.9633 -2006.9633 1311000 -9080.6576 -9080.6576 -9233.1436 -9233.1436 294.99449 294.99449 94654.014 94654.014 -924.88183 -924.88183 Loop time of 18.9281 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.258 hours/ns, 52.832 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.696 | 18.696 | 18.696 | 0.0 | 98.77 Neigh | 0.018659 | 0.018659 | 0.018659 | 0.0 | 0.10 Comm | 0.043962 | 0.043962 | 0.043962 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15056 | 0.15056 | 0.15056 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552932 ave 552932 max 552932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552932 Ave neighs/atom = 138.233 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136634443958, Press = 0.825126083959673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1311000 -9080.6576 -9080.6576 -9233.1436 -9233.1436 294.99449 294.99449 94654.014 94654.014 -924.88183 -924.88183 1312000 -9085.9394 -9085.9394 -9235.5947 -9235.5947 289.51831 289.51831 94688.151 94688.151 -554.79127 -554.79127 Loop time of 18.9 on 1 procs for 1000 steps with 4000 atoms Performance: 4.571 ns/day, 5.250 hours/ns, 52.910 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.686 | 18.686 | 18.686 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043751 | 0.043751 | 0.043751 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15069 | 0.15069 | 0.15069 | 0.0 | 0.80 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553340 ave 553340 max 553340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553340 Ave neighs/atom = 138.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135989430435, Press = 0.864170481691397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1312000 -9085.9394 -9085.9394 -9235.5947 -9235.5947 289.51831 289.51831 94688.151 94688.151 -554.79127 -554.79127 1313000 -9078.6232 -9078.6232 -9231.8911 -9231.8911 296.50723 296.50723 94728.927 94728.927 -880.5874 -880.5874 Loop time of 19.039 on 1 procs for 1000 steps with 4000 atoms Performance: 4.538 ns/day, 5.289 hours/ns, 52.524 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.825 | 18.825 | 18.825 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043987 | 0.043987 | 0.043987 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15086 | 0.15086 | 0.15086 | 0.0 | 0.79 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553204 ave 553204 max 553204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553204 Ave neighs/atom = 138.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134622207282, Press = 0.825303026324741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1313000 -9078.6232 -9078.6232 -9231.8911 -9231.8911 296.50723 296.50723 94728.927 94728.927 -880.5874 -880.5874 1314000 -9085.5367 -9085.5367 -9236.6458 -9236.6458 292.33089 292.33089 94630.332 94630.332 2493.0445 2493.0445 Loop time of 18.7413 on 1 procs for 1000 steps with 4000 atoms Performance: 4.610 ns/day, 5.206 hours/ns, 53.358 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.529 | 18.529 | 18.529 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043582 | 0.043582 | 0.043582 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.80 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552978 ave 552978 max 552978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552978 Ave neighs/atom = 138.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133961730937, Press = 0.840016568386423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1314000 -9085.5367 -9085.5367 -9236.6458 -9236.6458 292.33089 292.33089 94630.332 94630.332 2493.0445 2493.0445 1315000 -9079.1142 -9079.1142 -9229.6991 -9229.6991 291.31678 291.31678 94782.994 94782.994 -743.07888 -743.07888 Loop time of 19.0388 on 1 procs for 1000 steps with 4000 atoms Performance: 4.538 ns/day, 5.289 hours/ns, 52.524 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.825 | 18.825 | 18.825 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043809 | 0.043809 | 0.043809 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15127 | 0.15127 | 0.15127 | 0.0 | 0.79 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553682 ave 553682 max 553682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553682 Ave neighs/atom = 138.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134410537767, Press = 0.865457751602733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1315000 -9079.1142 -9079.1142 -9229.6991 -9229.6991 291.31678 291.31678 94782.994 94782.994 -743.07888 -743.07888 1316000 -9083.7475 -9083.7475 -9233.4601 -9233.4601 289.62912 289.62912 94802.109 94802.109 -643.88959 -643.88959 Loop time of 20.2105 on 1 procs for 1000 steps with 4000 atoms Performance: 4.275 ns/day, 5.614 hours/ns, 49.479 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.991 | 19.991 | 19.991 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045091 | 0.045091 | 0.045091 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15463 | 0.15463 | 0.15463 | 0.0 | 0.77 Other | | 0.0195 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552702 ave 552702 max 552702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552702 Ave neighs/atom = 138.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13386173658, Press = 0.860126251908951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1316000 -9083.7475 -9083.7475 -9233.4601 -9233.4601 289.62912 289.62912 94802.109 94802.109 -643.88959 -643.88959 1317000 -9082.5416 -9082.5416 -9234.7823 -9234.7823 294.52009 294.52009 94788.284 94788.284 359.10996 359.10996 Loop time of 19.2572 on 1 procs for 1000 steps with 4000 atoms Performance: 4.487 ns/day, 5.349 hours/ns, 51.929 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.024 | 19.024 | 19.024 | 0.0 | 98.79 Neigh | 0.018192 | 0.018192 | 0.018192 | 0.0 | 0.09 Comm | 0.044116 | 0.044116 | 0.044116 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15147 | 0.15147 | 0.15147 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552978 ave 552978 max 552978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552978 Ave neighs/atom = 138.244 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133753162673, Press = 0.851843355306668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1317000 -9082.5416 -9082.5416 -9234.7823 -9234.7823 294.52009 294.52009 94788.284 94788.284 359.10996 359.10996 1318000 -9079.2124 -9079.2124 -9234.2141 -9234.2141 299.8614 299.8614 94771.244 94771.244 -1218.6502 -1218.6502 Loop time of 19.263 on 1 procs for 1000 steps with 4000 atoms Performance: 4.485 ns/day, 5.351 hours/ns, 51.913 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.048 | 19.048 | 19.048 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044168 | 0.044168 | 0.044168 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15214 | 0.15214 | 0.15214 | 0.0 | 0.79 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552622 ave 552622 max 552622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552622 Ave neighs/atom = 138.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133630057354, Press = 0.856524218941761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1318000 -9079.2124 -9079.2124 -9234.2141 -9234.2141 299.8614 299.8614 94771.244 94771.244 -1218.6502 -1218.6502 1319000 -9082.4619 -9082.4619 -9233.8006 -9233.8006 292.77498 292.77498 94767.7 94767.7 -488.09948 -488.09948 Loop time of 18.8593 on 1 procs for 1000 steps with 4000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.024 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.646 | 18.646 | 18.646 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043937 | 0.043937 | 0.043937 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14992 | 0.14992 | 0.14992 | 0.0 | 0.79 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552722 ave 552722 max 552722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552722 Ave neighs/atom = 138.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133993692517, Press = 0.851529869217587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1319000 -9082.4619 -9082.4619 -9233.8006 -9233.8006 292.77498 292.77498 94767.7 94767.7 -488.09948 -488.09948 1320000 -9081.4217 -9081.4217 -9233.772 -9233.772 294.73187 294.73187 94697.509 94697.509 1833.884 1833.884 Loop time of 19.5127 on 1 procs for 1000 steps with 4000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.296 | 19.296 | 19.296 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044246 | 0.044246 | 0.044246 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15316 | 0.15316 | 0.15316 | 0.0 | 0.78 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552860 ave 552860 max 552860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552860 Ave neighs/atom = 138.215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133842279166, Press = 0.850222244480108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1320000 -9081.4217 -9081.4217 -9233.772 -9233.772 294.73187 294.73187 94697.509 94697.509 1833.884 1833.884 1321000 -9085.6054 -9085.6054 -9235.8879 -9235.8879 290.73165 290.73165 94814.641 94814.641 -2852.1656 -2852.1656 Loop time of 18.666 on 1 procs for 1000 steps with 4000 atoms Performance: 4.629 ns/day, 5.185 hours/ns, 53.573 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.454 | 18.454 | 18.454 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043673 | 0.043673 | 0.043673 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.80 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553162 ave 553162 max 553162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553162 Ave neighs/atom = 138.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133187052018, Press = 0.841091754676994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1321000 -9085.6054 -9085.6054 -9235.8879 -9235.8879 290.73165 290.73165 94814.641 94814.641 -2852.1656 -2852.1656 1322000 -9084.0711 -9084.0711 -9237.8202 -9237.8202 297.43799 297.43799 94840.769 94840.769 -84.936927 -84.936927 Loop time of 19.5138 on 1 procs for 1000 steps with 4000 atoms Performance: 4.428 ns/day, 5.421 hours/ns, 51.246 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.285 | 19.285 | 19.285 | 0.0 | 98.83 Neigh | 0.013601 | 0.013601 | 0.013601 | 0.0 | 0.07 Comm | 0.044246 | 0.044246 | 0.044246 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15207 | 0.15207 | 0.15207 | 0.0 | 0.78 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552768 ave 552768 max 552768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552768 Ave neighs/atom = 138.192 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133471346442, Press = 0.839465896018771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1322000 -9084.0711 -9084.0711 -9237.8202 -9237.8202 297.43799 297.43799 94840.769 94840.769 -84.936927 -84.936927 1323000 -9083.6802 -9083.6802 -9234.9782 -9234.9782 292.69623 292.69623 94749.239 94749.239 593.65784 593.65784 Loop time of 18.5637 on 1 procs for 1000 steps with 4000 atoms Performance: 4.654 ns/day, 5.157 hours/ns, 53.869 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.352 | 18.352 | 18.352 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043358 | 0.043358 | 0.043358 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.80 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552292 ave 552292 max 552292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552292 Ave neighs/atom = 138.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134261188479, Press = 0.856081715489455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1323000 -9083.6802 -9083.6802 -9234.9782 -9234.9782 292.69623 292.69623 94749.239 94749.239 593.65784 593.65784 1324000 -9082.3497 -9082.3497 -9233.1518 -9233.1518 291.73684 291.73684 94698.351 94698.351 2345.5719 2345.5719 Loop time of 18.6776 on 1 procs for 1000 steps with 4000 atoms Performance: 4.626 ns/day, 5.188 hours/ns, 53.540 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.466 | 18.466 | 18.466 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043191 | 0.043191 | 0.043191 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.80 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552808 ave 552808 max 552808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552808 Ave neighs/atom = 138.202 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135637538724, Press = 0.842454942938109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1324000 -9082.3497 -9082.3497 -9233.1518 -9233.1518 291.73684 291.73684 94698.351 94698.351 2345.5719 2345.5719 1325000 -9080.7754 -9080.7754 -9233.121 -9233.121 294.72298 294.72298 94789.854 94789.854 1051.0579 1051.0579 Loop time of 19.138 on 1 procs for 1000 steps with 4000 atoms Performance: 4.515 ns/day, 5.316 hours/ns, 52.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.924 | 18.924 | 18.924 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043856 | 0.043856 | 0.043856 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15072 | 0.15072 | 0.15072 | 0.0 | 0.79 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553048 ave 553048 max 553048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553048 Ave neighs/atom = 138.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135399552343, Press = 0.851430521546535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1325000 -9080.7754 -9080.7754 -9233.121 -9233.121 294.72298 294.72298 94789.854 94789.854 1051.0579 1051.0579 1326000 -9087.5575 -9087.5575 -9235.7458 -9235.7458 286.68035 286.68035 94765.31 94765.31 1411.187 1411.187 Loop time of 19.0839 on 1 procs for 1000 steps with 4000 atoms Performance: 4.527 ns/day, 5.301 hours/ns, 52.400 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.869 | 18.869 | 18.869 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043797 | 0.043797 | 0.043797 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15169 | 0.15169 | 0.15169 | 0.0 | 0.79 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552646 ave 552646 max 552646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552646 Ave neighs/atom = 138.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133863239232, Press = 0.860406397322621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1326000 -9087.5575 -9087.5575 -9235.7458 -9235.7458 286.68035 286.68035 94765.31 94765.31 1411.187 1411.187 1327000 -9082.0987 -9082.0987 -9232.1409 -9232.1409 290.26669 290.26669 94832.663 94832.663 567.44174 567.44174 Loop time of 19.045 on 1 procs for 1000 steps with 4000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.507 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.818 | 18.818 | 18.818 | 0.0 | 98.81 Neigh | 0.013426 | 0.013426 | 0.013426 | 0.0 | 0.07 Comm | 0.043804 | 0.043804 | 0.043804 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.79 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553024 ave 553024 max 553024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553024 Ave neighs/atom = 138.256 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133528299812, Press = 0.84600323162236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1327000 -9082.0987 -9082.0987 -9232.1409 -9232.1409 290.26669 290.26669 94832.663 94832.663 567.44174 567.44174 1328000 -9086.6898 -9086.6898 -9235.3628 -9235.3628 287.61795 287.61795 94774.883 94774.883 1080.4784 1080.4784 Loop time of 18.9761 on 1 procs for 1000 steps with 4000 atoms Performance: 4.553 ns/day, 5.271 hours/ns, 52.698 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.762 | 18.762 | 18.762 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043754 | 0.043754 | 0.043754 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15121 | 0.15121 | 0.15121 | 0.0 | 0.80 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552338 ave 552338 max 552338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552338 Ave neighs/atom = 138.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132656162084, Press = 0.846456440677676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1328000 -9086.6898 -9086.6898 -9235.3628 -9235.3628 287.61795 287.61795 94774.883 94774.883 1080.4784 1080.4784 1329000 -9079.1102 -9079.1102 -9232.7964 -9232.7964 297.31649 297.31649 94864.364 94864.364 48.486689 48.486689 Loop time of 18.2665 on 1 procs for 1000 steps with 4000 atoms Performance: 4.730 ns/day, 5.074 hours/ns, 54.745 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.038 | 18.038 | 18.038 | 0.0 | 98.75 Neigh | 0.019081 | 0.019081 | 0.019081 | 0.0 | 0.10 Comm | 0.043141 | 0.043141 | 0.043141 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14796 | 0.14796 | 0.14796 | 0.0 | 0.81 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552350 ave 552350 max 552350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552350 Ave neighs/atom = 138.088 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133588445931, Press = 0.838909478473622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1329000 -9079.1102 -9079.1102 -9232.7964 -9232.7964 297.31649 297.31649 94864.364 94864.364 48.486689 48.486689 1330000 -9085.6145 -9085.6145 -9238.4727 -9238.4727 295.71446 295.71446 94815.779 94815.779 -2408.371 -2408.371 Loop time of 19.3535 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.137 | 19.137 | 19.137 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044134 | 0.044134 | 0.044134 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15283 | 0.15283 | 0.15283 | 0.0 | 0.79 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552378 ave 552378 max 552378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552378 Ave neighs/atom = 138.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134268126818, Press = 0.815632954400455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1330000 -9085.6145 -9085.6145 -9238.4727 -9238.4727 295.71446 295.71446 94815.779 94815.779 -2408.371 -2408.371 1331000 -9074.3296 -9074.3296 -9228.9934 -9228.9934 299.20757 299.20757 94784.72 94784.72 -106.23229 -106.23229 Loop time of 19.7172 on 1 procs for 1000 steps with 4000 atoms Performance: 4.382 ns/day, 5.477 hours/ns, 50.717 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.5 | 19.5 | 19.5 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044663 | 0.044663 | 0.044663 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15356 | 0.15356 | 0.15356 | 0.0 | 0.78 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552778 ave 552778 max 552778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552778 Ave neighs/atom = 138.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135391702977, Press = 0.848855725504776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1331000 -9074.3296 -9074.3296 -9228.9934 -9228.9934 299.20757 299.20757 94784.72 94784.72 -106.23229 -106.23229 1332000 -9085.7112 -9085.7112 -9236.4865 -9236.4865 291.68512 291.68512 94734.509 94734.509 1311.4023 1311.4023 Loop time of 19.3405 on 1 procs for 1000 steps with 4000 atoms Performance: 4.467 ns/day, 5.372 hours/ns, 51.705 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.124 | 19.124 | 19.124 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044431 | 0.044431 | 0.044431 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15271 | 0.15271 | 0.15271 | 0.0 | 0.79 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552954 ave 552954 max 552954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552954 Ave neighs/atom = 138.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136003523549, Press = 0.819842658299733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1332000 -9085.7112 -9085.7112 -9236.4865 -9236.4865 291.68512 291.68512 94734.509 94734.509 1311.4023 1311.4023 1333000 -9088.3653 -9088.3653 -9239.0999 -9239.0999 291.60624 291.60624 94764.829 94764.829 -657.98675 -657.98675 Loop time of 19.2068 on 1 procs for 1000 steps with 4000 atoms Performance: 4.498 ns/day, 5.335 hours/ns, 52.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.992 | 18.992 | 18.992 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044103 | 0.044103 | 0.044103 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15185 | 0.15185 | 0.15185 | 0.0 | 0.79 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553054 ave 553054 max 553054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553054 Ave neighs/atom = 138.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13601352425, Press = 0.838509301896898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1333000 -9088.3653 -9088.3653 -9239.0999 -9239.0999 291.60624 291.60624 94764.829 94764.829 -657.98675 -657.98675 1334000 -9081.9717 -9081.9717 -9233.2602 -9233.2602 292.67774 292.67774 94762.232 94762.232 2227.7483 2227.7483 Loop time of 18.9249 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.257 hours/ns, 52.840 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.711 | 18.711 | 18.711 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043895 | 0.043895 | 0.043895 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.80 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553054 ave 553054 max 553054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553054 Ave neighs/atom = 138.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135780823938, Press = 0.835283557241592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1334000 -9081.9717 -9081.9717 -9233.2602 -9233.2602 292.67774 292.67774 94762.232 94762.232 2227.7483 2227.7483 1335000 -9084.6112 -9084.6112 -9238.3244 -9238.3244 297.3685 297.3685 94852.862 94852.862 1654.0994 1654.0994 Loop time of 19.8507 on 1 procs for 1000 steps with 4000 atoms Performance: 4.353 ns/day, 5.514 hours/ns, 50.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.614 | 19.614 | 19.614 | 0.0 | 98.81 Neigh | 0.019087 | 0.019087 | 0.019087 | 0.0 | 0.10 Comm | 0.044745 | 0.044745 | 0.044745 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15347 | 0.15347 | 0.15347 | 0.0 | 0.77 Other | | 0.01954 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553024 ave 553024 max 553024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553024 Ave neighs/atom = 138.256 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134371065801, Press = 0.835473872901928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1335000 -9084.6112 -9084.6112 -9238.3244 -9238.3244 297.3685 297.3685 94852.862 94852.862 1654.0994 1654.0994 1336000 -9084.7254 -9084.7254 -9236.4703 -9236.4703 293.5608 293.5608 94791.152 94791.152 -1719.9605 -1719.9605 Loop time of 18.438 on 1 procs for 1000 steps with 4000 atoms Performance: 4.686 ns/day, 5.122 hours/ns, 54.236 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.227 | 18.227 | 18.227 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043153 | 0.043153 | 0.043153 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.14856 | 0.14856 | 0.14856 | 0.0 | 0.81 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552402 ave 552402 max 552402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552402 Ave neighs/atom = 138.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134278714844, Press = 0.847710352384232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1336000 -9084.7254 -9084.7254 -9236.4703 -9236.4703 293.5608 293.5608 94791.152 94791.152 -1719.9605 -1719.9605 1337000 -9087.4656 -9087.4656 -9237.9733 -9237.9733 291.16751 291.16751 94812.906 94812.906 -679.83696 -679.83696 Loop time of 20.242 on 1 procs for 1000 steps with 4000 atoms Performance: 4.268 ns/day, 5.623 hours/ns, 49.402 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.022 | 20.022 | 20.022 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045185 | 0.045185 | 0.045185 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15532 | 0.15532 | 0.15532 | 0.0 | 0.77 Other | | 0.01977 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552698 ave 552698 max 552698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552698 Ave neighs/atom = 138.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132724031375, Press = 0.843749939354567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1337000 -9087.4656 -9087.4656 -9237.9733 -9237.9733 291.16751 291.16751 94812.906 94812.906 -679.83696 -679.83696 1338000 -9080.293 -9080.293 -9233.7288 -9233.7288 296.83191 296.83191 94772.547 94772.547 -1468.0123 -1468.0123 Loop time of 18.6976 on 1 procs for 1000 steps with 4000 atoms Performance: 4.621 ns/day, 5.194 hours/ns, 53.483 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.485 | 18.485 | 18.485 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043704 | 0.043704 | 0.043704 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14997 | 0.14997 | 0.14997 | 0.0 | 0.80 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552626 ave 552626 max 552626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552626 Ave neighs/atom = 138.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13241812236, Press = 0.821996238472547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1338000 -9080.293 -9080.293 -9233.7288 -9233.7288 296.83191 296.83191 94772.547 94772.547 -1468.0123 -1468.0123 1339000 -9086.3293 -9086.3293 -9236.0631 -9236.0631 289.67014 289.67014 94821.738 94821.738 -2460.1982 -2460.1982 Loop time of 18.6701 on 1 procs for 1000 steps with 4000 atoms Performance: 4.628 ns/day, 5.186 hours/ns, 53.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.458 | 18.458 | 18.458 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043497 | 0.043497 | 0.043497 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14946 | 0.14946 | 0.14946 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552606 ave 552606 max 552606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552606 Ave neighs/atom = 138.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132207067035, Press = 0.828203881958076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1339000 -9086.3293 -9086.3293 -9236.0631 -9236.0631 289.67014 289.67014 94821.738 94821.738 -2460.1982 -2460.1982 1340000 -9081.1404 -9081.1404 -9234.8258 -9234.8258 297.31499 297.31499 94872.088 94872.088 523.68948 523.68948 Loop time of 18.7995 on 1 procs for 1000 steps with 4000 atoms Performance: 4.596 ns/day, 5.222 hours/ns, 53.193 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.586 | 18.586 | 18.586 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043542 | 0.043542 | 0.043542 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15058 | 0.15058 | 0.15058 | 0.0 | 0.80 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552502 ave 552502 max 552502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552502 Ave neighs/atom = 138.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132067638984, Press = 0.832781163504663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1340000 -9081.1404 -9081.1404 -9234.8258 -9234.8258 297.31499 297.31499 94872.088 94872.088 523.68948 523.68948 1341000 -9084.799 -9084.799 -9236.2413 -9236.2413 292.97545 292.97545 94885.324 94885.324 -1618.1463 -1618.1463 Loop time of 18.1158 on 1 procs for 1000 steps with 4000 atoms Performance: 4.769 ns/day, 5.032 hours/ns, 55.200 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.907 | 17.907 | 17.907 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042468 | 0.042468 | 0.042468 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1481 | 0.1481 | 0.1481 | 0.0 | 0.82 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552296 ave 552296 max 552296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552296 Ave neighs/atom = 138.074 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132191489016, Press = 0.824549142573179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1341000 -9084.799 -9084.799 -9236.2413 -9236.2413 292.97545 292.97545 94885.324 94885.324 -1618.1463 -1618.1463 1342000 -9078.7079 -9078.7079 -9233.0713 -9233.0713 298.62643 298.62643 94845.723 94845.723 -1334.548 -1334.548 Loop time of 18.9842 on 1 procs for 1000 steps with 4000 atoms Performance: 4.551 ns/day, 5.273 hours/ns, 52.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.752 | 18.752 | 18.752 | 0.0 | 98.78 Neigh | 0.018559 | 0.018559 | 0.018559 | 0.0 | 0.10 Comm | 0.043706 | 0.043706 | 0.043706 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15095 | 0.15095 | 0.15095 | 0.0 | 0.80 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551816 ave 551816 max 551816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551816 Ave neighs/atom = 137.954 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132997436839, Press = 0.839149111969947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1342000 -9078.7079 -9078.7079 -9233.0713 -9233.0713 298.62643 298.62643 94845.723 94845.723 -1334.548 -1334.548 1343000 -9083.0928 -9083.0928 -9236.0067 -9236.0067 295.82215 295.82215 94883.679 94883.679 -60.335951 -60.335951 Loop time of 18.6133 on 1 procs for 1000 steps with 4000 atoms Performance: 4.642 ns/day, 5.170 hours/ns, 53.725 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.401 | 18.401 | 18.401 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043401 | 0.043401 | 0.043401 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15027 | 0.15027 | 0.15027 | 0.0 | 0.81 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552348 ave 552348 max 552348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552348 Ave neighs/atom = 138.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133263132221, Press = 0.841185607519709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1343000 -9083.0928 -9083.0928 -9236.0067 -9236.0067 295.82215 295.82215 94883.679 94883.679 -60.335951 -60.335951 1344000 -9087.4544 -9087.4544 -9237.9798 -9237.9798 291.20163 291.20163 94837.623 94837.623 442.15617 442.15617 Loop time of 18.8665 on 1 procs for 1000 steps with 4000 atoms Performance: 4.580 ns/day, 5.241 hours/ns, 53.004 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.635 | 18.635 | 18.635 | 0.0 | 98.77 Neigh | 0.019056 | 0.019056 | 0.019056 | 0.0 | 0.10 Comm | 0.043571 | 0.043571 | 0.043571 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14985 | 0.14985 | 0.14985 | 0.0 | 0.79 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551926 ave 551926 max 551926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551926 Ave neighs/atom = 137.982 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133914030161, Press = 0.830841507524826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1344000 -9087.4544 -9087.4544 -9237.9798 -9237.9798 291.20163 291.20163 94837.623 94837.623 442.15617 442.15617 1345000 -9080.6279 -9080.6279 -9234.2994 -9234.2994 297.28786 297.28786 94815.221 94815.221 4302.9794 4302.9794 Loop time of 18.1073 on 1 procs for 1000 steps with 4000 atoms Performance: 4.772 ns/day, 5.030 hours/ns, 55.226 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.898 | 17.898 | 17.898 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042688 | 0.042688 | 0.042688 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14758 | 0.14758 | 0.14758 | 0.0 | 0.82 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552588 ave 552588 max 552588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552588 Ave neighs/atom = 138.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133481757031, Press = 0.834566976059244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1345000 -9080.6279 -9080.6279 -9234.2994 -9234.2994 297.28786 297.28786 94815.221 94815.221 4302.9794 4302.9794 1346000 -9089.4549 -9089.4549 -9239.5854 -9239.5854 290.43757 290.43757 94871.972 94871.972 -1072.887 -1072.887 Loop time of 18.509 on 1 procs for 1000 steps with 4000 atoms Performance: 4.668 ns/day, 5.141 hours/ns, 54.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.298 | 18.298 | 18.298 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043965 | 0.043965 | 0.043965 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14873 | 0.14873 | 0.14873 | 0.0 | 0.80 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552596 ave 552596 max 552596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552596 Ave neighs/atom = 138.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132496866024, Press = 0.829249351919084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1346000 -9089.4549 -9089.4549 -9239.5854 -9239.5854 290.43757 290.43757 94871.972 94871.972 -1072.887 -1072.887 1347000 -9084.8662 -9084.8662 -9237.9189 -9237.9189 296.09087 296.09087 94909.047 94909.047 -58.03177 -58.03177 Loop time of 18.851 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.236 hours/ns, 53.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.638 | 18.638 | 18.638 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043615 | 0.043615 | 0.043615 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15059 | 0.15059 | 0.15059 | 0.0 | 0.80 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552364 ave 552364 max 552364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552364 Ave neighs/atom = 138.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13241753056, Press = 0.828609624323904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1347000 -9084.8662 -9084.8662 -9237.9189 -9237.9189 296.09087 296.09087 94909.047 94909.047 -58.03177 -58.03177 1348000 -9084.5011 -9084.5011 -9237.7464 -9237.7464 296.46347 296.46347 94884.584 94884.584 539.09406 539.09406 Loop time of 18.7567 on 1 procs for 1000 steps with 4000 atoms Performance: 4.606 ns/day, 5.210 hours/ns, 53.314 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.545 | 18.545 | 18.545 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04368 | 0.04368 | 0.04368 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552064 ave 552064 max 552064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552064 Ave neighs/atom = 138.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131954372065, Press = 0.828942121078249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1348000 -9084.5011 -9084.5011 -9237.7464 -9237.7464 296.46347 296.46347 94884.584 94884.584 539.09406 539.09406 1349000 -9089.0932 -9089.0932 -9237.4405 -9237.4405 286.98791 286.98791 94880.412 94880.412 -1105.7199 -1105.7199 Loop time of 18.2829 on 1 procs for 1000 steps with 4000 atoms Performance: 4.726 ns/day, 5.079 hours/ns, 54.696 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.073 | 18.073 | 18.073 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043 | 0.043 | 0.043 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14808 | 0.14808 | 0.14808 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552182 ave 552182 max 552182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552182 Ave neighs/atom = 138.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130416795392, Press = 0.820111214913171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1349000 -9089.0932 -9089.0932 -9237.4405 -9237.4405 286.98791 286.98791 94880.412 94880.412 -1105.7199 -1105.7199 1350000 -9085.0631 -9085.0631 -9235.8435 -9235.8435 291.69503 291.69503 94977.915 94977.915 -3497.396 -3497.396 Loop time of 19.2084 on 1 procs for 1000 steps with 4000 atoms Performance: 4.498 ns/day, 5.336 hours/ns, 52.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.993 | 18.993 | 18.993 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043979 | 0.043979 | 0.043979 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15206 | 0.15206 | 0.15206 | 0.0 | 0.79 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552172 ave 552172 max 552172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552172 Ave neighs/atom = 138.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130299407075, Press = 0.808656882874094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1350000 -9085.0631 -9085.0631 -9235.8435 -9235.8435 291.69503 291.69503 94977.915 94977.915 -3497.396 -3497.396 1351000 -9082.7187 -9082.7187 -9235.8695 -9235.8695 296.28068 296.28068 94836.864 94836.864 2269.0884 2269.0884 Loop time of 18.7418 on 1 procs for 1000 steps with 4000 atoms Performance: 4.610 ns/day, 5.206 hours/ns, 53.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.529 | 18.529 | 18.529 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043514 | 0.043514 | 0.043514 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551612 ave 551612 max 551612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551612 Ave neighs/atom = 137.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.129682246195, Press = 0.831635611979855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1351000 -9082.7187 -9082.7187 -9235.8695 -9235.8695 296.28068 296.28068 94836.864 94836.864 2269.0884 2269.0884 1352000 -9087.7833 -9087.7833 -9240.1519 -9240.1519 294.76746 294.76746 94887.366 94887.366 -1020.9562 -1020.9562 Loop time of 18.8958 on 1 procs for 1000 steps with 4000 atoms Performance: 4.572 ns/day, 5.249 hours/ns, 52.922 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.683 | 18.683 | 18.683 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043582 | 0.043582 | 0.043582 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15001 | 0.15001 | 0.15001 | 0.0 | 0.79 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552434 ave 552434 max 552434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552434 Ave neighs/atom = 138.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.129543195868, Press = 0.801208108958177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1352000 -9087.7833 -9087.7833 -9240.1519 -9240.1519 294.76746 294.76746 94887.366 94887.366 -1020.9562 -1020.9562 1353000 -9084.091 -9084.091 -9237.8698 -9237.8698 297.49538 297.49538 94876.272 94876.272 -1052.232 -1052.232 Loop time of 17.9692 on 1 procs for 1000 steps with 4000 atoms Performance: 4.808 ns/day, 4.991 hours/ns, 55.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.742 | 17.742 | 17.742 | 0.0 | 98.74 Neigh | 0.018711 | 0.018711 | 0.018711 | 0.0 | 0.10 Comm | 0.042752 | 0.042752 | 0.042752 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14705 | 0.14705 | 0.14705 | 0.0 | 0.82 Other | | 0.01824 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551422 ave 551422 max 551422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551422 Ave neighs/atom = 137.856 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128984816125, Press = 0.845429153773539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1353000 -9084.091 -9084.091 -9237.8698 -9237.8698 297.49538 297.49538 94876.272 94876.272 -1052.232 -1052.232 1354000 -9082.4566 -9082.4566 -9235.377 -9235.377 295.83484 295.83484 94894.291 94894.291 -158.89737 -158.89737 Loop time of 19.2653 on 1 procs for 1000 steps with 4000 atoms Performance: 4.485 ns/day, 5.351 hours/ns, 51.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.051 | 19.051 | 19.051 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043861 | 0.043861 | 0.043861 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15147 | 0.15147 | 0.15147 | 0.0 | 0.79 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552098 ave 552098 max 552098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552098 Ave neighs/atom = 138.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128668850236, Press = 0.825525521546158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1354000 -9082.4566 -9082.4566 -9235.377 -9235.377 295.83484 295.83484 94894.291 94894.291 -158.89737 -158.89737 1355000 -9084.934 -9084.934 -9236.0345 -9236.0345 292.31419 292.31419 94854.292 94854.292 -30.765639 -30.765639 Loop time of 18.7238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.614 ns/day, 5.201 hours/ns, 53.408 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.511 | 18.511 | 18.511 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044189 | 0.044189 | 0.044189 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.80 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552192 ave 552192 max 552192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552192 Ave neighs/atom = 138.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128654410705, Press = 0.82594501401588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1355000 -9084.934 -9084.934 -9236.0345 -9236.0345 292.31419 292.31419 94854.292 94854.292 -30.765639 -30.765639 1356000 -9081.3944 -9081.3944 -9234.35 -9234.35 295.90303 295.90303 94915.791 94915.791 -558.54574 -558.54574 Loop time of 18.6265 on 1 procs for 1000 steps with 4000 atoms Performance: 4.639 ns/day, 5.174 hours/ns, 53.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.4 | 18.4 | 18.4 | 0.0 | 98.79 Neigh | 0.013385 | 0.013385 | 0.013385 | 0.0 | 0.07 Comm | 0.043984 | 0.043984 | 0.043984 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15006 | 0.15006 | 0.15006 | 0.0 | 0.81 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552086 ave 552086 max 552086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552086 Ave neighs/atom = 138.022 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128844267973, Press = 0.798089087134291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1356000 -9081.3944 -9081.3944 -9234.35 -9234.35 295.90303 295.90303 94915.791 94915.791 -558.54574 -558.54574 1357000 -9084.9453 -9084.9453 -9235.328 -9235.328 290.92561 290.92561 94895.213 94895.213 232.94152 232.94152 Loop time of 19.0512 on 1 procs for 1000 steps with 4000 atoms Performance: 4.535 ns/day, 5.292 hours/ns, 52.490 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.836 | 18.836 | 18.836 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044395 | 0.044395 | 0.044395 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15138 | 0.15138 | 0.15138 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551796 ave 551796 max 551796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551796 Ave neighs/atom = 137.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128775274026, Press = 0.80832741739703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1357000 -9084.9453 -9084.9453 -9235.328 -9235.328 290.92561 290.92561 94895.213 94895.213 232.94152 232.94152 1358000 -9087.3066 -9087.3066 -9237.6178 -9237.6178 290.78721 290.78721 94934.08 94934.08 -1128.2538 -1128.2538 Loop time of 19.1326 on 1 procs for 1000 steps with 4000 atoms Performance: 4.516 ns/day, 5.315 hours/ns, 52.267 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.918 | 18.918 | 18.918 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044198 | 0.044198 | 0.044198 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15124 | 0.15124 | 0.15124 | 0.0 | 0.79 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552376 ave 552376 max 552376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552376 Ave neighs/atom = 138.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128479833865, Press = 0.797558178686173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1358000 -9087.3066 -9087.3066 -9237.6178 -9237.6178 290.78721 290.78721 94934.08 94934.08 -1128.2538 -1128.2538 1359000 -9084.4197 -9084.4197 -9237.1079 -9237.1079 295.38569 295.38569 95023.517 95023.517 -1834.7571 -1834.7571 Loop time of 20.0152 on 1 procs for 1000 steps with 4000 atoms Performance: 4.317 ns/day, 5.560 hours/ns, 49.962 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.796 | 19.796 | 19.796 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045246 | 0.045246 | 0.045246 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1547 | 0.1547 | 0.1547 | 0.0 | 0.77 Other | | 0.01966 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551808 ave 551808 max 551808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551808 Ave neighs/atom = 137.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127183812895, Press = 0.819459905964204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1359000 -9084.4197 -9084.4197 -9237.1079 -9237.1079 295.38569 295.38569 95023.517 95023.517 -1834.7571 -1834.7571 1360000 -9090.131 -9090.131 -9239.1499 -9239.1499 288.28722 288.28722 94927.739 94927.739 3425.7969 3425.7969 Loop time of 18.2864 on 1 procs for 1000 steps with 4000 atoms Performance: 4.725 ns/day, 5.080 hours/ns, 54.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.063 | 18.063 | 18.063 | 0.0 | 98.78 Neigh | 0.013602 | 0.013602 | 0.013602 | 0.0 | 0.07 Comm | 0.042936 | 0.042936 | 0.042936 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14809 | 0.14809 | 0.14809 | 0.0 | 0.81 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552382 ave 552382 max 552382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552382 Ave neighs/atom = 138.095 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127063427273, Press = 0.815200576752025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1360000 -9090.131 -9090.131 -9239.1499 -9239.1499 288.28722 288.28722 94927.739 94927.739 3425.7969 3425.7969 1361000 -9083.6099 -9083.6099 -9237.6375 -9237.6375 297.97693 297.97693 94921.141 94921.141 -629.92612 -629.92612 Loop time of 18.9501 on 1 procs for 1000 steps with 4000 atoms Performance: 4.559 ns/day, 5.264 hours/ns, 52.770 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.736 | 18.736 | 18.736 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044128 | 0.044128 | 0.044128 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15068 | 0.15068 | 0.15068 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551916 ave 551916 max 551916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551916 Ave neighs/atom = 137.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.125954629269, Press = 0.816661636578374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1361000 -9083.6099 -9083.6099 -9237.6375 -9237.6375 297.97693 297.97693 94921.141 94921.141 -629.92612 -629.92612 1362000 -9079.4043 -9079.4043 -9233.2937 -9233.2937 297.7096 297.7096 94932.663 94932.663 1342.4589 1342.4589 Loop time of 18.6109 on 1 procs for 1000 steps with 4000 atoms Performance: 4.642 ns/day, 5.170 hours/ns, 53.732 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.399 | 18.399 | 18.399 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043341 | 0.043341 | 0.043341 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.80 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551906 ave 551906 max 551906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551906 Ave neighs/atom = 137.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.125951556947, Press = 0.824281368056369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1362000 -9079.4043 -9079.4043 -9233.2937 -9233.2937 297.7096 297.7096 94932.663 94932.663 1342.4589 1342.4589 1363000 -9087.7855 -9087.7855 -9236.699 -9236.699 288.08322 288.08322 94846.696 94846.696 2604.0486 2604.0486 Loop time of 18.5793 on 1 procs for 1000 steps with 4000 atoms Performance: 4.650 ns/day, 5.161 hours/ns, 53.823 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.367 | 18.367 | 18.367 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043761 | 0.043761 | 0.043761 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14944 | 0.14944 | 0.14944 | 0.0 | 0.80 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551772 ave 551772 max 551772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551772 Ave neighs/atom = 137.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127053883427, Press = 0.838277765178843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1363000 -9087.7855 -9087.7855 -9236.699 -9236.699 288.08322 288.08322 94846.696 94846.696 2604.0486 2604.0486 1364000 -9089.1783 -9089.1783 -9240.0135 -9240.0135 291.80095 291.80095 94784.881 94784.881 4236.2368 4236.2368 Loop time of 18.6608 on 1 procs for 1000 steps with 4000 atoms Performance: 4.630 ns/day, 5.184 hours/ns, 53.588 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.449 | 18.449 | 18.449 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043469 | 0.043469 | 0.043469 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14969 | 0.14969 | 0.14969 | 0.0 | 0.80 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552532 ave 552532 max 552532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552532 Ave neighs/atom = 138.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126288704794, Press = 0.818614999805103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1364000 -9089.1783 -9089.1783 -9240.0135 -9240.0135 291.80095 291.80095 94784.881 94784.881 4236.2368 4236.2368 1365000 -9083.3501 -9083.3501 -9236.672 -9236.672 296.61164 296.61164 94883.802 94883.802 1658.6202 1658.6202 Loop time of 19.4297 on 1 procs for 1000 steps with 4000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.468 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.213 | 19.213 | 19.213 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044446 | 0.044446 | 0.044446 | 0.0 | 0.23 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.15305 | 0.15305 | 0.15305 | 0.0 | 0.79 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552774 ave 552774 max 552774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552774 Ave neighs/atom = 138.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.125580520819, Press = 0.811059998577295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1365000 -9083.3501 -9083.3501 -9236.672 -9236.672 296.61164 296.61164 94883.802 94883.802 1658.6202 1658.6202 1366000 -9078.1694 -9078.1694 -9234.3368 -9234.3368 302.11633 302.11633 94910.213 94910.213 -878.87299 -878.87299 Loop time of 19.226 on 1 procs for 1000 steps with 4000 atoms Performance: 4.494 ns/day, 5.341 hours/ns, 52.013 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.011 | 19.011 | 19.011 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044262 | 0.044262 | 0.044262 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15188 | 0.15188 | 0.15188 | 0.0 | 0.79 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552352 ave 552352 max 552352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552352 Ave neighs/atom = 138.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.125835535175, Press = 0.791171339429524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1366000 -9078.1694 -9078.1694 -9234.3368 -9234.3368 302.11633 302.11633 94910.213 94910.213 -878.87299 -878.87299 1367000 -9087.1109 -9087.1109 -9239.8592 -9239.8592 295.50198 295.50198 94862.554 94862.554 -620.2222 -620.2222 Loop time of 18.6411 on 1 procs for 1000 steps with 4000 atoms Performance: 4.635 ns/day, 5.178 hours/ns, 53.645 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.429 | 18.429 | 18.429 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043547 | 0.043547 | 0.043547 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14988 | 0.14988 | 0.14988 | 0.0 | 0.80 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552204 ave 552204 max 552204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552204 Ave neighs/atom = 138.051 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126465807709, Press = 0.819539596548275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1367000 -9087.1109 -9087.1109 -9239.8592 -9239.8592 295.50198 295.50198 94862.554 94862.554 -620.2222 -620.2222 1368000 -9086.2164 -9086.2164 -9238.1119 -9238.1119 293.85221 293.85221 94874.727 94874.727 1339.7203 1339.7203 Loop time of 19.8271 on 1 procs for 1000 steps with 4000 atoms Performance: 4.358 ns/day, 5.508 hours/ns, 50.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.609 | 19.609 | 19.609 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045022 | 0.045022 | 0.045022 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15375 | 0.15375 | 0.15375 | 0.0 | 0.78 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552502 ave 552502 max 552502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552502 Ave neighs/atom = 138.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127028279679, Press = 0.808987279339883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1368000 -9086.2164 -9086.2164 -9238.1119 -9238.1119 293.85221 293.85221 94874.727 94874.727 1339.7203 1339.7203 1369000 -9079.674 -9079.674 -9232.617 -9232.617 295.87863 295.87863 94884.957 94884.957 5411.4514 5411.4514 Loop time of 18.7199 on 1 procs for 1000 steps with 4000 atoms Performance: 4.615 ns/day, 5.200 hours/ns, 53.419 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.488 | 18.488 | 18.488 | 0.0 | 98.76 Neigh | 0.018727 | 0.018727 | 0.018727 | 0.0 | 0.10 Comm | 0.043713 | 0.043713 | 0.043713 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1501 | 0.1501 | 0.1501 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552668 ave 552668 max 552668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552668 Ave neighs/atom = 138.167 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127884457019, Press = 0.821719657903241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1369000 -9079.674 -9079.674 -9232.617 -9232.617 295.87863 295.87863 94884.957 94884.957 5411.4514 5411.4514 1370000 -9087.0725 -9087.0725 -9237.9075 -9237.9075 291.8004 291.8004 94886.476 94886.476 -412.75834 -412.75834 Loop time of 19.0249 on 1 procs for 1000 steps with 4000 atoms Performance: 4.541 ns/day, 5.285 hours/ns, 52.563 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.811 | 18.811 | 18.811 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043997 | 0.043997 | 0.043997 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15114 | 0.15114 | 0.15114 | 0.0 | 0.79 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552426 ave 552426 max 552426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552426 Ave neighs/atom = 138.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128543123002, Press = 0.807715814936533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1370000 -9087.0725 -9087.0725 -9237.9075 -9237.9075 291.8004 291.8004 94886.476 94886.476 -412.75834 -412.75834 1371000 -9085.8051 -9085.8051 -9236.7371 -9236.7371 291.98829 291.98829 94897.006 94897.006 1326.4915 1326.4915 Loop time of 18.4076 on 1 procs for 1000 steps with 4000 atoms Performance: 4.694 ns/day, 5.113 hours/ns, 54.325 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.196 | 18.196 | 18.196 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043111 | 0.043111 | 0.043111 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14946 | 0.14946 | 0.14946 | 0.0 | 0.81 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552128 ave 552128 max 552128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552128 Ave neighs/atom = 138.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.129419566556, Press = 0.819424554013501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1371000 -9085.8051 -9085.8051 -9236.7371 -9236.7371 291.98829 291.98829 94897.006 94897.006 1326.4915 1326.4915 1372000 -9085.1141 -9085.1141 -9236.1 -9236.1 292.09237 292.09237 94959.606 94959.606 -2649.2528 -2649.2528 Loop time of 18.6615 on 1 procs for 1000 steps with 4000 atoms Performance: 4.630 ns/day, 5.184 hours/ns, 53.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.449 | 18.449 | 18.449 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043556 | 0.043556 | 0.043556 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1499 | 0.1499 | 0.1499 | 0.0 | 0.80 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552198 ave 552198 max 552198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552198 Ave neighs/atom = 138.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128785519873, Press = 0.813341821379831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1372000 -9085.1141 -9085.1141 -9236.1 -9236.1 292.09237 292.09237 94959.606 94959.606 -2649.2528 -2649.2528 1373000 -9090.5454 -9090.5454 -9236.3913 -9236.3913 282.14889 282.14889 94992.882 94992.882 -2925.5429 -2925.5429 Loop time of 17.9306 on 1 procs for 1000 steps with 4000 atoms Performance: 4.819 ns/day, 4.981 hours/ns, 55.771 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.709 | 17.709 | 17.709 | 0.0 | 98.76 Neigh | 0.013336 | 0.013336 | 0.013336 | 0.0 | 0.07 Comm | 0.042584 | 0.042584 | 0.042584 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14719 | 0.14719 | 0.14719 | 0.0 | 0.82 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551752 ave 551752 max 551752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551752 Ave neighs/atom = 137.938 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127813969967, Press = 0.808367745107306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1373000 -9090.5454 -9090.5454 -9236.3913 -9236.3913 282.14889 282.14889 94992.882 94992.882 -2925.5429 -2925.5429 1374000 -9084.4976 -9084.4976 -9237.8286 -9237.8286 296.62918 296.62918 95013.673 95013.673 -613.38114 -613.38114 Loop time of 18.3997 on 1 procs for 1000 steps with 4000 atoms Performance: 4.696 ns/day, 5.111 hours/ns, 54.349 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.172 | 18.172 | 18.172 | 0.0 | 98.76 Neigh | 0.018007 | 0.018007 | 0.018007 | 0.0 | 0.10 Comm | 0.043018 | 0.043018 | 0.043018 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14807 | 0.14807 | 0.14807 | 0.0 | 0.80 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551278 ave 551278 max 551278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551278 Ave neighs/atom = 137.82 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128116116402, Press = 0.828867216844993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1374000 -9084.4976 -9084.4976 -9237.8286 -9237.8286 296.62918 296.62918 95013.673 95013.673 -613.38114 -613.38114 1375000 -9080.4135 -9080.4135 -9235.8481 -9235.8481 300.69883 300.69883 94996.002 94996.002 -1977.2582 -1977.2582 Loop time of 18.0152 on 1 procs for 1000 steps with 4000 atoms Performance: 4.796 ns/day, 5.004 hours/ns, 55.509 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.805 | 17.805 | 17.805 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042823 | 0.042823 | 0.042823 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.83 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551346 ave 551346 max 551346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551346 Ave neighs/atom = 137.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128239626699, Press = 0.79190435921254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1375000 -9080.4135 -9080.4135 -9235.8481 -9235.8481 300.69883 300.69883 94996.002 94996.002 -1977.2582 -1977.2582 1376000 -9087.4897 -9087.4897 -9237.8426 -9237.8426 290.86784 290.86784 94947.835 94947.835 -2062.6029 -2062.6029 Loop time of 18.7723 on 1 procs for 1000 steps with 4000 atoms Performance: 4.603 ns/day, 5.215 hours/ns, 53.270 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.56 | 18.56 | 18.56 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04378 | 0.04378 | 0.04378 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551620 ave 551620 max 551620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551620 Ave neighs/atom = 137.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.129810729585, Press = 0.818350009945838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1376000 -9087.4897 -9087.4897 -9237.8426 -9237.8426 290.86784 290.86784 94947.835 94947.835 -2062.6029 -2062.6029 1377000 -9088.242 -9088.242 -9236.9644 -9236.9644 287.71348 287.71348 95002.207 95002.207 -3434.7532 -3434.7532 Loop time of 18.9079 on 1 procs for 1000 steps with 4000 atoms Performance: 4.570 ns/day, 5.252 hours/ns, 52.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.694 | 18.694 | 18.694 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043712 | 0.043712 | 0.043712 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15087 | 0.15087 | 0.15087 | 0.0 | 0.80 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551902 ave 551902 max 551902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551902 Ave neighs/atom = 137.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130390710015, Press = 0.793611473965665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1377000 -9088.242 -9088.242 -9236.9644 -9236.9644 287.71348 287.71348 95002.207 95002.207 -3434.7532 -3434.7532 1378000 -9085.0075 -9085.0075 -9238.6772 -9238.6772 297.28438 297.28438 94952.913 94952.913 2284.4462 2284.4462 Loop time of 19.1327 on 1 procs for 1000 steps with 4000 atoms Performance: 4.516 ns/day, 5.315 hours/ns, 52.267 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.917 | 18.917 | 18.917 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044839 | 0.044839 | 0.044839 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15176 | 0.15176 | 0.15176 | 0.0 | 0.79 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551594 ave 551594 max 551594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551594 Ave neighs/atom = 137.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1300326605, Press = 0.819075941886792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1378000 -9085.0075 -9085.0075 -9238.6772 -9238.6772 297.28438 297.28438 94952.913 94952.913 2284.4462 2284.4462 1379000 -9086.9347 -9086.9347 -9237.2766 -9237.2766 290.84641 290.84641 94903.164 94903.164 279.00215 279.00215 Loop time of 19.1948 on 1 procs for 1000 steps with 4000 atoms Performance: 4.501 ns/day, 5.332 hours/ns, 52.097 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.98 | 18.98 | 18.98 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044044 | 0.044044 | 0.044044 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15168 | 0.15168 | 0.15168 | 0.0 | 0.79 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551902 ave 551902 max 551902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551902 Ave neighs/atom = 137.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.129680906389, Press = 0.831347338036855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1379000 -9086.9347 -9086.9347 -9237.2766 -9237.2766 290.84641 290.84641 94903.164 94903.164 279.00215 279.00215 1380000 -9091.0245 -9091.0245 -9241.5319 -9241.5319 291.16677 291.16677 94979.293 94979.293 922.6008 922.6008 Loop time of 19.8427 on 1 procs for 1000 steps with 4000 atoms Performance: 4.354 ns/day, 5.512 hours/ns, 50.396 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.624 | 19.624 | 19.624 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044695 | 0.044695 | 0.044695 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15434 | 0.15434 | 0.15434 | 0.0 | 0.78 Other | | 0.01967 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552262 ave 552262 max 552262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552262 Ave neighs/atom = 138.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.129019457067, Press = 0.808085569890458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1380000 -9091.0245 -9091.0245 -9241.5319 -9241.5319 291.16677 291.16677 94979.293 94979.293 922.6008 922.6008 1381000 -9086.9645 -9086.9645 -9241.9364 -9241.9364 299.80361 299.80361 94971.44 94971.44 1740.8011 1740.8011 Loop time of 17.7953 on 1 procs for 1000 steps with 4000 atoms Performance: 4.855 ns/day, 4.943 hours/ns, 56.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.587 | 17.587 | 17.587 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042651 | 0.042651 | 0.042651 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14696 | 0.14696 | 0.14696 | 0.0 | 0.83 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551670 ave 551670 max 551670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551670 Ave neighs/atom = 137.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128557646956, Press = 0.821225983424007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1381000 -9086.9645 -9086.9645 -9241.9364 -9241.9364 299.80361 299.80361 94971.44 94971.44 1740.8011 1740.8011 1382000 -9084.8051 -9084.8051 -9238.4691 -9238.4691 297.27345 297.27345 94908.996 94908.996 2685.4654 2685.4654 Loop time of 18.1872 on 1 procs for 1000 steps with 4000 atoms Performance: 4.751 ns/day, 5.052 hours/ns, 54.984 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.978 | 17.978 | 17.978 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04304 | 0.04304 | 0.04304 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1478 | 0.1478 | 0.1478 | 0.0 | 0.81 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551568 ave 551568 max 551568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551568 Ave neighs/atom = 137.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127499074081, Press = 0.808973963681664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1382000 -9084.8051 -9084.8051 -9238.4691 -9238.4691 297.27345 297.27345 94908.996 94908.996 2685.4654 2685.4654 1383000 -9088.1663 -9088.1663 -9239.4315 -9239.4315 292.63276 292.63276 94926.188 94926.188 -47.468582 -47.468582 Loop time of 18.6766 on 1 procs for 1000 steps with 4000 atoms Performance: 4.626 ns/day, 5.188 hours/ns, 53.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.464 | 18.464 | 18.464 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043747 | 0.043747 | 0.043747 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.80 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552102 ave 552102 max 552102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552102 Ave neighs/atom = 138.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127744969995, Press = 0.816093240890101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1383000 -9088.1663 -9088.1663 -9239.4315 -9239.4315 292.63276 292.63276 94926.188 94926.188 -47.468582 -47.468582 1384000 -9086.1433 -9086.1433 -9238.317 -9238.317 294.39032 294.39032 94901.165 94901.165 2570.975 2570.975 Loop time of 18.3425 on 1 procs for 1000 steps with 4000 atoms Performance: 4.710 ns/day, 5.095 hours/ns, 54.518 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.132 | 18.132 | 18.132 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04294 | 0.04294 | 0.04294 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14853 | 0.14853 | 0.14853 | 0.0 | 0.81 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552032 ave 552032 max 552032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552032 Ave neighs/atom = 138.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127082646106, Press = 0.797000360983622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1384000 -9086.1433 -9086.1433 -9238.317 -9238.317 294.39032 294.39032 94901.165 94901.165 2570.975 2570.975 1385000 -9090.6831 -9090.6831 -9243.0212 -9243.0212 294.70844 294.70844 94958.418 94958.418 4800.3486 4800.3486 Loop time of 18.7426 on 1 procs for 1000 steps with 4000 atoms Performance: 4.610 ns/day, 5.206 hours/ns, 53.354 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.531 | 18.531 | 18.531 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043576 | 0.043576 | 0.043576 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14925 | 0.14925 | 0.14925 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552062 ave 552062 max 552062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552062 Ave neighs/atom = 138.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126382184453, Press = 0.811034731159718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1385000 -9090.6831 -9090.6831 -9243.0212 -9243.0212 294.70844 294.70844 94958.418 94958.418 4800.3486 4800.3486 1386000 -9085.1096 -9085.1096 -9237.6129 -9237.6129 295.02802 295.02802 94934.22 94934.22 360.5072 360.5072 Loop time of 18.2973 on 1 procs for 1000 steps with 4000 atoms Performance: 4.722 ns/day, 5.083 hours/ns, 54.653 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.087 | 18.087 | 18.087 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042882 | 0.042882 | 0.042882 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14843 | 0.14843 | 0.14843 | 0.0 | 0.81 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551702 ave 551702 max 551702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551702 Ave neighs/atom = 137.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126502864538, Press = 0.807755601284073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1386000 -9085.1096 -9085.1096 -9237.6129 -9237.6129 295.02802 295.02802 94934.22 94934.22 360.5072 360.5072 1387000 -9082.1418 -9082.1418 -9235.6982 -9235.6982 297.06527 297.06527 94935 94935 -2006.2061 -2006.2061 Loop time of 18.4113 on 1 procs for 1000 steps with 4000 atoms Performance: 4.693 ns/day, 5.114 hours/ns, 54.314 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.2 | 18.2 | 18.2 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043432 | 0.043432 | 0.043432 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.81 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552090 ave 552090 max 552090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552090 Ave neighs/atom = 138.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127426051086, Press = 0.792440775638008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1387000 -9082.1418 -9082.1418 -9235.6982 -9235.6982 297.06527 297.06527 94935 94935 -2006.2061 -2006.2061 1388000 -9086.5906 -9086.5906 -9239.2676 -9239.2676 295.36386 295.36386 94960.749 94960.749 977.64438 977.64438 Loop time of 18.5225 on 1 procs for 1000 steps with 4000 atoms Performance: 4.665 ns/day, 5.145 hours/ns, 53.988 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.311 | 18.311 | 18.311 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043472 | 0.043472 | 0.043472 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14911 | 0.14911 | 0.14911 | 0.0 | 0.81 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551818 ave 551818 max 551818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551818 Ave neighs/atom = 137.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127380095316, Press = 0.779843068564138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1388000 -9086.5906 -9086.5906 -9239.2676 -9239.2676 295.36386 295.36386 94960.749 94960.749 977.64438 977.64438 1389000 -9090.5397 -9090.5397 -9240.3775 -9240.3775 289.87144 289.87144 94971.874 94971.874 -1057.3126 -1057.3126 Loop time of 19.3783 on 1 procs for 1000 steps with 4000 atoms Performance: 4.459 ns/day, 5.383 hours/ns, 51.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.144 | 19.144 | 19.144 | 0.0 | 98.79 Neigh | 0.018709 | 0.018709 | 0.018709 | 0.0 | 0.10 Comm | 0.044408 | 0.044408 | 0.044408 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15196 | 0.15196 | 0.15196 | 0.0 | 0.78 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551808 ave 551808 max 551808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551808 Ave neighs/atom = 137.952 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127131177057, Press = 0.796902113876866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1389000 -9090.5397 -9090.5397 -9240.3775 -9240.3775 289.87144 289.87144 94971.874 94971.874 -1057.3126 -1057.3126 1390000 -9087.0775 -9087.0775 -9239.0814 -9239.0814 294.06175 294.06175 95015.544 95015.544 -882.65223 -882.65223 Loop time of 18.7259 on 1 procs for 1000 steps with 4000 atoms Performance: 4.614 ns/day, 5.202 hours/ns, 53.402 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.513 | 18.513 | 18.513 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043327 | 0.043327 | 0.043327 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.80 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551624 ave 551624 max 551624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551624 Ave neighs/atom = 137.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.125886747618, Press = 0.784939560700613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1390000 -9087.0775 -9087.0775 -9239.0814 -9239.0814 294.06175 294.06175 95015.544 95015.544 -882.65223 -882.65223 1391000 -9086.1411 -9086.1411 -9237.8422 -9237.8422 293.47602 293.47602 95004.016 95004.016 -109.41504 -109.41504 Loop time of 19.3143 on 1 procs for 1000 steps with 4000 atoms Performance: 4.473 ns/day, 5.365 hours/ns, 51.775 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.084 | 19.084 | 19.084 | 0.0 | 98.81 Neigh | 0.013606 | 0.013606 | 0.013606 | 0.0 | 0.07 Comm | 0.044419 | 0.044419 | 0.044419 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15273 | 0.15273 | 0.15273 | 0.0 | 0.79 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551406 ave 551406 max 551406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551406 Ave neighs/atom = 137.851 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124991526155, Press = 0.788436947731628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1391000 -9086.1411 -9086.1411 -9237.8422 -9237.8422 293.47602 293.47602 95004.016 95004.016 -109.41504 -109.41504 1392000 -9088.2704 -9088.2704 -9241.8628 -9241.8628 297.13507 297.13507 95011.316 95011.316 -2423.0104 -2423.0104 Loop time of 18.5607 on 1 procs for 1000 steps with 4000 atoms Performance: 4.655 ns/day, 5.156 hours/ns, 53.877 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.348 | 18.348 | 18.348 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043546 | 0.043546 | 0.043546 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1498 | 0.1498 | 0.1498 | 0.0 | 0.81 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551730 ave 551730 max 551730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551730 Ave neighs/atom = 137.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124482096624, Press = 0.805829467012291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1392000 -9088.2704 -9088.2704 -9241.8628 -9241.8628 297.13507 297.13507 95011.316 95011.316 -2423.0104 -2423.0104 1393000 -9091.1302 -9091.1302 -9243.7871 -9243.7871 295.32511 295.32511 94986.458 94986.458 -1785.7028 -1785.7028 Loop time of 18.4052 on 1 procs for 1000 steps with 4000 atoms Performance: 4.694 ns/day, 5.113 hours/ns, 54.332 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.194 | 18.194 | 18.194 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043292 | 0.043292 | 0.043292 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.81 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551596 ave 551596 max 551596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551596 Ave neighs/atom = 137.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124325658791, Press = 0.814386108123543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1393000 -9091.1302 -9091.1302 -9243.7871 -9243.7871 295.32511 295.32511 94986.458 94986.458 -1785.7028 -1785.7028 1394000 -9086.0642 -9086.0642 -9237.4013 -9237.4013 292.7719 292.7719 95001.836 95001.836 962.41865 962.41865 Loop time of 18.7302 on 1 procs for 1000 steps with 4000 atoms Performance: 4.613 ns/day, 5.203 hours/ns, 53.390 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.518 | 18.518 | 18.518 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043487 | 0.043487 | 0.043487 | 0.0 | 0.23 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.14969 | 0.14969 | 0.14969 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551530 ave 551530 max 551530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551530 Ave neighs/atom = 137.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123623696994, Press = 0.80905670502312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1394000 -9086.0642 -9086.0642 -9237.4013 -9237.4013 292.7719 292.7719 95001.836 95001.836 962.41865 962.41865 1395000 -9090.5258 -9090.5258 -9239.0632 -9239.0632 287.35577 287.35577 94823.754 94823.754 740.78407 740.78407 Loop time of 20.0687 on 1 procs for 1000 steps with 4000 atoms Performance: 4.305 ns/day, 5.575 hours/ns, 49.829 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.835 | 19.835 | 19.835 | 0.0 | 98.83 Neigh | 0.013606 | 0.013606 | 0.013606 | 0.0 | 0.07 Comm | 0.045279 | 0.045279 | 0.045279 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15536 | 0.15536 | 0.15536 | 0.0 | 0.77 Other | | 0.01957 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552022 ave 552022 max 552022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552022 Ave neighs/atom = 138.006 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123150212946, Press = 0.794327781832637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1395000 -9090.5258 -9090.5258 -9239.0632 -9239.0632 287.35577 287.35577 94823.754 94823.754 740.78407 740.78407 1396000 -9084.0132 -9084.0132 -9235.5929 -9235.5929 293.24125 293.24125 94951.015 94951.015 2036.3775 2036.3775 Loop time of 18.8687 on 1 procs for 1000 steps with 4000 atoms Performance: 4.579 ns/day, 5.241 hours/ns, 52.998 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.656 | 18.656 | 18.656 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043603 | 0.043603 | 0.043603 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15054 | 0.15054 | 0.15054 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552610 ave 552610 max 552610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552610 Ave neighs/atom = 138.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124029545314, Press = 0.810361815405393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1396000 -9084.0132 -9084.0132 -9235.5929 -9235.5929 293.24125 293.24125 94951.015 94951.015 2036.3775 2036.3775 1397000 -9090.871 -9090.871 -9240.8996 -9240.8996 290.24052 290.24052 94929.71 94929.71 -76.736434 -76.736434 Loop time of 17.6155 on 1 procs for 1000 steps with 4000 atoms Performance: 4.905 ns/day, 4.893 hours/ns, 56.768 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.396 | 17.396 | 17.396 | 0.0 | 98.75 Neigh | 0.013361 | 0.013361 | 0.013361 | 0.0 | 0.08 Comm | 0.042356 | 0.042356 | 0.042356 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14564 | 0.14564 | 0.14564 | 0.0 | 0.83 Other | | 0.01827 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551968 ave 551968 max 551968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551968 Ave neighs/atom = 137.992 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124454032091, Press = 0.796280289932274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1397000 -9090.871 -9090.871 -9240.8996 -9240.8996 290.24052 290.24052 94929.71 94929.71 -76.736434 -76.736434 1398000 -9091.4044 -9091.4044 -9241.0641 -9241.0641 289.52687 289.52687 94994.989 94994.989 -1942.1482 -1942.1482 Loop time of 18.6765 on 1 procs for 1000 steps with 4000 atoms Performance: 4.626 ns/day, 5.188 hours/ns, 53.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.451 | 18.451 | 18.451 | 0.0 | 98.79 Neigh | 0.013314 | 0.013314 | 0.013314 | 0.0 | 0.07 Comm | 0.04369 | 0.04369 | 0.04369 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14959 | 0.14959 | 0.14959 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551948 ave 551948 max 551948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551948 Ave neighs/atom = 137.987 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12346164582, Press = 0.800170806729058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1398000 -9091.4044 -9091.4044 -9241.0641 -9241.0641 289.52687 289.52687 94994.989 94994.989 -1942.1482 -1942.1482 1399000 -9091.1857 -9091.1857 -9243.8235 -9243.8235 295.2882 295.2882 95013.136 95013.136 -1595.1214 -1595.1214 Loop time of 18.7863 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.230 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.573 | 18.573 | 18.573 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043626 | 0.043626 | 0.043626 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551692 ave 551692 max 551692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551692 Ave neighs/atom = 137.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12361129735, Press = 0.77882147727833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1399000 -9091.1857 -9091.1857 -9243.8235 -9243.8235 295.2882 295.2882 95013.136 95013.136 -1595.1214 -1595.1214 1400000 -9085.1878 -9085.1878 -9237.3552 -9237.3552 294.37806 294.37806 94877.269 94877.269 3014.7373 3014.7373 Loop time of 19.5575 on 1 procs for 1000 steps with 4000 atoms Performance: 4.418 ns/day, 5.433 hours/ns, 51.131 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.34 | 19.34 | 19.34 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044783 | 0.044783 | 0.044783 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1535 | 0.1535 | 0.1535 | 0.0 | 0.78 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551364 ave 551364 max 551364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551364 Ave neighs/atom = 137.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124887372036, Press = 0.807485658601403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1400000 -9085.1878 -9085.1878 -9237.3552 -9237.3552 294.37806 294.37806 94877.269 94877.269 3014.7373 3014.7373 1401000 -9091.3231 -9091.3231 -9241.2055 -9241.2055 289.95762 289.95762 94965.25 94965.25 -1200.4896 -1200.4896 Loop time of 18.7374 on 1 procs for 1000 steps with 4000 atoms Performance: 4.611 ns/day, 5.205 hours/ns, 53.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.506 | 18.506 | 18.506 | 0.0 | 98.76 Neigh | 0.018944 | 0.018944 | 0.018944 | 0.0 | 0.10 Comm | 0.043852 | 0.043852 | 0.043852 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15003 | 0.15003 | 0.15003 | 0.0 | 0.80 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551626 ave 551626 max 551626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551626 Ave neighs/atom = 137.906 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124907289431, Press = 0.778266695649381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1401000 -9091.3231 -9091.3231 -9241.2055 -9241.2055 289.95762 289.95762 94965.25 94965.25 -1200.4896 -1200.4896 1402000 -9084.0584 -9084.0584 -9240.3155 -9240.3155 302.28999 302.28999 95034.148 95034.148 -2326.33 -2326.33 Loop time of 18.34 on 1 procs for 1000 steps with 4000 atoms Performance: 4.711 ns/day, 5.094 hours/ns, 54.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.129 | 18.129 | 18.129 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042896 | 0.042896 | 0.042896 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.81 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551754 ave 551754 max 551754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551754 Ave neighs/atom = 137.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.125055576621, Press = 0.810967466254719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1402000 -9084.0584 -9084.0584 -9240.3155 -9240.3155 302.28999 302.28999 95034.148 95034.148 -2326.33 -2326.33 1403000 -9090.7856 -9090.7856 -9239.1879 -9239.1879 287.09432 287.09432 94868.314 94868.314 743.93665 743.93665 Loop time of 19.0376 on 1 procs for 1000 steps with 4000 atoms Performance: 4.538 ns/day, 5.288 hours/ns, 52.528 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.809 | 18.809 | 18.809 | 0.0 | 98.80 Neigh | 0.013597 | 0.013597 | 0.013597 | 0.0 | 0.07 Comm | 0.043931 | 0.043931 | 0.043931 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15142 | 0.15142 | 0.15142 | 0.0 | 0.80 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552086 ave 552086 max 552086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552086 Ave neighs/atom = 138.022 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.125416897759, Press = 0.797501901285337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1403000 -9090.7856 -9090.7856 -9239.1879 -9239.1879 287.09432 287.09432 94868.314 94868.314 743.93665 743.93665 1404000 -9090.2148 -9090.2148 -9240.4231 -9240.4231 290.58798 290.58798 95015.73 95015.73 -2405.4056 -2405.4056 Loop time of 19.4777 on 1 procs for 1000 steps with 4000 atoms Performance: 4.436 ns/day, 5.410 hours/ns, 51.341 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.261 | 19.261 | 19.261 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044634 | 0.044634 | 0.044634 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15298 | 0.15298 | 0.15298 | 0.0 | 0.79 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552538 ave 552538 max 552538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552538 Ave neighs/atom = 138.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.125444128476, Press = 0.795117629415194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1404000 -9090.2148 -9090.2148 -9240.4231 -9240.4231 290.58798 290.58798 95015.73 95015.73 -2405.4056 -2405.4056 1405000 -9088.1696 -9088.1696 -9241.1092 -9241.1092 295.87209 295.87209 94970.594 94970.594 -2230.6118 -2230.6118 Loop time of 18.9406 on 1 procs for 1000 steps with 4000 atoms Performance: 4.562 ns/day, 5.261 hours/ns, 52.797 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.727 | 18.727 | 18.727 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043619 | 0.043619 | 0.043619 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.80 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551500 ave 551500 max 551500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551500 Ave neighs/atom = 137.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124047981449, Press = 0.805014268404218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1405000 -9088.1696 -9088.1696 -9241.1092 -9241.1092 295.87209 295.87209 94970.594 94970.594 -2230.6118 -2230.6118 1406000 -9086.6992 -9086.6992 -9239.4023 -9239.4023 295.41446 295.41446 94957.389 94957.389 -335.21944 -335.21944 Loop time of 18.4367 on 1 procs for 1000 steps with 4000 atoms Performance: 4.686 ns/day, 5.121 hours/ns, 54.240 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.225 | 18.225 | 18.225 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043607 | 0.043607 | 0.043607 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1491 | 0.1491 | 0.1491 | 0.0 | 0.81 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551638 ave 551638 max 551638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551638 Ave neighs/atom = 137.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123423924907, Press = 0.804093471194344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1406000 -9086.6992 -9086.6992 -9239.4023 -9239.4023 295.41446 295.41446 94957.389 94957.389 -335.21944 -335.21944 1407000 -9087.8694 -9087.8694 -9240.3517 -9240.3517 294.98736 294.98736 94956.026 94956.026 530.02946 530.02946 Loop time of 18.2676 on 1 procs for 1000 steps with 4000 atoms Performance: 4.730 ns/day, 5.074 hours/ns, 54.742 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.058 | 18.058 | 18.058 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042834 | 0.042834 | 0.042834 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14779 | 0.14779 | 0.14779 | 0.0 | 0.81 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551650 ave 551650 max 551650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551650 Ave neighs/atom = 137.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124726281597, Press = 0.807548784333023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1407000 -9087.8694 -9087.8694 -9240.3517 -9240.3517 294.98736 294.98736 94956.026 94956.026 530.02946 530.02946 1408000 -9088.6382 -9088.6382 -9241.252 -9241.252 295.2419 295.2419 95036.787 95036.787 -1760.5053 -1760.5053 Loop time of 18.881 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.963 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.654 | 18.654 | 18.654 | 0.0 | 98.80 Neigh | 0.013454 | 0.013454 | 0.013454 | 0.0 | 0.07 Comm | 0.043864 | 0.043864 | 0.043864 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15055 | 0.15055 | 0.15055 | 0.0 | 0.80 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551452 ave 551452 max 551452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551452 Ave neighs/atom = 137.863 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1242049932, Press = 0.807300542370788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1408000 -9088.6382 -9088.6382 -9241.252 -9241.252 295.2419 295.2419 95036.787 95036.787 -1760.5053 -1760.5053 1409000 -9094.8096 -9094.8096 -9242.5136 -9242.5136 285.74335 285.74335 95018.931 95018.931 -2672.1182 -2672.1182 Loop time of 19.1343 on 1 procs for 1000 steps with 4000 atoms Performance: 4.515 ns/day, 5.315 hours/ns, 52.262 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.919 | 18.919 | 18.919 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043768 | 0.043768 | 0.043768 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1524 | 0.1524 | 0.1524 | 0.0 | 0.80 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551188 ave 551188 max 551188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551188 Ave neighs/atom = 137.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123311792073, Press = 0.785477439031616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1409000 -9094.8096 -9094.8096 -9242.5136 -9242.5136 285.74335 285.74335 95018.931 95018.931 -2672.1182 -2672.1182 1410000 -9088.0282 -9088.0282 -9240.774 -9240.774 295.49717 295.49717 94938.489 94938.489 1961.7395 1961.7395 Loop time of 19.1314 on 1 procs for 1000 steps with 4000 atoms Performance: 4.516 ns/day, 5.314 hours/ns, 52.270 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.916 | 18.916 | 18.916 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044017 | 0.044017 | 0.044017 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15292 | 0.15292 | 0.15292 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551114 ave 551114 max 551114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551114 Ave neighs/atom = 137.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122888565047, Press = 0.772060982615489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1410000 -9088.0282 -9088.0282 -9240.774 -9240.774 295.49717 295.49717 94938.489 94938.489 1961.7395 1961.7395 1411000 -9086.2392 -9086.2392 -9238.9478 -9238.9478 295.42509 295.42509 94914.442 94914.442 1788.0766 1788.0766 Loop time of 18.9677 on 1 procs for 1000 steps with 4000 atoms Performance: 4.555 ns/day, 5.269 hours/ns, 52.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.742 | 18.742 | 18.742 | 0.0 | 98.81 Neigh | 0.013324 | 0.013324 | 0.013324 | 0.0 | 0.07 Comm | 0.043455 | 0.043455 | 0.043455 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15046 | 0.15046 | 0.15046 | 0.0 | 0.79 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551588 ave 551588 max 551588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551588 Ave neighs/atom = 137.897 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123194303664, Press = 0.795690990182986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1411000 -9086.2392 -9086.2392 -9238.9478 -9238.9478 295.42509 295.42509 94914.442 94914.442 1788.0766 1788.0766 1412000 -9089.7499 -9089.7499 -9238.997 -9238.997 288.72864 288.72864 94963.215 94963.215 -213.00684 -213.00684 Loop time of 17.5199 on 1 procs for 1000 steps with 4000 atoms Performance: 4.932 ns/day, 4.867 hours/ns, 57.078 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.314 | 17.314 | 17.314 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04224 | 0.04224 | 0.04224 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14559 | 0.14559 | 0.14559 | 0.0 | 0.83 Other | | 0.01846 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551872 ave 551872 max 551872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551872 Ave neighs/atom = 137.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124397722065, Press = 0.799300582646406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1412000 -9089.7499 -9089.7499 -9238.997 -9238.997 288.72864 288.72864 94963.215 94963.215 -213.00684 -213.00684 1413000 -9086.7355 -9086.7355 -9238.4625 -9238.4625 293.5262 293.5262 94855.82 94855.82 2478.4067 2478.4067 Loop time of 18.928 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.258 hours/ns, 52.832 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.714 | 18.714 | 18.714 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043655 | 0.043655 | 0.043655 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15141 | 0.15141 | 0.15141 | 0.0 | 0.80 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551450 ave 551450 max 551450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551450 Ave neighs/atom = 137.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124993449887, Press = 0.781571336914951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1413000 -9086.7355 -9086.7355 -9238.4625 -9238.4625 293.5262 293.5262 94855.82 94855.82 2478.4067 2478.4067 1414000 -9090.5596 -9090.5596 -9239.5389 -9239.5389 288.21054 288.21054 95002.599 95002.599 352.95724 352.95724 Loop time of 18.2514 on 1 procs for 1000 steps with 4000 atoms Performance: 4.734 ns/day, 5.070 hours/ns, 54.790 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.042 | 18.042 | 18.042 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042784 | 0.042784 | 0.042784 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14837 | 0.14837 | 0.14837 | 0.0 | 0.81 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552326 ave 552326 max 552326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552326 Ave neighs/atom = 138.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124600077508, Press = 0.795213170112023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1414000 -9090.5596 -9090.5596 -9239.5389 -9239.5389 288.21054 288.21054 95002.599 95002.599 352.95724 352.95724 1415000 -9089.4874 -9089.4874 -9242.4884 -9242.4884 295.99087 295.99087 94809.649 94809.649 4417.1634 4417.1634 Loop time of 18.8531 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.042 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.626 | 18.626 | 18.626 | 0.0 | 98.80 Neigh | 0.013315 | 0.013315 | 0.013315 | 0.0 | 0.07 Comm | 0.043449 | 0.043449 | 0.043449 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.80 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551238 ave 551238 max 551238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551238 Ave neighs/atom = 137.81 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124833528989, Press = 0.800977238576502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1415000 -9089.4874 -9089.4874 -9242.4884 -9242.4884 295.99087 295.99087 94809.649 94809.649 4417.1634 4417.1634 1416000 -9093.5967 -9093.5967 -9245.0329 -9245.0329 292.96366 292.96366 94908.118 94908.118 496.19742 496.19742 Loop time of 18.4624 on 1 procs for 1000 steps with 4000 atoms Performance: 4.680 ns/day, 5.128 hours/ns, 54.164 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.252 | 18.252 | 18.252 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042938 | 0.042938 | 0.042938 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.81 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552682 ave 552682 max 552682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552682 Ave neighs/atom = 138.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123389354322, Press = 0.78508566705704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1416000 -9093.5967 -9093.5967 -9245.0329 -9245.0329 292.96366 292.96366 94908.118 94908.118 496.19742 496.19742 1417000 -9089.4378 -9089.4378 -9243.136 -9243.136 297.33962 297.33962 95030.537 95030.537 1709.6845 1709.6845 Loop time of 17.8495 on 1 procs for 1000 steps with 4000 atoms Performance: 4.840 ns/day, 4.958 hours/ns, 56.024 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.64 | 17.64 | 17.64 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043629 | 0.043629 | 0.043629 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14739 | 0.14739 | 0.14739 | 0.0 | 0.83 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551916 ave 551916 max 551916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551916 Ave neighs/atom = 137.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122718173532, Press = 0.812468491935626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1417000 -9089.4378 -9089.4378 -9243.136 -9243.136 297.33962 297.33962 95030.537 95030.537 1709.6845 1709.6845 1418000 -9088.9022 -9088.9022 -9239.9927 -9239.9927 292.29489 292.29489 94912.737 94912.737 -149.1995 -149.1995 Loop time of 19.516 on 1 procs for 1000 steps with 4000 atoms Performance: 4.427 ns/day, 5.421 hours/ns, 51.240 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.3 | 19.3 | 19.3 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044512 | 0.044512 | 0.044512 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1523 | 0.1523 | 0.1523 | 0.0 | 0.78 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551282 ave 551282 max 551282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551282 Ave neighs/atom = 137.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121760010243, Press = 0.81533436783326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1418000 -9088.9022 -9088.9022 -9239.9927 -9239.9927 292.29489 292.29489 94912.737 94912.737 -149.1995 -149.1995 1419000 -9092.1503 -9092.1503 -9242.6325 -9242.6325 291.11792 291.11792 94928.454 94928.454 374.48838 374.48838 Loop time of 17.9834 on 1 procs for 1000 steps with 4000 atoms Performance: 4.804 ns/day, 4.995 hours/ns, 55.607 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.775 | 17.775 | 17.775 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042782 | 0.042782 | 0.042782 | 0.0 | 0.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14743 | 0.14743 | 0.14743 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551722 ave 551722 max 551722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551722 Ave neighs/atom = 137.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121855656087, Press = 0.794416146599839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1419000 -9092.1503 -9092.1503 -9242.6325 -9242.6325 291.11792 291.11792 94928.454 94928.454 374.48838 374.48838 1420000 -9090.5305 -9090.5305 -9241.8302 -9241.8302 292.69955 292.69955 94888.647 94888.647 1706.6632 1706.6632 Loop time of 19.0974 on 1 procs for 1000 steps with 4000 atoms Performance: 4.524 ns/day, 5.305 hours/ns, 52.363 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.884 | 18.884 | 18.884 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043702 | 0.043702 | 0.043702 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.79 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551984 ave 551984 max 551984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551984 Ave neighs/atom = 137.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123346601731, Press = 0.787538427099351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1420000 -9090.5305 -9090.5305 -9241.8302 -9241.8302 292.69955 292.69955 94888.647 94888.647 1706.6632 1706.6632 1421000 -9088.4999 -9088.4999 -9239.8004 -9239.8004 292.70107 292.70107 94981.07 94981.07 -2259.1845 -2259.1845 Loop time of 19.1236 on 1 procs for 1000 steps with 4000 atoms Performance: 4.518 ns/day, 5.312 hours/ns, 52.291 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.891 | 18.891 | 18.891 | 0.0 | 98.78 Neigh | 0.018644 | 0.018644 | 0.018644 | 0.0 | 0.10 Comm | 0.043994 | 0.043994 | 0.043994 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.79 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551650 ave 551650 max 551650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551650 Ave neighs/atom = 137.912 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123451051927, Press = 0.808609891106562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1421000 -9088.4999 -9088.4999 -9239.8004 -9239.8004 292.70107 292.70107 94981.07 94981.07 -2259.1845 -2259.1845 1422000 -9092.434 -9092.434 -9244.9881 -9244.9881 295.12621 295.12621 94998.724 94998.724 -1536.0309 -1536.0309 Loop time of 19.1706 on 1 procs for 1000 steps with 4000 atoms Performance: 4.507 ns/day, 5.325 hours/ns, 52.163 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.956 | 18.956 | 18.956 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043804 | 0.043804 | 0.043804 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.79 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551618 ave 551618 max 551618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551618 Ave neighs/atom = 137.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123163836309, Press = 0.796057802122164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1422000 -9092.434 -9092.434 -9244.9881 -9244.9881 295.12621 295.12621 94998.724 94998.724 -1536.0309 -1536.0309 1423000 -9086.5425 -9086.5425 -9240.4231 -9240.4231 297.69235 297.69235 94940.653 94940.653 -564.90213 -564.90213 Loop time of 18.2066 on 1 procs for 1000 steps with 4000 atoms Performance: 4.746 ns/day, 5.057 hours/ns, 54.925 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.996 | 17.996 | 17.996 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042922 | 0.042922 | 0.042922 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1485 | 0.1485 | 0.1485 | 0.0 | 0.82 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551516 ave 551516 max 551516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551516 Ave neighs/atom = 137.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122867972491, Press = 0.790745586358434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1423000 -9086.5425 -9086.5425 -9240.4231 -9240.4231 297.69235 297.69235 94940.653 94940.653 -564.90213 -564.90213 1424000 -9091.3888 -9091.3888 -9241.9475 -9241.9475 291.26611 291.26611 94918.821 94918.821 285.964 285.964 Loop time of 18.1455 on 1 procs for 1000 steps with 4000 atoms Performance: 4.762 ns/day, 5.040 hours/ns, 55.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.935 | 17.935 | 17.935 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042867 | 0.042867 | 0.042867 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.82 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551812 ave 551812 max 551812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551812 Ave neighs/atom = 137.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123797868799, Press = 0.816631787278526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1424000 -9091.3888 -9091.3888 -9241.9475 -9241.9475 291.26611 291.26611 94918.821 94918.821 285.964 285.964 1425000 -9091.6436 -9091.6436 -9244.5097 -9244.5097 295.72975 295.72975 94944.035 94944.035 -2257.4902 -2257.4902 Loop time of 18.1214 on 1 procs for 1000 steps with 4000 atoms Performance: 4.768 ns/day, 5.034 hours/ns, 55.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.912 | 17.912 | 17.912 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04304 | 0.04304 | 0.04304 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14767 | 0.14767 | 0.14767 | 0.0 | 0.81 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551778 ave 551778 max 551778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551778 Ave neighs/atom = 137.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1244840706, Press = 0.784549460791353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1425000 -9091.6436 -9091.6436 -9244.5097 -9244.5097 295.72975 295.72975 94944.035 94944.035 -2257.4902 -2257.4902 1426000 -9088.9742 -9088.9742 -9243.528 -9243.528 298.99475 298.99475 94961.212 94961.212 294.03877 294.03877 Loop time of 18.0156 on 1 procs for 1000 steps with 4000 atoms Performance: 4.796 ns/day, 5.004 hours/ns, 55.507 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.807 | 17.807 | 17.807 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042626 | 0.042626 | 0.042626 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14768 | 0.14768 | 0.14768 | 0.0 | 0.82 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551826 ave 551826 max 551826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551826 Ave neighs/atom = 137.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123478183487, Press = 0.787626377434116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1426000 -9088.9742 -9088.9742 -9243.528 -9243.528 298.99475 298.99475 94961.212 94961.212 294.03877 294.03877 1427000 -9094.5328 -9094.5328 -9242.0503 -9242.0503 285.38261 285.38261 94933.237 94933.237 712.64569 712.64569 Loop time of 18.0986 on 1 procs for 1000 steps with 4000 atoms Performance: 4.774 ns/day, 5.027 hours/ns, 55.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.889 | 17.889 | 17.889 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042844 | 0.042844 | 0.042844 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14797 | 0.14797 | 0.14797 | 0.0 | 0.82 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551684 ave 551684 max 551684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551684 Ave neighs/atom = 137.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123399153435, Press = 0.783288755732932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1427000 -9094.5328 -9094.5328 -9242.0503 -9242.0503 285.38261 285.38261 94933.237 94933.237 712.64569 712.64569 1428000 -9090.9661 -9090.9661 -9243.2052 -9243.2052 294.51683 294.51683 94938.502 94938.502 -2268.624 -2268.624 Loop time of 18.2547 on 1 procs for 1000 steps with 4000 atoms Performance: 4.733 ns/day, 5.071 hours/ns, 54.781 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.045 | 18.045 | 18.045 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043033 | 0.043033 | 0.043033 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.81 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551884 ave 551884 max 551884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551884 Ave neighs/atom = 137.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122338332208, Press = 0.798943185630018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1428000 -9090.9661 -9090.9661 -9243.2052 -9243.2052 294.51683 294.51683 94938.502 94938.502 -2268.624 -2268.624 1429000 -9090.0873 -9090.0873 -9240.4314 -9240.4314 290.85089 290.85089 94930.925 94930.925 1.3421683 1.3421683 Loop time of 18.3692 on 1 procs for 1000 steps with 4000 atoms Performance: 4.704 ns/day, 5.103 hours/ns, 54.439 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.159 | 18.159 | 18.159 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042881 | 0.042881 | 0.042881 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.81 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551796 ave 551796 max 551796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551796 Ave neighs/atom = 137.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122580716127, Press = 0.781857443048753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1429000 -9090.0873 -9090.0873 -9240.4314 -9240.4314 290.85089 290.85089 94930.925 94930.925 1.3421683 1.3421683 1430000 -9097.0365 -9097.0365 -9246.7501 -9246.7501 289.63119 289.63119 94977.43 94977.43 365.42882 365.42882 Loop time of 18.04 on 1 procs for 1000 steps with 4000 atoms Performance: 4.789 ns/day, 5.011 hours/ns, 55.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.831 | 17.831 | 17.831 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043031 | 0.043031 | 0.043031 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14777 | 0.14777 | 0.14777 | 0.0 | 0.82 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551888 ave 551888 max 551888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551888 Ave neighs/atom = 137.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121456556286, Press = 0.776477295997248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1430000 -9097.0365 -9097.0365 -9246.7501 -9246.7501 289.63119 289.63119 94977.43 94977.43 365.42882 365.42882 1431000 -9090.0245 -9090.0245 -9242.5894 -9242.5894 295.14717 295.14717 94944.422 94944.422 -531.50973 -531.50973 Loop time of 18.3064 on 1 procs for 1000 steps with 4000 atoms Performance: 4.720 ns/day, 5.085 hours/ns, 54.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.096 | 18.096 | 18.096 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042784 | 0.042784 | 0.042784 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1483 | 0.1483 | 0.1483 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551552 ave 551552 max 551552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551552 Ave neighs/atom = 137.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12094532627, Press = 0.785744881568344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1431000 -9090.0245 -9090.0245 -9242.5894 -9242.5894 295.14717 295.14717 94944.422 94944.422 -531.50973 -531.50973 1432000 -9088.8911 -9088.8911 -9241.5237 -9241.5237 295.27799 295.27799 95032.096 95032.096 -1852.6699 -1852.6699 Loop time of 19.3218 on 1 procs for 1000 steps with 4000 atoms Performance: 4.472 ns/day, 5.367 hours/ns, 51.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.106 | 19.106 | 19.106 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043938 | 0.043938 | 0.043938 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15251 | 0.15251 | 0.15251 | 0.0 | 0.79 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551830 ave 551830 max 551830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551830 Ave neighs/atom = 137.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120049988609, Press = 0.768492694736457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1432000 -9088.8911 -9088.8911 -9241.5237 -9241.5237 295.27799 295.27799 95032.096 95032.096 -1852.6699 -1852.6699 1433000 -9092.2762 -9092.2762 -9243.2114 -9243.2114 291.99439 291.99439 94957.65 94957.65 -416.43981 -416.43981 Loop time of 18.2054 on 1 procs for 1000 steps with 4000 atoms Performance: 4.746 ns/day, 5.057 hours/ns, 54.929 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.996 | 17.996 | 17.996 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042934 | 0.042934 | 0.042934 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14786 | 0.14786 | 0.14786 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550996 ave 550996 max 550996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550996 Ave neighs/atom = 137.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120453268438, Press = 0.78085897283818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1433000 -9092.2762 -9092.2762 -9243.2114 -9243.2114 291.99439 291.99439 94957.65 94957.65 -416.43981 -416.43981 1434000 -9090.2819 -9090.2819 -9238.7798 -9238.7798 287.27934 287.27934 94925.867 94925.867 -961.70137 -961.70137 Loop time of 19.3381 on 1 procs for 1000 steps with 4000 atoms Performance: 4.468 ns/day, 5.372 hours/ns, 51.711 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.11 | 19.11 | 19.11 | 0.0 | 98.82 Neigh | 0.013453 | 0.013453 | 0.013453 | 0.0 | 0.07 Comm | 0.043957 | 0.043957 | 0.043957 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15195 | 0.15195 | 0.15195 | 0.0 | 0.79 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551788 ave 551788 max 551788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551788 Ave neighs/atom = 137.947 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121695175657, Press = 0.78725705254574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1434000 -9090.2819 -9090.2819 -9238.7798 -9238.7798 287.27934 287.27934 94925.867 94925.867 -961.70137 -961.70137 1435000 -9088.6704 -9088.6704 -9240.5411 -9240.5411 293.80417 293.80417 94931.412 94931.412 1597.412 1597.412 Loop time of 18.3218 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.580 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.111 | 18.111 | 18.111 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042881 | 0.042881 | 0.042881 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14867 | 0.14867 | 0.14867 | 0.0 | 0.81 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552148 ave 552148 max 552148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552148 Ave neighs/atom = 138.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121915858564, Press = 0.794479257796836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1435000 -9088.6704 -9088.6704 -9240.5411 -9240.5411 293.80417 293.80417 94931.412 94931.412 1597.412 1597.412 1436000 -9093.9505 -9093.9505 -9244.6948 -9244.6948 291.62507 291.62507 94991.038 94991.038 994.1291 994.1291 Loop time of 20.4664 on 1 procs for 1000 steps with 4000 atoms Performance: 4.222 ns/day, 5.685 hours/ns, 48.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.232 | 20.232 | 20.232 | 0.0 | 98.85 Neigh | 0.01347 | 0.01347 | 0.01347 | 0.0 | 0.07 Comm | 0.045702 | 0.045702 | 0.045702 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15596 | 0.15596 | 0.15596 | 0.0 | 0.76 Other | | 0.01966 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552008 ave 552008 max 552008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552008 Ave neighs/atom = 138.002 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121884374881, Press = 0.792536914413647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1436000 -9093.9505 -9093.9505 -9244.6948 -9244.6948 291.62507 291.62507 94991.038 94991.038 994.1291 994.1291 1437000 -9084.7887 -9084.7887 -9242.4419 -9242.4419 304.99098 304.99098 94892.766 94892.766 -986.52293 -986.52293 Loop time of 19.2974 on 1 procs for 1000 steps with 4000 atoms Performance: 4.477 ns/day, 5.360 hours/ns, 51.820 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.081 | 19.081 | 19.081 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044515 | 0.044515 | 0.044515 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15256 | 0.15256 | 0.15256 | 0.0 | 0.79 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551462 ave 551462 max 551462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551462 Ave neighs/atom = 137.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122586943719, Press = 0.794882693167188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1437000 -9084.7887 -9084.7887 -9242.4419 -9242.4419 304.99098 304.99098 94892.766 94892.766 -986.52293 -986.52293 1438000 -9091.6442 -9091.6442 -9243.7541 -9243.7541 294.26686 294.26686 94883.434 94883.434 2468.434 2468.434 Loop time of 19.6182 on 1 procs for 1000 steps with 4000 atoms Performance: 4.404 ns/day, 5.450 hours/ns, 50.973 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.401 | 19.401 | 19.401 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044766 | 0.044766 | 0.044766 | 0.0 | 0.23 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15283 | 0.15283 | 0.15283 | 0.0 | 0.78 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552140 ave 552140 max 552140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552140 Ave neighs/atom = 138.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123354913809, Press = 0.776210813723581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1438000 -9091.6442 -9091.6442 -9243.7541 -9243.7541 294.26686 294.26686 94883.434 94883.434 2468.434 2468.434 1439000 -9086.9587 -9086.9587 -9240.1741 -9240.1741 296.40563 296.40563 95064.472 95064.472 -194.95433 -194.95433 Loop time of 18.2891 on 1 procs for 1000 steps with 4000 atoms Performance: 4.724 ns/day, 5.080 hours/ns, 54.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.079 | 18.079 | 18.079 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043179 | 0.043179 | 0.043179 | 0.0 | 0.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14781 | 0.14781 | 0.14781 | 0.0 | 0.81 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552242 ave 552242 max 552242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552242 Ave neighs/atom = 138.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124747493927, Press = 0.781913581968294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1439000 -9086.9587 -9086.9587 -9240.1741 -9240.1741 296.40563 296.40563 95064.472 95064.472 -194.95433 -194.95433 1440000 -9089.1449 -9089.1449 -9241.6121 -9241.6121 294.95814 294.95814 94881.957 94881.957 -660.44692 -660.44692 Loop time of 18.2973 on 1 procs for 1000 steps with 4000 atoms Performance: 4.722 ns/day, 5.083 hours/ns, 54.653 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.087 | 18.087 | 18.087 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043007 | 0.043007 | 0.043007 | 0.0 | 0.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.1483 | 0.1483 | 0.1483 | 0.0 | 0.81 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550846 ave 550846 max 550846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550846 Ave neighs/atom = 137.712 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124777425962, Press = 0.778147492151495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1440000 -9089.1449 -9089.1449 -9241.6121 -9241.6121 294.95814 294.95814 94881.957 94881.957 -660.44692 -660.44692 1441000 -9093.0481 -9093.0481 -9245.6567 -9245.6567 295.23181 295.23181 94920.289 94920.289 599.94828 599.94828 Loop time of 18.7689 on 1 procs for 1000 steps with 4000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.280 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.555 | 18.555 | 18.555 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043429 | 0.043429 | 0.043429 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15163 | 0.15163 | 0.15163 | 0.0 | 0.81 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552322 ave 552322 max 552322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552322 Ave neighs/atom = 138.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.125338431933, Press = 0.780242676062681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1441000 -9093.0481 -9093.0481 -9245.6567 -9245.6567 295.23181 295.23181 94920.289 94920.289 599.94828 599.94828 1442000 -9088.9988 -9088.9988 -9242.0519 -9242.0519 296.0917 296.0917 94946.108 94946.108 724.54037 724.54037 Loop time of 18.6612 on 1 procs for 1000 steps with 4000 atoms Performance: 4.630 ns/day, 5.184 hours/ns, 53.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.449 | 18.449 | 18.449 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043659 | 0.043659 | 0.043659 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15011 | 0.15011 | 0.15011 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551890 ave 551890 max 551890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551890 Ave neighs/atom = 137.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12566195704, Press = 0.772909705913062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1442000 -9088.9988 -9088.9988 -9242.0519 -9242.0519 296.0917 296.0917 94946.108 94946.108 724.54037 724.54037 1443000 -9090.653 -9090.653 -9243.0899 -9243.0899 294.89954 294.89954 94938.225 94938.225 2388.5237 2388.5237 Loop time of 18.9762 on 1 procs for 1000 steps with 4000 atoms Performance: 4.553 ns/day, 5.271 hours/ns, 52.698 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.763 | 18.763 | 18.763 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043679 | 0.043679 | 0.043679 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.79 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551930 ave 551930 max 551930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551930 Ave neighs/atom = 137.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124618077316, Press = 0.777658047462303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1443000 -9090.653 -9090.653 -9243.0899 -9243.0899 294.89954 294.89954 94938.225 94938.225 2388.5237 2388.5237 1444000 -9094.5348 -9094.5348 -9242.2099 -9242.2099 285.68767 285.68767 94904.604 94904.604 927.50241 927.50241 Loop time of 19.4912 on 1 procs for 1000 steps with 4000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.305 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.274 | 19.274 | 19.274 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044488 | 0.044488 | 0.044488 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15281 | 0.15281 | 0.15281 | 0.0 | 0.78 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552136 ave 552136 max 552136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552136 Ave neighs/atom = 138.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123938751578, Press = 0.779133683414023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1444000 -9094.5348 -9094.5348 -9242.2099 -9242.2099 285.68767 285.68767 94904.604 94904.604 927.50241 927.50241 1445000 -9087.2757 -9087.2757 -9240.4238 -9240.4238 296.27537 296.27537 94937.75 94937.75 1512.9551 1512.9551 Loop time of 18.1293 on 1 procs for 1000 steps with 4000 atoms Performance: 4.766 ns/day, 5.036 hours/ns, 55.159 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.92 | 17.92 | 17.92 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042778 | 0.042778 | 0.042778 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14756 | 0.14756 | 0.14756 | 0.0 | 0.81 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552248 ave 552248 max 552248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552248 Ave neighs/atom = 138.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123054102996, Press = 0.774638473889385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1445000 -9087.2757 -9087.2757 -9240.4238 -9240.4238 296.27537 296.27537 94937.75 94937.75 1512.9551 1512.9551 1446000 -9094.6364 -9094.6364 -9245.2054 -9245.2054 291.28591 291.28591 94925.538 94925.538 1450.7031 1450.7031 Loop time of 19.7409 on 1 procs for 1000 steps with 4000 atoms Performance: 4.377 ns/day, 5.484 hours/ns, 50.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.523 | 19.523 | 19.523 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044693 | 0.044693 | 0.044693 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15356 | 0.15356 | 0.15356 | 0.0 | 0.78 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551514 ave 551514 max 551514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551514 Ave neighs/atom = 137.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122213962383, Press = 0.757793544743196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1446000 -9094.6364 -9094.6364 -9245.2054 -9245.2054 291.28591 291.28591 94925.538 94925.538 1450.7031 1450.7031 1447000 -9087.5704 -9087.5704 -9240.1579 -9240.1579 295.1909 295.1909 94954.588 94954.588 -1065.6589 -1065.6589 Loop time of 18.8992 on 1 procs for 1000 steps with 4000 atoms Performance: 4.572 ns/day, 5.250 hours/ns, 52.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.686 | 18.686 | 18.686 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043696 | 0.043696 | 0.043696 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.80 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552222 ave 552222 max 552222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552222 Ave neighs/atom = 138.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121913321067, Press = 0.761247434142182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1447000 -9087.5704 -9087.5704 -9240.1579 -9240.1579 295.1909 295.1909 94954.588 94954.588 -1065.6589 -1065.6589 1448000 -9092.7365 -9092.7365 -9243.8797 -9243.8797 292.39665 292.39665 94929.125 94929.125 2361.5091 2361.5091 Loop time of 18.4956 on 1 procs for 1000 steps with 4000 atoms Performance: 4.671 ns/day, 5.138 hours/ns, 54.067 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.285 | 18.285 | 18.285 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042928 | 0.042928 | 0.042928 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14869 | 0.14869 | 0.14869 | 0.0 | 0.80 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552026 ave 552026 max 552026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552026 Ave neighs/atom = 138.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120734716638, Press = 0.783990111719422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1448000 -9092.7365 -9092.7365 -9243.8797 -9243.8797 292.39665 292.39665 94929.125 94929.125 2361.5091 2361.5091 1449000 -9090.4648 -9090.4648 -9241.5565 -9241.5565 292.29721 292.29721 94922.548 94922.548 1364.6443 1364.6443 Loop time of 18.363 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.457 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.152 | 18.152 | 18.152 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043254 | 0.043254 | 0.043254 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14898 | 0.14898 | 0.14898 | 0.0 | 0.81 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551870 ave 551870 max 551870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551870 Ave neighs/atom = 137.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120825138316, Press = 0.774466968471404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1449000 -9090.4648 -9090.4648 -9241.5565 -9241.5565 292.29721 292.29721 94922.548 94922.548 1364.6443 1364.6443 1450000 -9085.5781 -9085.5781 -9236.1285 -9236.1285 291.25012 291.25012 94935.432 94935.432 2204.3759 2204.3759 Loop time of 19.1243 on 1 procs for 1000 steps with 4000 atoms Performance: 4.518 ns/day, 5.312 hours/ns, 52.289 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.91 | 18.91 | 18.91 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043696 | 0.043696 | 0.043696 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15134 | 0.15134 | 0.15134 | 0.0 | 0.79 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551856 ave 551856 max 551856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551856 Ave neighs/atom = 137.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121609919454, Press = 0.769036741410397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1450000 -9085.5781 -9085.5781 -9236.1285 -9236.1285 291.25012 291.25012 94935.432 94935.432 2204.3759 2204.3759 1451000 -9091.5306 -9091.5306 -9243.3638 -9243.3638 293.73145 293.73145 94906.27 94906.27 -468.701 -468.701 Loop time of 17.9237 on 1 procs for 1000 steps with 4000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.792 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.716 | 17.716 | 17.716 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042439 | 0.042439 | 0.042439 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14692 | 0.14692 | 0.14692 | 0.0 | 0.82 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551940 ave 551940 max 551940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551940 Ave neighs/atom = 137.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121922190995, Press = 0.744038953913573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1451000 -9091.5306 -9091.5306 -9243.3638 -9243.3638 293.73145 293.73145 94906.27 94906.27 -468.701 -468.701 1452000 -9090.0287 -9090.0287 -9242.8578 -9242.8578 295.65819 295.65819 94903.106 94903.106 -734.14141 -734.14141 Loop time of 18.5727 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.362 | 18.362 | 18.362 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043064 | 0.043064 | 0.043064 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1491 | 0.1491 | 0.1491 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552052 ave 552052 max 552052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552052 Ave neighs/atom = 138.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121467217493, Press = 0.779315735309819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1452000 -9090.0287 -9090.0287 -9242.8578 -9242.8578 295.65819 295.65819 94903.106 94903.106 -734.14141 -734.14141 1453000 -9085.766 -9085.766 -9239.7397 -9239.7397 297.87252 297.87252 94891.367 94891.367 1484.37 1484.37 Loop time of 18.7135 on 1 procs for 1000 steps with 4000 atoms Performance: 4.617 ns/day, 5.198 hours/ns, 53.437 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.499 | 18.499 | 18.499 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044546 | 0.044546 | 0.044546 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15076 | 0.15076 | 0.15076 | 0.0 | 0.81 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551960 ave 551960 max 551960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551960 Ave neighs/atom = 137.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121362450538, Press = 0.778351548601281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1453000 -9085.766 -9085.766 -9239.7397 -9239.7397 297.87252 297.87252 94891.367 94891.367 1484.37 1484.37 1454000 -9092.203 -9092.203 -9243.3679 -9243.3679 292.43886 292.43886 94943.631 94943.631 390.07178 390.07178 Loop time of 18.6612 on 1 procs for 1000 steps with 4000 atoms Performance: 4.630 ns/day, 5.184 hours/ns, 53.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.449 | 18.449 | 18.449 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043532 | 0.043532 | 0.043532 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14998 | 0.14998 | 0.14998 | 0.0 | 0.80 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552446 ave 552446 max 552446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552446 Ave neighs/atom = 138.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122253178394, Press = 0.780315958091037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1454000 -9092.203 -9092.203 -9243.3679 -9243.3679 292.43886 292.43886 94943.631 94943.631 390.07178 390.07178 1455000 -9088.9972 -9088.9972 -9241.2813 -9241.2813 294.60384 294.60384 94886.727 94886.727 761.25326 761.25326 Loop time of 18.0539 on 1 procs for 1000 steps with 4000 atoms Performance: 4.786 ns/day, 5.015 hours/ns, 55.390 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.845 | 17.845 | 17.845 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042696 | 0.042696 | 0.042696 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14806 | 0.14806 | 0.14806 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551836 ave 551836 max 551836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551836 Ave neighs/atom = 137.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123455892101, Press = 0.780412262661803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1455000 -9088.9972 -9088.9972 -9241.2813 -9241.2813 294.60384 294.60384 94886.727 94886.727 761.25326 761.25326 1456000 -9088.1463 -9088.1463 -9241.2566 -9241.2566 296.2023 296.2023 94996.673 94996.673 -334.07803 -334.07803 Loop time of 19.5622 on 1 procs for 1000 steps with 4000 atoms Performance: 4.417 ns/day, 5.434 hours/ns, 51.119 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.345 | 19.345 | 19.345 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044327 | 0.044327 | 0.044327 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15334 | 0.15334 | 0.15334 | 0.0 | 0.78 Other | | 0.01955 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552158 ave 552158 max 552158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552158 Ave neighs/atom = 138.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123689934155, Press = 0.747396031309518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1456000 -9088.1463 -9088.1463 -9241.2566 -9241.2566 296.2023 296.2023 94996.673 94996.673 -334.07803 -334.07803 1457000 -9091.8733 -9091.8733 -9241.3239 -9241.3239 289.12227 289.12227 94909.686 94909.686 -164.07049 -164.07049 Loop time of 18.3784 on 1 procs for 1000 steps with 4000 atoms Performance: 4.701 ns/day, 5.105 hours/ns, 54.412 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.168 | 18.168 | 18.168 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042918 | 0.042918 | 0.042918 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.81 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551602 ave 551602 max 551602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551602 Ave neighs/atom = 137.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124150527703, Press = 0.75871228634784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1457000 -9091.8733 -9091.8733 -9241.3239 -9241.3239 289.12227 289.12227 94909.686 94909.686 -164.07049 -164.07049 1458000 -9088.5745 -9088.5745 -9241.2659 -9241.2659 295.39189 295.39189 95014.399 95014.399 -684.21377 -684.21377 Loop time of 19.3309 on 1 procs for 1000 steps with 4000 atoms Performance: 4.470 ns/day, 5.370 hours/ns, 51.731 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.114 | 19.114 | 19.114 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044475 | 0.044475 | 0.044475 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15381 | 0.15381 | 0.15381 | 0.0 | 0.80 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551988 ave 551988 max 551988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551988 Ave neighs/atom = 137.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123454691626, Press = 0.775016614862011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1458000 -9088.5745 -9088.5745 -9241.2659 -9241.2659 295.39189 295.39189 95014.399 95014.399 -684.21377 -684.21377 1459000 -9095.4962 -9095.4962 -9244.4801 -9244.4801 288.2195 288.2195 94867.077 94867.077 4104.5869 4104.5869 Loop time of 19.1121 on 1 procs for 1000 steps with 4000 atoms Performance: 4.521 ns/day, 5.309 hours/ns, 52.323 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.898 | 18.898 | 18.898 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043829 | 0.043829 | 0.043829 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15148 | 0.15148 | 0.15148 | 0.0 | 0.79 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551286 ave 551286 max 551286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551286 Ave neighs/atom = 137.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122417976527, Press = 0.77716390757584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1459000 -9095.4962 -9095.4962 -9244.4801 -9244.4801 288.2195 288.2195 94867.077 94867.077 4104.5869 4104.5869 1460000 -9089.2908 -9089.2908 -9241.8155 -9241.8155 295.06941 295.06941 94967.579 94967.579 581.5969 581.5969 Loop time of 18.4427 on 1 procs for 1000 steps with 4000 atoms Performance: 4.685 ns/day, 5.123 hours/ns, 54.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.232 | 18.232 | 18.232 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042873 | 0.042873 | 0.042873 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14861 | 0.14861 | 0.14861 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552368 ave 552368 max 552368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552368 Ave neighs/atom = 138.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122251900853, Press = 0.773931069123004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1460000 -9089.2908 -9089.2908 -9241.8155 -9241.8155 295.06941 295.06941 94967.579 94967.579 581.5969 581.5969 1461000 -9091.8297 -9091.8297 -9244.2768 -9244.2768 294.91923 294.91923 94922.441 94922.441 353.56961 353.56961 Loop time of 18.9368 on 1 procs for 1000 steps with 4000 atoms Performance: 4.563 ns/day, 5.260 hours/ns, 52.807 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.723 | 18.723 | 18.723 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043477 | 0.043477 | 0.043477 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15111 | 0.15111 | 0.15111 | 0.0 | 0.80 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551652 ave 551652 max 551652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551652 Ave neighs/atom = 137.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121365241912, Press = 0.777940380486997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1461000 -9091.8297 -9091.8297 -9244.2768 -9244.2768 294.91923 294.91923 94922.441 94922.441 353.56961 353.56961 1462000 -9088.151 -9088.151 -9241.6905 -9241.6905 297.0324 297.0324 94974.016 94974.016 -398.29315 -398.29315 Loop time of 19.1169 on 1 procs for 1000 steps with 4000 atoms Performance: 4.520 ns/day, 5.310 hours/ns, 52.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.902 | 18.902 | 18.902 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043991 | 0.043991 | 0.043991 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15225 | 0.15225 | 0.15225 | 0.0 | 0.80 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551758 ave 551758 max 551758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551758 Ave neighs/atom = 137.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120804809685, Press = 0.76677295183156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1462000 -9088.151 -9088.151 -9241.6905 -9241.6905 297.0324 297.0324 94974.016 94974.016 -398.29315 -398.29315 1463000 -9091.5921 -9091.5921 -9240.9235 -9240.9235 288.89164 288.89164 95058.135 95058.135 -2409.934 -2409.934 Loop time of 19.5373 on 1 procs for 1000 steps with 4000 atoms Performance: 4.422 ns/day, 5.427 hours/ns, 51.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.32 | 19.32 | 19.32 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0447 | 0.0447 | 0.0447 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15354 | 0.15354 | 0.15354 | 0.0 | 0.79 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551662 ave 551662 max 551662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551662 Ave neighs/atom = 137.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121339250297, Press = 0.752977803369559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1463000 -9091.5921 -9091.5921 -9240.9235 -9240.9235 288.89164 288.89164 95058.135 95058.135 -2409.934 -2409.934 1464000 -9087.6591 -9087.6591 -9240.4866 -9240.4866 295.65513 295.65513 95039.774 95039.774 2396.8569 2396.8569 Loop time of 18.2815 on 1 procs for 1000 steps with 4000 atoms Performance: 4.726 ns/day, 5.078 hours/ns, 54.700 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.053 | 18.053 | 18.053 | 0.0 | 98.75 Neigh | 0.018589 | 0.018589 | 0.018589 | 0.0 | 0.10 Comm | 0.043589 | 0.043589 | 0.043589 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14817 | 0.14817 | 0.14817 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551456 ave 551456 max 551456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551456 Ave neighs/atom = 137.864 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122597076213, Press = 0.750080221481071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1464000 -9087.6591 -9087.6591 -9240.4866 -9240.4866 295.65513 295.65513 95039.774 95039.774 2396.8569 2396.8569 1465000 -9091.6423 -9091.6423 -9242.1614 -9242.1614 291.18939 291.18939 94977.185 94977.185 -1388.28 -1388.28 Loop time of 18.7529 on 1 procs for 1000 steps with 4000 atoms Performance: 4.607 ns/day, 5.209 hours/ns, 53.325 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.521 | 18.521 | 18.521 | 0.0 | 98.76 Neigh | 0.019262 | 0.019262 | 0.019262 | 0.0 | 0.10 Comm | 0.043579 | 0.043579 | 0.043579 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14997 | 0.14997 | 0.14997 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551990 ave 551990 max 551990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551990 Ave neighs/atom = 137.998 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122816612753, Press = 0.755321402847596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1465000 -9091.6423 -9091.6423 -9242.1614 -9242.1614 291.18939 291.18939 94977.185 94977.185 -1388.28 -1388.28 1466000 -9095.6115 -9095.6115 -9243.5518 -9243.5518 286.20053 286.20053 94997.522 94997.522 1187.4315 1187.4315 Loop time of 18.3089 on 1 procs for 1000 steps with 4000 atoms Performance: 4.719 ns/day, 5.086 hours/ns, 54.618 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.081 | 18.081 | 18.081 | 0.0 | 98.75 Neigh | 0.018582 | 0.018582 | 0.018582 | 0.0 | 0.10 Comm | 0.043055 | 0.043055 | 0.043055 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14797 | 0.14797 | 0.14797 | 0.0 | 0.81 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551606 ave 551606 max 551606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551606 Ave neighs/atom = 137.901 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12279915977, Press = 0.761067079082258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1466000 -9095.6115 -9095.6115 -9243.5518 -9243.5518 286.20053 286.20053 94997.522 94997.522 1187.4315 1187.4315 1467000 -9089.7381 -9089.7381 -9241.5928 -9241.5928 293.77307 293.77307 94978.928 94978.928 -526.8759 -526.8759 Loop time of 18.9267 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.257 hours/ns, 52.835 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.712 | 18.712 | 18.712 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045194 | 0.045194 | 0.045194 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.79 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551550 ave 551550 max 551550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551550 Ave neighs/atom = 137.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122390869549, Press = 0.761151947289432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1467000 -9089.7381 -9089.7381 -9241.5928 -9241.5928 293.77307 293.77307 94978.928 94978.928 -526.8759 -526.8759 1468000 -9095.6486 -9095.6486 -9243.8615 -9243.8615 286.72796 286.72796 95043.085 95043.085 416.73922 416.73922 Loop time of 18.4454 on 1 procs for 1000 steps with 4000 atoms Performance: 4.684 ns/day, 5.124 hours/ns, 54.214 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.234 | 18.234 | 18.234 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043256 | 0.043256 | 0.043256 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14918 | 0.14918 | 0.14918 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551714 ave 551714 max 551714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551714 Ave neighs/atom = 137.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121198770654, Press = 0.781295976679374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1468000 -9095.6486 -9095.6486 -9243.8615 -9243.8615 286.72796 286.72796 95043.085 95043.085 416.73922 416.73922 1469000 -9090.9114 -9090.9114 -9244.1414 -9244.1414 296.43389 296.43389 95073.654 95073.654 -1230.8401 -1230.8401 Loop time of 18.453 on 1 procs for 1000 steps with 4000 atoms Performance: 4.682 ns/day, 5.126 hours/ns, 54.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.241 | 18.241 | 18.241 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043088 | 0.043088 | 0.043088 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.81 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551100 ave 551100 max 551100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551100 Ave neighs/atom = 137.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120591810103, Press = 0.769602838887655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1469000 -9090.9114 -9090.9114 -9244.1414 -9244.1414 296.43389 296.43389 95073.654 95073.654 -1230.8401 -1230.8401 1470000 -9091.1708 -9091.1708 -9245.1359 -9245.1359 297.85603 297.85603 94995.444 94995.444 1771.7614 1771.7614 Loop time of 18.5237 on 1 procs for 1000 steps with 4000 atoms Performance: 4.664 ns/day, 5.145 hours/ns, 53.985 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.313 | 18.313 | 18.313 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043138 | 0.043138 | 0.043138 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14908 | 0.14908 | 0.14908 | 0.0 | 0.80 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550968 ave 550968 max 550968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550968 Ave neighs/atom = 137.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120346879158, Press = 0.781767208998661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1470000 -9091.1708 -9091.1708 -9245.1359 -9245.1359 297.85603 297.85603 94995.444 94995.444 1771.7614 1771.7614 1471000 -9093.3167 -9093.3167 -9246.1397 -9246.1397 295.64661 295.64661 95000.074 95000.074 -353.47973 -353.47973 Loop time of 18.9245 on 1 procs for 1000 steps with 4000 atoms Performance: 4.566 ns/day, 5.257 hours/ns, 52.842 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.695 | 18.695 | 18.695 | 0.0 | 98.79 Neigh | 0.013377 | 0.013377 | 0.013377 | 0.0 | 0.07 Comm | 0.043789 | 0.043789 | 0.043789 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15271 | 0.15271 | 0.15271 | 0.0 | 0.81 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551912 ave 551912 max 551912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551912 Ave neighs/atom = 137.978 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.119511187232, Press = 0.768559039961963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1471000 -9093.3167 -9093.3167 -9246.1397 -9246.1397 295.64661 295.64661 95000.074 95000.074 -353.47973 -353.47973 1472000 -9088.1706 -9088.1706 -9242.2446 -9242.2446 298.06656 298.06656 95078.929 95078.929 43.105242 43.105242 Loop time of 18.2391 on 1 procs for 1000 steps with 4000 atoms Performance: 4.737 ns/day, 5.066 hours/ns, 54.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.03 | 18.03 | 18.03 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042943 | 0.042943 | 0.042943 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14778 | 0.14778 | 0.14778 | 0.0 | 0.81 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551476 ave 551476 max 551476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551476 Ave neighs/atom = 137.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.119522346302, Press = 0.759539681056154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1472000 -9088.1706 -9088.1706 -9242.2446 -9242.2446 298.06656 298.06656 95078.929 95078.929 43.105242 43.105242 1473000 -9091.7756 -9091.7756 -9243.7146 -9243.7146 293.93622 293.93622 95041.681 95041.681 -2404.9174 -2404.9174 Loop time of 18.6876 on 1 procs for 1000 steps with 4000 atoms Performance: 4.623 ns/day, 5.191 hours/ns, 53.512 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.475 | 18.475 | 18.475 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043438 | 0.043438 | 0.043438 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.80 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550816 ave 550816 max 550816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550816 Ave neighs/atom = 137.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120589425682, Press = 0.755136110561033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1473000 -9091.7756 -9091.7756 -9243.7146 -9243.7146 293.93622 293.93622 95041.681 95041.681 -2404.9174 -2404.9174 1474000 -9086.5031 -9086.5031 -9240.3986 -9240.3986 297.72124 297.72124 94975.206 94975.206 1092.7456 1092.7456 Loop time of 18.3398 on 1 procs for 1000 steps with 4000 atoms Performance: 4.711 ns/day, 5.094 hours/ns, 54.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.129 | 18.129 | 18.129 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0431 | 0.0431 | 0.0431 | 0.0 | 0.24 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551118 ave 551118 max 551118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551118 Ave neighs/atom = 137.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121361296687, Press = 0.76876357605903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1474000 -9086.5031 -9086.5031 -9240.3986 -9240.3986 297.72124 297.72124 94975.206 94975.206 1092.7456 1092.7456 1475000 -9090.0124 -9090.0124 -9242.5514 -9242.5514 295.09701 295.09701 95007.179 95007.179 -751.1246 -751.1246 Loop time of 18.8039 on 1 procs for 1000 steps with 4000 atoms Performance: 4.595 ns/day, 5.223 hours/ns, 53.180 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.59 | 18.59 | 18.59 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043705 | 0.043705 | 0.043705 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15109 | 0.15109 | 0.15109 | 0.0 | 0.80 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551660 ave 551660 max 551660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551660 Ave neighs/atom = 137.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121107983666, Press = 0.753168392596228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1475000 -9090.0124 -9090.0124 -9242.5514 -9242.5514 295.09701 295.09701 95007.179 95007.179 -751.1246 -751.1246 1476000 -9091.1241 -9091.1241 -9245.8258 -9245.8258 299.28087 299.28087 95034.809 95034.809 -2809.8575 -2809.8575 Loop time of 18.2221 on 1 procs for 1000 steps with 4000 atoms Performance: 4.741 ns/day, 5.062 hours/ns, 54.878 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.011 | 18.011 | 18.011 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043532 | 0.043532 | 0.043532 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14865 | 0.14865 | 0.14865 | 0.0 | 0.82 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551452 ave 551452 max 551452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551452 Ave neighs/atom = 137.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120085466267, Press = 0.73427800440854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1476000 -9091.1241 -9091.1241 -9245.8258 -9245.8258 299.28087 299.28087 95034.809 95034.809 -2809.8575 -2809.8575 1477000 -9088.2831 -9088.2831 -9241.9414 -9241.9414 297.26238 297.26238 94970.035 94970.035 1207.6754 1207.6754 Loop time of 19.4887 on 1 procs for 1000 steps with 4000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.272 | 19.272 | 19.272 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044659 | 0.044659 | 0.044659 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15319 | 0.15319 | 0.15319 | 0.0 | 0.79 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551402 ave 551402 max 551402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551402 Ave neighs/atom = 137.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.119369390847, Press = 0.752903656057185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1477000 -9088.2831 -9088.2831 -9241.9414 -9241.9414 297.26238 297.26238 94970.035 94970.035 1207.6754 1207.6754 1478000 -9096.95 -9096.95 -9247.824 -9247.824 291.87601 291.87601 95071.616 95071.616 -1892.6195 -1892.6195 Loop time of 19.4567 on 1 procs for 1000 steps with 4000 atoms Performance: 4.441 ns/day, 5.405 hours/ns, 51.396 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.226 | 19.226 | 19.226 | 0.0 | 98.82 Neigh | 0.013185 | 0.013185 | 0.013185 | 0.0 | 0.07 Comm | 0.044672 | 0.044672 | 0.044672 | 0.0 | 0.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.15327 | 0.15327 | 0.15327 | 0.0 | 0.79 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551196 ave 551196 max 551196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551196 Ave neighs/atom = 137.799 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.118949289012, Press = 0.762201237843903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1478000 -9096.95 -9096.95 -9247.824 -9247.824 291.87601 291.87601 95071.616 95071.616 -1892.6195 -1892.6195 1479000 -9090.2826 -9090.2826 -9244.6143 -9244.6143 298.56513 298.56513 95003.44 95003.44 1144.232 1144.232 Loop time of 18.6986 on 1 procs for 1000 steps with 4000 atoms Performance: 4.621 ns/day, 5.194 hours/ns, 53.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.474 | 18.474 | 18.474 | 0.0 | 98.80 Neigh | 0.013253 | 0.013253 | 0.013253 | 0.0 | 0.07 Comm | 0.043354 | 0.043354 | 0.043354 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.80 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551456 ave 551456 max 551456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551456 Ave neighs/atom = 137.864 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.117915624053, Press = 0.764571116961203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1479000 -9090.2826 -9090.2826 -9244.6143 -9244.6143 298.56513 298.56513 95003.44 95003.44 1144.232 1144.232 1480000 -9091.2614 -9091.2614 -9243.1448 -9243.1448 293.82864 293.82864 94990.717 94990.717 -1286.028 -1286.028 Loop time of 19.128 on 1 procs for 1000 steps with 4000 atoms Performance: 4.517 ns/day, 5.313 hours/ns, 52.279 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.912 | 18.912 | 18.912 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044313 | 0.044313 | 0.044313 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15188 | 0.15188 | 0.15188 | 0.0 | 0.79 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551432 ave 551432 max 551432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551432 Ave neighs/atom = 137.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.117230634709, Press = 0.757213407299109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1480000 -9091.2614 -9091.2614 -9243.1448 -9243.1448 293.82864 293.82864 94990.717 94990.717 -1286.028 -1286.028 1481000 -9088.932 -9088.932 -9241.5712 -9241.5712 295.29091 295.29091 94997.14 94997.14 581.11566 581.11566 Loop time of 19.309 on 1 procs for 1000 steps with 4000 atoms Performance: 4.475 ns/day, 5.364 hours/ns, 51.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.093 | 19.093 | 19.093 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044187 | 0.044187 | 0.044187 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15235 | 0.15235 | 0.15235 | 0.0 | 0.79 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551648 ave 551648 max 551648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551648 Ave neighs/atom = 137.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.117375449482, Press = 0.744152106910253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1481000 -9088.932 -9088.932 -9241.5712 -9241.5712 295.29091 295.29091 94997.14 94997.14 581.11566 581.11566 1482000 -9085.1733 -9085.1733 -9241.1027 -9241.1027 301.65614 301.65614 95008.214 95008.214 1790.3113 1790.3113 Loop time of 19.1069 on 1 procs for 1000 steps with 4000 atoms Performance: 4.522 ns/day, 5.307 hours/ns, 52.337 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.892 | 18.892 | 18.892 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044013 | 0.044013 | 0.044013 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1516 | 0.1516 | 0.1516 | 0.0 | 0.79 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551626 ave 551626 max 551626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551626 Ave neighs/atom = 137.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.117800527813, Press = 0.767831921231056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1482000 -9085.1733 -9085.1733 -9241.1027 -9241.1027 301.65614 301.65614 95008.214 95008.214 1790.3113 1790.3113 1483000 -9093.5403 -9093.5403 -9245.2907 -9245.2907 293.57146 293.57146 95072.335 95072.335 -1503.4568 -1503.4568 Loop time of 18.7808 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.217 hours/ns, 53.246 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.554 | 18.554 | 18.554 | 0.0 | 98.79 Neigh | 0.013516 | 0.013516 | 0.013516 | 0.0 | 0.07 Comm | 0.043983 | 0.043983 | 0.043983 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551566 ave 551566 max 551566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551566 Ave neighs/atom = 137.892 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11877701243, Press = 0.773411824587672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1483000 -9093.5403 -9093.5403 -9245.2907 -9245.2907 293.57146 293.57146 95072.335 95072.335 -1503.4568 -1503.4568 1484000 -9089.7775 -9089.7775 -9240.5284 -9240.5284 291.63797 291.63797 95004.976 95004.976 -3390.9174 -3390.9174 Loop time of 18.8121 on 1 procs for 1000 steps with 4000 atoms Performance: 4.593 ns/day, 5.226 hours/ns, 53.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.599 | 18.599 | 18.599 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043654 | 0.043654 | 0.043654 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15036 | 0.15036 | 0.15036 | 0.0 | 0.80 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551252 ave 551252 max 551252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551252 Ave neighs/atom = 137.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.119320163394, Press = 0.776309046360601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1484000 -9089.7775 -9089.7775 -9240.5284 -9240.5284 291.63797 291.63797 95004.976 95004.976 -3390.9174 -3390.9174 1485000 -9095.219 -9095.219 -9247.6384 -9247.6384 294.8657 294.8657 95046.531 95046.531 -1834.0689 -1834.0689 Loop time of 18.4436 on 1 procs for 1000 steps with 4000 atoms Performance: 4.685 ns/day, 5.123 hours/ns, 54.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.219 | 18.219 | 18.219 | 0.0 | 98.78 Neigh | 0.013274 | 0.013274 | 0.013274 | 0.0 | 0.07 Comm | 0.043448 | 0.043448 | 0.043448 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.81 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550746 ave 550746 max 550746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550746 Ave neighs/atom = 137.686 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.119342623207, Press = 0.748460183422755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1485000 -9095.219 -9095.219 -9247.6384 -9247.6384 294.8657 294.8657 95046.531 95046.531 -1834.0689 -1834.0689 1486000 -9091.0758 -9091.0758 -9242.7215 -9242.7215 293.36878 293.36878 94951.372 94951.372 -863.93734 -863.93734 Loop time of 18.2518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.734 ns/day, 5.070 hours/ns, 54.789 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.041 | 18.041 | 18.041 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043148 | 0.043148 | 0.043148 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14897 | 0.14897 | 0.14897 | 0.0 | 0.82 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550992 ave 550992 max 550992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550992 Ave neighs/atom = 137.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11945624961, Press = 0.744430859320152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1486000 -9091.0758 -9091.0758 -9242.7215 -9242.7215 293.36878 293.36878 94951.372 94951.372 -863.93734 -863.93734 1487000 -9096.3086 -9096.3086 -9246.1709 -9246.1709 289.91879 289.91879 95010.899 95010.899 -1703.606 -1703.606 Loop time of 19.2254 on 1 procs for 1000 steps with 4000 atoms Performance: 4.494 ns/day, 5.340 hours/ns, 52.015 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.997 | 18.997 | 18.997 | 0.0 | 98.81 Neigh | 0.013455 | 0.013455 | 0.013455 | 0.0 | 0.07 Comm | 0.044225 | 0.044225 | 0.044225 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15144 | 0.15144 | 0.15144 | 0.0 | 0.79 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552080 ave 552080 max 552080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552080 Ave neighs/atom = 138.02 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.119076555222, Press = 0.752751229176626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1487000 -9096.3086 -9096.3086 -9246.1709 -9246.1709 289.91879 289.91879 95010.899 95010.899 -1703.606 -1703.606 1488000 -9093.6799 -9093.6799 -9242.1987 -9242.1987 287.31965 287.31965 94901.307 94901.307 4868.9088 4868.9088 Loop time of 18.4532 on 1 procs for 1000 steps with 4000 atoms Performance: 4.682 ns/day, 5.126 hours/ns, 54.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.242 | 18.242 | 18.242 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042865 | 0.042865 | 0.042865 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14965 | 0.14965 | 0.14965 | 0.0 | 0.81 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551502 ave 551502 max 551502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551502 Ave neighs/atom = 137.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.119500625137, Press = 0.767700929702409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1488000 -9093.6799 -9093.6799 -9242.1987 -9242.1987 287.31965 287.31965 94901.307 94901.307 4868.9088 4868.9088 1489000 -9086.108 -9086.108 -9237.5634 -9237.5634 293.00065 293.00065 95025.889 95025.889 504.07401 504.07401 Loop time of 18.3007 on 1 procs for 1000 steps with 4000 atoms Performance: 4.721 ns/day, 5.084 hours/ns, 54.643 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.09 | 18.09 | 18.09 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042958 | 0.042958 | 0.042958 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14898 | 0.14898 | 0.14898 | 0.0 | 0.81 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551824 ave 551824 max 551824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551824 Ave neighs/atom = 137.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12036390083, Press = 0.768073388399852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1489000 -9086.108 -9086.108 -9237.5634 -9237.5634 293.00065 293.00065 95025.889 95025.889 504.07401 504.07401 1490000 -9094.8448 -9094.8448 -9245.8978 -9245.8978 292.22233 292.22233 95004.555 95004.555 1351.6511 1351.6511 Loop time of 18.3764 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.105 hours/ns, 54.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.166 | 18.166 | 18.166 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04321 | 0.04321 | 0.04321 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14857 | 0.14857 | 0.14857 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551238 ave 551238 max 551238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551238 Ave neighs/atom = 137.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121130577289, Press = 0.75022554302777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1490000 -9094.8448 -9094.8448 -9245.8978 -9245.8978 292.22233 292.22233 95004.555 95004.555 1351.6511 1351.6511 1491000 -9091.0972 -9091.0972 -9244.0917 -9244.0917 295.97831 295.97831 95054.619 95054.619 329.84665 329.84665 Loop time of 19.6328 on 1 procs for 1000 steps with 4000 atoms Performance: 4.401 ns/day, 5.454 hours/ns, 50.935 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.415 | 19.415 | 19.415 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044845 | 0.044845 | 0.044845 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15376 | 0.15376 | 0.15376 | 0.0 | 0.78 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551480 ave 551480 max 551480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551480 Ave neighs/atom = 137.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120906424976, Press = 0.766408417309577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1491000 -9091.0972 -9091.0972 -9244.0917 -9244.0917 295.97831 295.97831 95054.619 95054.619 329.84665 329.84665 1492000 -9094.7247 -9094.7247 -9245.7337 -9245.7337 292.13723 292.13723 95033.011 95033.011 -111.50231 -111.50231 Loop time of 18.3971 on 1 procs for 1000 steps with 4000 atoms Performance: 4.696 ns/day, 5.110 hours/ns, 54.356 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.187 | 18.187 | 18.187 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04315 | 0.04315 | 0.04315 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14861 | 0.14861 | 0.14861 | 0.0 | 0.81 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551126 ave 551126 max 551126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551126 Ave neighs/atom = 137.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11972510987, Press = 0.748832461162384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1492000 -9094.7247 -9094.7247 -9245.7337 -9245.7337 292.13723 292.13723 95033.011 95033.011 -111.50231 -111.50231 1493000 -9094.2739 -9094.2739 -9244.6282 -9244.6282 290.87061 290.87061 95008.71 95008.71 164.75167 164.75167 Loop time of 18.9977 on 1 procs for 1000 steps with 4000 atoms Performance: 4.548 ns/day, 5.277 hours/ns, 52.638 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.783 | 18.783 | 18.783 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044 | 0.044 | 0.044 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1514 | 0.1514 | 0.1514 | 0.0 | 0.80 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551160 ave 551160 max 551160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551160 Ave neighs/atom = 137.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.119560435647, Press = 0.731974006239281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1493000 -9094.2739 -9094.2739 -9244.6282 -9244.6282 290.87061 290.87061 95008.71 95008.71 164.75167 164.75167 1494000 -9093.1518 -9093.1518 -9246.0823 -9246.0823 295.85444 295.85444 95053.581 95053.581 2044.3398 2044.3398 Loop time of 17.7459 on 1 procs for 1000 steps with 4000 atoms Performance: 4.869 ns/day, 4.929 hours/ns, 56.351 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.539 | 17.539 | 17.539 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042237 | 0.042237 | 0.042237 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14609 | 0.14609 | 0.14609 | 0.0 | 0.82 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551540 ave 551540 max 551540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551540 Ave neighs/atom = 137.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.118235587467, Press = 0.746526730680607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1494000 -9093.1518 -9093.1518 -9246.0823 -9246.0823 295.85444 295.85444 95053.581 95053.581 2044.3398 2044.3398 1495000 -9095.4535 -9095.4535 -9246.0157 -9246.0157 291.27268 291.27268 95020.2 95020.2 -1989.8026 -1989.8026 Loop time of 19.3575 on 1 procs for 1000 steps with 4000 atoms Performance: 4.463 ns/day, 5.377 hours/ns, 51.660 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.14 | 19.14 | 19.14 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04432 | 0.04432 | 0.04432 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15399 | 0.15399 | 0.15399 | 0.0 | 0.80 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550878 ave 550878 max 550878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550878 Ave neighs/atom = 137.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.117775039078, Press = 0.742267330282068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1495000 -9095.4535 -9095.4535 -9246.0157 -9246.0157 291.27268 291.27268 95020.2 95020.2 -1989.8026 -1989.8026 1496000 -9094.0939 -9094.0939 -9244.5674 -9244.5674 291.10113 291.10113 94997.84 94997.84 2128.7294 2128.7294 Loop time of 18.6605 on 1 procs for 1000 steps with 4000 atoms Performance: 4.630 ns/day, 5.183 hours/ns, 53.589 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.43 | 18.43 | 18.43 | 0.0 | 98.76 Neigh | 0.018125 | 0.018125 | 0.018125 | 0.0 | 0.10 Comm | 0.043678 | 0.043678 | 0.043678 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550756 ave 550756 max 550756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550756 Ave neighs/atom = 137.689 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.116602393462, Press = 0.760424213978475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1496000 -9094.0939 -9094.0939 -9244.5674 -9244.5674 291.10113 291.10113 94997.84 94997.84 2128.7294 2128.7294 1497000 -9091.0783 -9091.0783 -9243.5442 -9243.5442 294.95565 294.95565 95054.743 95054.743 2148.8109 2148.8109 Loop time of 19.1316 on 1 procs for 1000 steps with 4000 atoms Performance: 4.516 ns/day, 5.314 hours/ns, 52.270 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.903 | 18.903 | 18.903 | 0.0 | 98.81 Neigh | 0.013401 | 0.013401 | 0.013401 | 0.0 | 0.07 Comm | 0.044222 | 0.044222 | 0.044222 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15165 | 0.15165 | 0.15165 | 0.0 | 0.79 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551570 ave 551570 max 551570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551570 Ave neighs/atom = 137.893 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.117077198161, Press = 0.76521568880859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1497000 -9091.0783 -9091.0783 -9243.5442 -9243.5442 294.95565 294.95565 95054.743 95054.743 2148.8109 2148.8109 1498000 -9094.909 -9094.909 -9245.9468 -9245.9468 292.19283 292.19283 94947.333 94947.333 3641.6153 3641.6153 Loop time of 18.5965 on 1 procs for 1000 steps with 4000 atoms Performance: 4.646 ns/day, 5.166 hours/ns, 53.774 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.385 | 18.385 | 18.385 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043525 | 0.043525 | 0.043525 | 0.0 | 0.23 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.80 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551106 ave 551106 max 551106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551106 Ave neighs/atom = 137.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11689718787, Press = 0.767407651236931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1498000 -9094.909 -9094.909 -9245.9468 -9245.9468 292.19283 292.19283 94947.333 94947.333 3641.6153 3641.6153 1499000 -9099.2169 -9099.2169 -9246.981 -9246.981 285.85978 285.85978 95113.803 95113.803 -1658.6145 -1658.6145 Loop time of 18.4303 on 1 procs for 1000 steps with 4000 atoms Performance: 4.688 ns/day, 5.120 hours/ns, 54.258 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.201 | 18.201 | 18.201 | 0.0 | 98.76 Neigh | 0.018433 | 0.018433 | 0.018433 | 0.0 | 0.10 Comm | 0.043309 | 0.043309 | 0.043309 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14867 | 0.14867 | 0.14867 | 0.0 | 0.81 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551110 ave 551110 max 551110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551110 Ave neighs/atom = 137.778 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.117072896704, Press = 0.747053763085097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1499000 -9099.2169 -9099.2169 -9246.981 -9246.981 285.85978 285.85978 95113.803 95113.803 -1658.6145 -1658.6145 1500000 -9090.7244 -9090.7244 -9245.196 -9245.196 298.83577 298.83577 95058.624 95058.624 -3730.9944 -3730.9944 Loop time of 18.2692 on 1 procs for 1000 steps with 4000 atoms Performance: 4.729 ns/day, 5.075 hours/ns, 54.737 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.059 | 18.059 | 18.059 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043127 | 0.043127 | 0.043127 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14839 | 0.14839 | 0.14839 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550630 ave 550630 max 550630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550630 Ave neighs/atom = 137.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11736130328, Press = 0.760988325667947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1500000 -9090.7244 -9090.7244 -9245.196 -9245.196 298.83577 298.83577 95058.624 95058.624 -3730.9944 -3730.9944 1501000 -9095.6478 -9095.6478 -9247.9623 -9247.9623 294.66271 294.66271 95014.313 95014.313 -425.66381 -425.66381 Loop time of 18.9959 on 1 procs for 1000 steps with 4000 atoms Performance: 4.548 ns/day, 5.277 hours/ns, 52.643 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.783 | 18.783 | 18.783 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043735 | 0.043735 | 0.043735 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.79 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550996 ave 550996 max 550996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550996 Ave neighs/atom = 137.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.118321963396, Press = 0.736831490381062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1501000 -9095.6478 -9095.6478 -9247.9623 -9247.9623 294.66271 294.66271 95014.313 95014.313 -425.66381 -425.66381 1502000 -9091.1365 -9091.1365 -9244.839 -9244.839 297.34799 297.34799 95022.059 95022.059 56.075301 56.075301 Loop time of 19.3803 on 1 procs for 1000 steps with 4000 atoms Performance: 4.458 ns/day, 5.383 hours/ns, 51.599 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.165 | 19.165 | 19.165 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044008 | 0.044008 | 0.044008 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15207 | 0.15207 | 0.15207 | 0.0 | 0.78 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551536 ave 551536 max 551536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551536 Ave neighs/atom = 137.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.118727805554, Press = 0.759018566832483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1502000 -9091.1365 -9091.1365 -9244.839 -9244.839 297.34799 297.34799 95022.059 95022.059 56.075301 56.075301 1503000 -9094.5986 -9094.5986 -9246.1282 -9246.1282 293.14427 293.14427 94986.936 94986.936 2357.5637 2357.5637 Loop time of 19.4923 on 1 procs for 1000 steps with 4000 atoms Performance: 4.433 ns/day, 5.415 hours/ns, 51.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.276 | 19.276 | 19.276 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044638 | 0.044638 | 0.044638 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15276 | 0.15276 | 0.15276 | 0.0 | 0.78 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551150 ave 551150 max 551150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551150 Ave neighs/atom = 137.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.118364401155, Press = 0.733962264822464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1503000 -9094.5986 -9094.5986 -9246.1282 -9246.1282 293.14427 293.14427 94986.936 94986.936 2357.5637 2357.5637 1504000 -9093.0575 -9093.0575 -9243.7564 -9243.7564 291.53713 291.53713 95046.913 95046.913 -1744.269 -1744.269 Loop time of 19.3926 on 1 procs for 1000 steps with 4000 atoms Performance: 4.455 ns/day, 5.387 hours/ns, 51.566 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.176 | 19.176 | 19.176 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044494 | 0.044494 | 0.044494 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15312 | 0.15312 | 0.15312 | 0.0 | 0.79 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551382 ave 551382 max 551382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551382 Ave neighs/atom = 137.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11783348142, Press = 0.734867173061499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1504000 -9093.0575 -9093.0575 -9243.7564 -9243.7564 291.53713 291.53713 95046.913 95046.913 -1744.269 -1744.269 1505000 -9098.5873 -9098.5873 -9247.7309 -9247.7309 288.52839 288.52839 94953.458 94953.458 2772.0543 2772.0543 Loop time of 19.1347 on 1 procs for 1000 steps with 4000 atoms Performance: 4.515 ns/day, 5.315 hours/ns, 52.261 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.92 | 18.92 | 18.92 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044066 | 0.044066 | 0.044066 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15157 | 0.15157 | 0.15157 | 0.0 | 0.79 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551102 ave 551102 max 551102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551102 Ave neighs/atom = 137.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.117455339549, Press = 0.747528443889648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1505000 -9098.5873 -9098.5873 -9247.7309 -9247.7309 288.52839 288.52839 94953.458 94953.458 2772.0543 2772.0543 1506000 -9094.3677 -9094.3677 -9245.8548 -9245.8548 293.06215 293.06215 95019.761 95019.761 -1090.9935 -1090.9935 Loop time of 19.0652 on 1 procs for 1000 steps with 4000 atoms Performance: 4.532 ns/day, 5.296 hours/ns, 52.451 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.849 | 18.849 | 18.849 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044124 | 0.044124 | 0.044124 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1534 | 0.1534 | 0.1534 | 0.0 | 0.80 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551840 ave 551840 max 551840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551840 Ave neighs/atom = 137.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.116519975777, Press = 0.726034754639985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1506000 -9094.3677 -9094.3677 -9245.8548 -9245.8548 293.06215 293.06215 95019.761 95019.761 -1090.9935 -1090.9935 1507000 -9100.0846 -9100.0846 -9250.9933 -9250.9933 291.943 291.943 95048.577 95048.577 849.99246 849.99246 Loop time of 18.0259 on 1 procs for 1000 steps with 4000 atoms Performance: 4.793 ns/day, 5.007 hours/ns, 55.476 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.818 | 17.818 | 17.818 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042367 | 0.042367 | 0.042367 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14739 | 0.14739 | 0.14739 | 0.0 | 0.82 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551358 ave 551358 max 551358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551358 Ave neighs/atom = 137.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.115577671716, Press = 0.746545021538762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1507000 -9100.0846 -9100.0846 -9250.9933 -9250.9933 291.943 291.943 95048.577 95048.577 849.99246 849.99246 1508000 -9097.2489 -9097.2489 -9248.4529 -9248.4529 292.51436 292.51436 94998.799 94998.799 1497.009 1497.009 Loop time of 19.0084 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.280 hours/ns, 52.608 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.794 | 18.794 | 18.794 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044047 | 0.044047 | 0.044047 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15148 | 0.15148 | 0.15148 | 0.0 | 0.80 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551032 ave 551032 max 551032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551032 Ave neighs/atom = 137.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.115109045989, Press = 0.743786621415628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1508000 -9097.2489 -9097.2489 -9248.4529 -9248.4529 292.51436 292.51436 94998.799 94998.799 1497.009 1497.009 1509000 -9096.0844 -9096.0844 -9249.3616 -9249.3616 296.52518 296.52518 95037.382 95037.382 -1863.827 -1863.827 Loop time of 18.4006 on 1 procs for 1000 steps with 4000 atoms Performance: 4.696 ns/day, 5.111 hours/ns, 54.346 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.19 | 18.19 | 18.19 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043344 | 0.043344 | 0.043344 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14903 | 0.14903 | 0.14903 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551198 ave 551198 max 551198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551198 Ave neighs/atom = 137.799 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.114527513487, Press = 0.726934985605415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1509000 -9096.0844 -9096.0844 -9249.3616 -9249.3616 296.52518 296.52518 95037.382 95037.382 -1863.827 -1863.827 1510000 -9099.1918 -9099.1918 -9248.9022 -9248.9022 289.62494 289.62494 94982.809 94982.809 -463.97082 -463.97082 Loop time of 18.6764 on 1 procs for 1000 steps with 4000 atoms Performance: 4.626 ns/day, 5.188 hours/ns, 53.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.464 | 18.464 | 18.464 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043474 | 0.043474 | 0.043474 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.80 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551058 ave 551058 max 551058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551058 Ave neighs/atom = 137.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.115679930024, Press = 0.744324206942441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1510000 -9099.1918 -9099.1918 -9248.9022 -9248.9022 289.62494 289.62494 94982.809 94982.809 -463.97082 -463.97082 1511000 -9093.8746 -9093.8746 -9245.0124 -9245.0124 292.38637 292.38637 95067.552 95067.552 -2888.3225 -2888.3225 Loop time of 18.9413 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.261 hours/ns, 52.795 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.727 | 18.727 | 18.727 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043869 | 0.043869 | 0.043869 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15112 | 0.15112 | 0.15112 | 0.0 | 0.80 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551444 ave 551444 max 551444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551444 Ave neighs/atom = 137.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.115530410838, Press = 0.749826844759498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1511000 -9093.8746 -9093.8746 -9245.0124 -9245.0124 292.38637 292.38637 95067.552 95067.552 -2888.3225 -2888.3225 1512000 -9091.8043 -9091.8043 -9244.5092 -9244.5092 295.4179 295.4179 94983.622 94983.622 386.85889 386.85889 Loop time of 18.344 on 1 procs for 1000 steps with 4000 atoms Performance: 4.710 ns/day, 5.096 hours/ns, 54.514 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.134 | 18.134 | 18.134 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042863 | 0.042863 | 0.042863 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14842 | 0.14842 | 0.14842 | 0.0 | 0.81 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551054 ave 551054 max 551054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551054 Ave neighs/atom = 137.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.116466090155, Press = 0.739091522259251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1512000 -9091.8043 -9091.8043 -9244.5092 -9244.5092 295.4179 295.4179 94983.622 94983.622 386.85889 386.85889 1513000 -9096.468 -9096.468 -9249.0793 -9249.0793 295.2369 295.2369 94994.17 94994.17 719.59726 719.59726 Loop time of 18.9338 on 1 procs for 1000 steps with 4000 atoms Performance: 4.563 ns/day, 5.259 hours/ns, 52.816 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.669 | 18.669 | 18.669 | 0.0 | 98.60 Neigh | 0.050683 | 0.050683 | 0.050683 | 0.0 | 0.27 Comm | 0.044436 | 0.044436 | 0.044436 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15053 | 0.15053 | 0.15053 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550686 ave 550686 max 550686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550686 Ave neighs/atom = 137.672 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.116764693984, Press = 0.742278163976287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1513000 -9096.468 -9096.468 -9249.0793 -9249.0793 295.2369 295.2369 94994.17 94994.17 719.59726 719.59726 1514000 -9097.933 -9097.933 -9250.1901 -9250.1901 294.55153 294.55153 95030.056 95030.056 -1372.4557 -1372.4557 Loop time of 19.1533 on 1 procs for 1000 steps with 4000 atoms Performance: 4.511 ns/day, 5.320 hours/ns, 52.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.935 | 18.935 | 18.935 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046435 | 0.046435 | 0.046435 | 0.0 | 0.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15228 | 0.15228 | 0.15228 | 0.0 | 0.80 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551728 ave 551728 max 551728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551728 Ave neighs/atom = 137.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.117858054559, Press = 0.731897980898803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1514000 -9097.933 -9097.933 -9250.1901 -9250.1901 294.55153 294.55153 95030.056 95030.056 -1372.4557 -1372.4557 1515000 -9094.5853 -9094.5853 -9249.5025 -9249.5025 299.69787 299.69787 95088.763 95088.763 -1460.2943 -1460.2943 Loop time of 18.6804 on 1 procs for 1000 steps with 4000 atoms Performance: 4.625 ns/day, 5.189 hours/ns, 53.532 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.468 | 18.468 | 18.468 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043807 | 0.043807 | 0.043807 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.80 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551230 ave 551230 max 551230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551230 Ave neighs/atom = 137.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.117600054681, Press = 0.718374398282677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1515000 -9094.5853 -9094.5853 -9249.5025 -9249.5025 299.69787 299.69787 95088.763 95088.763 -1460.2943 -1460.2943 1516000 -9101.0511 -9101.0511 -9250.4016 -9250.4016 288.92862 288.92862 95061.456 95061.456 -2497.2597 -2497.2597 Loop time of 19.1952 on 1 procs for 1000 steps with 4000 atoms Performance: 4.501 ns/day, 5.332 hours/ns, 52.096 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.981 | 18.981 | 18.981 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044001 | 0.044001 | 0.044001 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15129 | 0.15129 | 0.15129 | 0.0 | 0.79 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550720 ave 550720 max 550720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550720 Ave neighs/atom = 137.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.116593639631, Press = 0.71520029793702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1516000 -9101.0511 -9101.0511 -9250.4016 -9250.4016 288.92862 288.92862 95061.456 95061.456 -2497.2597 -2497.2597 1517000 -9096.4159 -9096.4159 -9244.1672 -9244.1672 285.83492 285.83492 95091.98 95091.98 -1066.3567 -1066.3567 Loop time of 18.7473 on 1 procs for 1000 steps with 4000 atoms Performance: 4.609 ns/day, 5.208 hours/ns, 53.341 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.534 | 18.534 | 18.534 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043556 | 0.043556 | 0.043556 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.80 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551364 ave 551364 max 551364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551364 Ave neighs/atom = 137.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.116378621445, Press = 0.736227826204723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1517000 -9096.4159 -9096.4159 -9244.1672 -9244.1672 285.83492 285.83492 95091.98 95091.98 -1066.3567 -1066.3567 1518000 -9103.0094 -9103.0094 -9252.1705 -9252.1705 288.56227 288.56227 94958.526 94958.526 3194.3301 3194.3301 Loop time of 18.4303 on 1 procs for 1000 steps with 4000 atoms Performance: 4.688 ns/day, 5.120 hours/ns, 54.258 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.201 | 18.201 | 18.201 | 0.0 | 98.76 Neigh | 0.018518 | 0.018518 | 0.018518 | 0.0 | 0.10 Comm | 0.043438 | 0.043438 | 0.043438 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14869 | 0.14869 | 0.14869 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551312 ave 551312 max 551312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551312 Ave neighs/atom = 137.828 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.114714832683, Press = 0.735341493505311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1518000 -9103.0094 -9103.0094 -9252.1705 -9252.1705 288.56227 288.56227 94958.526 94958.526 3194.3301 3194.3301 1519000 -9095.9111 -9095.9111 -9246.8285 -9246.8285 291.95988 291.95988 95133.331 95133.331 -1506.5102 -1506.5102 Loop time of 18.7169 on 1 procs for 1000 steps with 4000 atoms Performance: 4.616 ns/day, 5.199 hours/ns, 53.428 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.505 | 18.505 | 18.505 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043609 | 0.043609 | 0.043609 | 0.0 | 0.23 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551736 ave 551736 max 551736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551736 Ave neighs/atom = 137.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.114038984893, Press = 0.715414427753117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1519000 -9095.9111 -9095.9111 -9246.8285 -9246.8285 291.95988 291.95988 95133.331 95133.331 -1506.5102 -1506.5102 1520000 -9104.7473 -9104.7473 -9253.8103 -9253.8103 288.37256 288.37256 94945.444 94945.444 2166.4334 2166.4334 Loop time of 18.393 on 1 procs for 1000 steps with 4000 atoms Performance: 4.697 ns/day, 5.109 hours/ns, 54.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.182 | 18.182 | 18.182 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043331 | 0.043331 | 0.043331 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14876 | 0.14876 | 0.14876 | 0.0 | 0.81 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550602 ave 550602 max 550602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550602 Ave neighs/atom = 137.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.113343155194, Press = 0.733881000892462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1520000 -9104.7473 -9104.7473 -9253.8103 -9253.8103 288.37256 288.37256 94945.444 94945.444 2166.4334 2166.4334 1521000 -9095.3735 -9095.3735 -9246.8288 -9246.8288 293.0005 293.0005 95046.101 95046.101 -1981.2445 -1981.2445 Loop time of 18.7533 on 1 procs for 1000 steps with 4000 atoms Performance: 4.607 ns/day, 5.209 hours/ns, 53.324 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.54 | 18.54 | 18.54 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043598 | 0.043598 | 0.043598 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15047 | 0.15047 | 0.15047 | 0.0 | 0.80 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551944 ave 551944 max 551944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551944 Ave neighs/atom = 137.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.112735820035, Press = 0.733347166163857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1521000 -9095.3735 -9095.3735 -9246.8288 -9246.8288 293.0005 293.0005 95046.101 95046.101 -1981.2445 -1981.2445 1522000 -9096.1147 -9096.1147 -9249.2897 -9249.2897 296.32743 296.32743 95007.4 95007.4 137.87899 137.87899 Loop time of 19.2703 on 1 procs for 1000 steps with 4000 atoms Performance: 4.484 ns/day, 5.353 hours/ns, 51.893 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.055 | 19.055 | 19.055 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044276 | 0.044276 | 0.044276 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15226 | 0.15226 | 0.15226 | 0.0 | 0.79 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551170 ave 551170 max 551170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551170 Ave neighs/atom = 137.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11324130814, Press = 0.710778259809653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1522000 -9096.1147 -9096.1147 -9249.2897 -9249.2897 296.32743 296.32743 95007.4 95007.4 137.87899 137.87899 1523000 -9097.8262 -9097.8262 -9250.2606 -9250.2606 294.89463 294.89463 95100.188 95100.188 -1649.2396 -1649.2396 Loop time of 18.4595 on 1 procs for 1000 steps with 4000 atoms Performance: 4.681 ns/day, 5.128 hours/ns, 54.173 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.248 | 18.248 | 18.248 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043334 | 0.043334 | 0.043334 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.81 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551424 ave 551424 max 551424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551424 Ave neighs/atom = 137.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.112997178765, Press = 0.723575013493455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1523000 -9097.8262 -9097.8262 -9250.2606 -9250.2606 294.89463 294.89463 95100.188 95100.188 -1649.2396 -1649.2396 1524000 -9102.8414 -9102.8414 -9250.2653 -9250.2653 285.20157 285.20157 95020.61 95020.61 -766.0635 -766.0635 Loop time of 18.8522 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.044 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.638 | 18.638 | 18.638 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043945 | 0.043945 | 0.043945 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15125 | 0.15125 | 0.15125 | 0.0 | 0.80 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550878 ave 550878 max 550878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550878 Ave neighs/atom = 137.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.112179757047, Press = 0.7364156119037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1524000 -9102.8414 -9102.8414 -9250.2653 -9250.2653 285.20157 285.20157 95020.61 95020.61 -766.0635 -766.0635 1525000 -9097.8922 -9097.8922 -9247.2409 -9247.2409 288.92521 288.92521 94999.912 94999.912 1230.813 1230.813 Loop time of 18.8591 on 1 procs for 1000 steps with 4000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.025 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.628 | 18.628 | 18.628 | 0.0 | 98.78 Neigh | 0.018636 | 0.018636 | 0.018636 | 0.0 | 0.10 Comm | 0.043913 | 0.043913 | 0.043913 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.79 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550752 ave 550752 max 550752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550752 Ave neighs/atom = 137.688 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111824705734, Press = 0.736691333802084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1525000 -9097.8922 -9097.8922 -9247.2409 -9247.2409 288.92521 288.92521 94999.912 94999.912 1230.813 1230.813 1526000 -9101.5967 -9101.5967 -9249.2095 -9249.2095 285.56694 285.56694 95178.777 95178.777 -3908.3929 -3908.3929 Loop time of 19.2728 on 1 procs for 1000 steps with 4000 atoms Performance: 4.483 ns/day, 5.354 hours/ns, 51.887 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.058 | 19.058 | 19.058 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04406 | 0.04406 | 0.04406 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.79 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551470 ave 551470 max 551470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551470 Ave neighs/atom = 137.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110607335956, Press = 0.724775799362326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1526000 -9101.5967 -9101.5967 -9249.2095 -9249.2095 285.56694 285.56694 95178.777 95178.777 -3908.3929 -3908.3929 1527000 -9097.3903 -9097.3903 -9247.6188 -9247.6188 290.62724 290.62724 95096.322 95096.322 1243.4223 1243.4223 Loop time of 19.0953 on 1 procs for 1000 steps with 4000 atoms Performance: 4.525 ns/day, 5.304 hours/ns, 52.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.88 | 18.88 | 18.88 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04423 | 0.04423 | 0.04423 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.1522 | 0.1522 | 0.1522 | 0.0 | 0.80 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550404 ave 550404 max 550404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550404 Ave neighs/atom = 137.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1100934118, Press = 0.732862448259774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1527000 -9097.3903 -9097.3903 -9247.6188 -9247.6188 290.62724 290.62724 95096.322 95096.322 1243.4223 1243.4223 1528000 -9095.0265 -9095.0265 -9245.7741 -9245.7741 291.63152 291.63152 95037.357 95037.357 1325.2884 1325.2884 Loop time of 18.7109 on 1 procs for 1000 steps with 4000 atoms Performance: 4.618 ns/day, 5.197 hours/ns, 53.445 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.499 | 18.499 | 18.499 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043318 | 0.043318 | 0.043318 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14985 | 0.14985 | 0.14985 | 0.0 | 0.80 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550856 ave 550856 max 550856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550856 Ave neighs/atom = 137.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.109383987138, Press = 0.749665526814408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1528000 -9095.0265 -9095.0265 -9245.7741 -9245.7741 291.63152 291.63152 95037.357 95037.357 1325.2884 1325.2884 1529000 -9094.9383 -9094.9383 -9248.3184 -9248.3184 296.72421 296.72421 95041.53 95041.53 2474.8803 2474.8803 Loop time of 18.9428 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.791 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.71 | 18.71 | 18.71 | 0.0 | 98.77 Neigh | 0.019234 | 0.019234 | 0.019234 | 0.0 | 0.10 Comm | 0.044071 | 0.044071 | 0.044071 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15067 | 0.15067 | 0.15067 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550740 ave 550740 max 550740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550740 Ave neighs/atom = 137.685 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110049042641, Press = 0.719746579805806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1529000 -9094.9383 -9094.9383 -9248.3184 -9248.3184 296.72421 296.72421 95041.53 95041.53 2474.8803 2474.8803 1530000 -9096.1962 -9096.1962 -9246.5949 -9246.5949 290.95651 290.95651 95068.84 95068.84 1453.6351 1453.6351 Loop time of 17.8628 on 1 procs for 1000 steps with 4000 atoms Performance: 4.837 ns/day, 4.962 hours/ns, 55.982 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.656 | 17.656 | 17.656 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042367 | 0.042367 | 0.042367 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14631 | 0.14631 | 0.14631 | 0.0 | 0.82 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551166 ave 551166 max 551166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551166 Ave neighs/atom = 137.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11059695709, Press = 0.740954299803996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1530000 -9096.1962 -9096.1962 -9246.5949 -9246.5949 290.95651 290.95651 95068.84 95068.84 1453.6351 1453.6351 1531000 -9102.0551 -9102.0551 -9251.9194 -9251.9194 289.9228 289.9228 94987.293 94987.293 -833.0449 -833.0449 Loop time of 18.9911 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.275 hours/ns, 52.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.759 | 18.759 | 18.759 | 0.0 | 98.78 Neigh | 0.018556 | 0.018556 | 0.018556 | 0.0 | 0.10 Comm | 0.043772 | 0.043772 | 0.043772 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.80 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550558 ave 550558 max 550558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550558 Ave neighs/atom = 137.639 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110281339689, Press = 0.717661874572153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1531000 -9102.0551 -9102.0551 -9251.9194 -9251.9194 289.9228 289.9228 94987.293 94987.293 -833.0449 -833.0449 1532000 -9096.8234 -9096.8234 -9248.0049 -9248.0049 292.47084 292.47084 95080.917 95080.917 1701.3187 1701.3187 Loop time of 18.8361 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.232 hours/ns, 53.090 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.623 | 18.623 | 18.623 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043807 | 0.043807 | 0.043807 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15056 | 0.15056 | 0.15056 | 0.0 | 0.80 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551528 ave 551528 max 551528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551528 Ave neighs/atom = 137.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.109309689931, Press = 0.733857981426365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1532000 -9096.8234 -9096.8234 -9248.0049 -9248.0049 292.47084 292.47084 95080.917 95080.917 1701.3187 1701.3187 1533000 -9098.6016 -9098.6016 -9251.0132 -9251.0132 294.85062 294.85062 94967.103 94967.103 2300.8507 2300.8507 Loop time of 18.4325 on 1 procs for 1000 steps with 4000 atoms Performance: 4.687 ns/day, 5.120 hours/ns, 54.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.221 | 18.221 | 18.221 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043516 | 0.043516 | 0.043516 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14951 | 0.14951 | 0.14951 | 0.0 | 0.81 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550918 ave 550918 max 550918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550918 Ave neighs/atom = 137.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.109841439811, Press = 0.735203515174657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1533000 -9098.6016 -9098.6016 -9251.0132 -9251.0132 294.85062 294.85062 94967.103 94967.103 2300.8507 2300.8507 1534000 -9098.9899 -9098.9899 -9249.8655 -9249.8655 291.87914 291.87914 95035.535 95035.535 -382.21843 -382.21843 Loop time of 18.9647 on 1 procs for 1000 steps with 4000 atoms Performance: 4.556 ns/day, 5.268 hours/ns, 52.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.751 | 18.751 | 18.751 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043658 | 0.043658 | 0.043658 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.80 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551486 ave 551486 max 551486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551486 Ave neighs/atom = 137.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.10968139733, Press = 0.732301034844951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1534000 -9098.9899 -9098.9899 -9249.8655 -9249.8655 291.87914 291.87914 95035.535 95035.535 -382.21843 -382.21843 1535000 -9093.524 -9093.524 -9248.2608 -9248.2608 299.3489 299.3489 95139.235 95139.235 -2134.5375 -2134.5375 Loop time of 18.1809 on 1 procs for 1000 steps with 4000 atoms Performance: 4.752 ns/day, 5.050 hours/ns, 55.003 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.972 | 17.972 | 17.972 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043203 | 0.043203 | 0.043203 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14724 | 0.14724 | 0.14724 | 0.0 | 0.81 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551478 ave 551478 max 551478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551478 Ave neighs/atom = 137.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110191521175, Press = 0.721461771554749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1535000 -9093.524 -9093.524 -9248.2608 -9248.2608 299.3489 299.3489 95139.235 95139.235 -2134.5375 -2134.5375 1536000 -9100.4833 -9100.4833 -9250.9435 -9250.9435 291.07555 291.07555 95120.78 95120.78 119.80583 119.80583 Loop time of 19.2272 on 1 procs for 1000 steps with 4000 atoms Performance: 4.494 ns/day, 5.341 hours/ns, 52.010 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.999 | 18.999 | 18.999 | 0.0 | 98.81 Neigh | 0.013343 | 0.013343 | 0.013343 | 0.0 | 0.07 Comm | 0.044267 | 0.044267 | 0.044267 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15162 | 0.15162 | 0.15162 | 0.0 | 0.79 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551532 ave 551532 max 551532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551532 Ave neighs/atom = 137.883 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111260011876, Press = 0.724806944372803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1536000 -9100.4833 -9100.4833 -9250.9435 -9250.9435 291.07555 291.07555 95120.78 95120.78 119.80583 119.80583 1537000 -9097.2789 -9097.2789 -9250.8338 -9250.8338 297.06245 297.06245 95110.957 95110.957 -103.74155 -103.74155 Loop time of 18.632 on 1 procs for 1000 steps with 4000 atoms Performance: 4.637 ns/day, 5.176 hours/ns, 53.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.401 | 18.401 | 18.401 | 0.0 | 98.76 Neigh | 0.018515 | 0.018515 | 0.018515 | 0.0 | 0.10 Comm | 0.043679 | 0.043679 | 0.043679 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.81 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551692 ave 551692 max 551692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551692 Ave neighs/atom = 137.923 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111396846184, Press = 0.733406666573552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1537000 -9097.2789 -9097.2789 -9250.8338 -9250.8338 297.06245 297.06245 95110.957 95110.957 -103.74155 -103.74155 1538000 -9102.8044 -9102.8044 -9254.0746 -9254.0746 292.64259 292.64259 95103.789 95103.789 -155.32678 -155.32678 Loop time of 18.7711 on 1 procs for 1000 steps with 4000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.273 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.557 | 18.557 | 18.557 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045085 | 0.045085 | 0.045085 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1498 | 0.1498 | 0.1498 | 0.0 | 0.80 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551168 ave 551168 max 551168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551168 Ave neighs/atom = 137.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11166002273, Press = 0.718866890996456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1538000 -9102.8044 -9102.8044 -9254.0746 -9254.0746 292.64259 292.64259 95103.789 95103.789 -155.32678 -155.32678 1539000 -9100.4661 -9100.4661 -9251.5987 -9251.5987 292.37614 292.37614 95049.861 95049.861 -1160.1206 -1160.1206 Loop time of 18.3762 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.105 hours/ns, 54.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.166 | 18.166 | 18.166 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043181 | 0.043181 | 0.043181 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14793 | 0.14793 | 0.14793 | 0.0 | 0.81 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550686 ave 550686 max 550686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550686 Ave neighs/atom = 137.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111483169815, Press = 0.70357190072456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1539000 -9100.4661 -9100.4661 -9251.5987 -9251.5987 292.37614 292.37614 95049.861 95049.861 -1160.1206 -1160.1206 1540000 -9099.8795 -9099.8795 -9253.6363 -9253.6363 297.45293 297.45293 95077.262 95077.262 1703.4194 1703.4194 Loop time of 18.3816 on 1 procs for 1000 steps with 4000 atoms Performance: 4.700 ns/day, 5.106 hours/ns, 54.402 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.171 | 18.171 | 18.171 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043182 | 0.043182 | 0.043182 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14906 | 0.14906 | 0.14906 | 0.0 | 0.81 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551100 ave 551100 max 551100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551100 Ave neighs/atom = 137.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110214961816, Press = 0.72453390009348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1540000 -9099.8795 -9099.8795 -9253.6363 -9253.6363 297.45293 297.45293 95077.262 95077.262 1703.4194 1703.4194 1541000 -9097.2866 -9097.2866 -9252.7196 -9252.7196 300.69558 300.69558 95019.708 95019.708 3582.3604 3582.3604 Loop time of 19.5546 on 1 procs for 1000 steps with 4000 atoms Performance: 4.418 ns/day, 5.432 hours/ns, 51.139 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.338 | 19.338 | 19.338 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044493 | 0.044493 | 0.044493 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15277 | 0.15277 | 0.15277 | 0.0 | 0.78 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551128 ave 551128 max 551128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551128 Ave neighs/atom = 137.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.109646930117, Press = 0.735230331274339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1541000 -9097.2866 -9097.2866 -9252.7196 -9252.7196 300.69558 300.69558 95019.708 95019.708 3582.3604 3582.3604 1542000 -9102.7824 -9102.7824 -9255.1071 -9255.1071 294.68241 294.68241 95127.387 95127.387 -1040.4127 -1040.4127 Loop time of 18.2436 on 1 procs for 1000 steps with 4000 atoms Performance: 4.736 ns/day, 5.068 hours/ns, 54.814 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.033 | 18.033 | 18.033 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042987 | 0.042987 | 0.042987 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14864 | 0.14864 | 0.14864 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551262 ave 551262 max 551262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551262 Ave neighs/atom = 137.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.109201586849, Press = 0.71599019260661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1542000 -9102.7824 -9102.7824 -9255.1071 -9255.1071 294.68241 294.68241 95127.387 95127.387 -1040.4127 -1040.4127 1543000 -9101.8078 -9101.8078 -9253.746 -9253.746 293.93484 293.93484 95123.409 95123.409 701.85863 701.85863 Loop time of 18.073 on 1 procs for 1000 steps with 4000 atoms Performance: 4.781 ns/day, 5.020 hours/ns, 55.331 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.845 | 17.845 | 17.845 | 0.0 | 98.74 Neigh | 0.018646 | 0.018646 | 0.018646 | 0.0 | 0.10 Comm | 0.04288 | 0.04288 | 0.04288 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1479 | 0.1479 | 0.1479 | 0.0 | 0.82 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551126 ave 551126 max 551126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551126 Ave neighs/atom = 137.781 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.109403749941, Press = 0.719325177332099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1543000 -9101.8078 -9101.8078 -9253.746 -9253.746 293.93484 293.93484 95123.409 95123.409 701.85863 701.85863 1544000 -9096.552 -9096.552 -9249.2606 -9249.2606 295.42514 295.42514 95135.889 95135.889 -3647.1235 -3647.1235 Loop time of 17.7566 on 1 procs for 1000 steps with 4000 atoms Performance: 4.866 ns/day, 4.932 hours/ns, 56.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.547 | 17.547 | 17.547 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044131 | 0.044131 | 0.044131 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1466 | 0.1466 | 0.1466 | 0.0 | 0.83 Other | | 0.01831 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550694 ave 550694 max 550694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550694 Ave neighs/atom = 137.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.10958153906, Press = 0.709619945418683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1544000 -9096.552 -9096.552 -9249.2606 -9249.2606 295.42514 295.42514 95135.889 95135.889 -3647.1235 -3647.1235 1545000 -9101.1525 -9101.1525 -9252.7159 -9252.7159 293.20964 293.20964 95032.129 95032.129 1654.2974 1654.2974 Loop time of 19.0213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.542 ns/day, 5.284 hours/ns, 52.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.807 | 18.807 | 18.807 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043745 | 0.043745 | 0.043745 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15147 | 0.15147 | 0.15147 | 0.0 | 0.80 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550590 ave 550590 max 550590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550590 Ave neighs/atom = 137.648 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110733967803, Press = 0.72166985818305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1545000 -9101.1525 -9101.1525 -9252.7159 -9252.7159 293.20964 293.20964 95032.129 95032.129 1654.2974 1654.2974 1546000 -9093.8084 -9093.8084 -9249.4696 -9249.4696 301.13718 301.13718 95117.496 95117.496 -1844.5719 -1844.5719 Loop time of 18.5508 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.153 hours/ns, 53.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.339 | 18.339 | 18.339 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0432 | 0.0432 | 0.0432 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.81 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551464 ave 551464 max 551464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551464 Ave neighs/atom = 137.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111576724592, Press = 0.714699855233871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1546000 -9093.8084 -9093.8084 -9249.4696 -9249.4696 301.13718 301.13718 95117.496 95117.496 -1844.5719 -1844.5719 1547000 -9099.271 -9099.271 -9251.3783 -9251.3783 294.26197 294.26197 95126.579 95126.579 -3070.9814 -3070.9814 Loop time of 18.8 on 1 procs for 1000 steps with 4000 atoms Performance: 4.596 ns/day, 5.222 hours/ns, 53.192 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.587 | 18.587 | 18.587 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043491 | 0.043491 | 0.043491 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.80 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550866 ave 550866 max 550866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550866 Ave neighs/atom = 137.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11173200154, Press = 0.698567877253815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1547000 -9099.271 -9099.271 -9251.3783 -9251.3783 294.26197 294.26197 95126.579 95126.579 -3070.9814 -3070.9814 1548000 -9108.316 -9108.316 -9254.742 -9254.742 283.27098 283.27098 95018.575 95018.575 -3003.6576 -3003.6576 Loop time of 18.4353 on 1 procs for 1000 steps with 4000 atoms Performance: 4.687 ns/day, 5.121 hours/ns, 54.244 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.224 | 18.224 | 18.224 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04333 | 0.04333 | 0.04333 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14913 | 0.14913 | 0.14913 | 0.0 | 0.81 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550700 ave 550700 max 550700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550700 Ave neighs/atom = 137.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111199855673, Press = 0.724390320934914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1548000 -9108.316 -9108.316 -9254.742 -9254.742 283.27098 283.27098 95018.575 95018.575 -3003.6576 -3003.6576 1549000 -9097.1695 -9097.1695 -9249.6987 -9249.6987 295.07793 295.07793 95035.992 95035.992 -208.89622 -208.89622 Loop time of 19.0351 on 1 procs for 1000 steps with 4000 atoms Performance: 4.539 ns/day, 5.288 hours/ns, 52.534 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.82 | 18.82 | 18.82 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04431 | 0.04431 | 0.04431 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.79 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551278 ave 551278 max 551278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551278 Ave neighs/atom = 137.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11047615848, Press = 0.711003452180888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1549000 -9097.1695 -9097.1695 -9249.6987 -9249.6987 295.07793 295.07793 95035.992 95035.992 -208.89622 -208.89622 1550000 -9102.1851 -9102.1851 -9251.6191 -9251.6191 289.09025 289.09025 95111.089 95111.089 -1565.0085 -1565.0085 Loop time of 18.5432 on 1 procs for 1000 steps with 4000 atoms Performance: 4.659 ns/day, 5.151 hours/ns, 53.928 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.331 | 18.331 | 18.331 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043367 | 0.043367 | 0.043367 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14965 | 0.14965 | 0.14965 | 0.0 | 0.81 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551518 ave 551518 max 551518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551518 Ave neighs/atom = 137.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111379829491, Press = 0.709095397572838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1550000 -9102.1851 -9102.1851 -9251.6191 -9251.6191 289.09025 289.09025 95111.089 95111.089 -1565.0085 -1565.0085 1551000 -9097.9522 -9097.9522 -9249.7758 -9249.7758 293.71295 293.71295 94979.324 94979.324 1124.2409 1124.2409 Loop time of 18.7398 on 1 procs for 1000 steps with 4000 atoms Performance: 4.611 ns/day, 5.205 hours/ns, 53.362 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.527 | 18.527 | 18.527 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043635 | 0.043635 | 0.043635 | 0.0 | 0.23 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.15011 | 0.15011 | 0.15011 | 0.0 | 0.80 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550898 ave 550898 max 550898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550898 Ave neighs/atom = 137.725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111778435835, Press = 0.714299646073417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1551000 -9097.9522 -9097.9522 -9249.7758 -9249.7758 293.71295 293.71295 94979.324 94979.324 1124.2409 1124.2409 1552000 -9100.2263 -9100.2263 -9250.1951 -9250.1951 290.12478 290.12478 95057.386 95057.386 1233.9773 1233.9773 Loop time of 18.5974 on 1 procs for 1000 steps with 4000 atoms Performance: 4.646 ns/day, 5.166 hours/ns, 53.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.386 | 18.386 | 18.386 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043362 | 0.043362 | 0.043362 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14939 | 0.14939 | 0.14939 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551690 ave 551690 max 551690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551690 Ave neighs/atom = 137.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111724603863, Press = 0.715322313904135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1552000 -9100.2263 -9100.2263 -9250.1951 -9250.1951 290.12478 290.12478 95057.386 95057.386 1233.9773 1233.9773 1553000 -9103.4364 -9103.4364 -9252.2883 -9252.2883 287.96392 287.96392 95069.889 95069.889 -1698.2769 -1698.2769 Loop time of 17.6217 on 1 procs for 1000 steps with 4000 atoms Performance: 4.903 ns/day, 4.895 hours/ns, 56.748 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.416 | 17.416 | 17.416 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042162 | 0.042162 | 0.042162 | 0.0 | 0.24 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.14558 | 0.14558 | 0.14558 | 0.0 | 0.83 Other | | 0.01824 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551400 ave 551400 max 551400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551400 Ave neighs/atom = 137.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111640225819, Press = 0.698673463665558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1553000 -9103.4364 -9103.4364 -9252.2883 -9252.2883 287.96392 287.96392 95069.889 95069.889 -1698.2769 -1698.2769 1554000 -9096.5117 -9096.5117 -9248.4686 -9248.4686 293.97103 293.97103 94983.225 94983.225 3532.8631 3532.8631 Loop time of 18.6412 on 1 procs for 1000 steps with 4000 atoms Performance: 4.635 ns/day, 5.178 hours/ns, 53.645 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.429 | 18.429 | 18.429 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043465 | 0.043465 | 0.043465 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14957 | 0.14957 | 0.14957 | 0.0 | 0.80 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550978 ave 550978 max 550978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550978 Ave neighs/atom = 137.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111750388975, Press = 0.714714922119475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1554000 -9096.5117 -9096.5117 -9248.4686 -9248.4686 293.97103 293.97103 94983.225 94983.225 3532.8631 3532.8631 1555000 -9098.2021 -9098.2021 -9250.8379 -9250.8379 295.28444 295.28444 95085.579 95085.579 1908.092 1908.092 Loop time of 18.2296 on 1 procs for 1000 steps with 4000 atoms Performance: 4.740 ns/day, 5.064 hours/ns, 54.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.02 | 18.02 | 18.02 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042902 | 0.042902 | 0.042902 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1482 | 0.1482 | 0.1482 | 0.0 | 0.81 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551748 ave 551748 max 551748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551748 Ave neighs/atom = 137.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111604357181, Press = 0.740560281782237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1555000 -9098.2021 -9098.2021 -9250.8379 -9250.8379 295.28444 295.28444 95085.579 95085.579 1908.092 1908.092 1556000 -9106.7482 -9106.7482 -9256.9288 -9256.9288 290.53455 290.53455 95009.835 95009.835 75.453205 75.453205 Loop time of 18.581 on 1 procs for 1000 steps with 4000 atoms Performance: 4.650 ns/day, 5.161 hours/ns, 53.818 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.37 | 18.37 | 18.37 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043301 | 0.043301 | 0.043301 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14924 | 0.14924 | 0.14924 | 0.0 | 0.80 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551064 ave 551064 max 551064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551064 Ave neighs/atom = 137.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110780710665, Press = 0.70638500609173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1556000 -9106.7482 -9106.7482 -9256.9288 -9256.9288 290.53455 290.53455 95009.835 95009.835 75.453205 75.453205 1557000 -9099.9138 -9099.9138 -9250.8102 -9250.8102 291.91937 291.91937 95070.251 95070.251 -1059.9413 -1059.9413 Loop time of 18.8793 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.244 hours/ns, 52.968 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.666 | 18.666 | 18.666 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044094 | 0.044094 | 0.044094 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1506 | 0.1506 | 0.1506 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551518 ave 551518 max 551518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551518 Ave neighs/atom = 137.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110027289383, Press = 0.705432696182354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1557000 -9099.9138 -9099.9138 -9250.8102 -9250.8102 291.91937 291.91937 95070.251 95070.251 -1059.9413 -1059.9413 1558000 -9107.9265 -9107.9265 -9254.7902 -9254.7902 284.11771 284.11771 95030.038 95030.038 1791.4176 1791.4176 Loop time of 19.0817 on 1 procs for 1000 steps with 4000 atoms Performance: 4.528 ns/day, 5.300 hours/ns, 52.406 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.867 | 18.867 | 18.867 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044149 | 0.044149 | 0.044149 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15146 | 0.15146 | 0.15146 | 0.0 | 0.79 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551176 ave 551176 max 551176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551176 Ave neighs/atom = 137.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.108960615717, Press = 0.726509478818737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1558000 -9107.9265 -9107.9265 -9254.7902 -9254.7902 284.11771 284.11771 95030.038 95030.038 1791.4176 1791.4176 1559000 -9100.8828 -9100.8828 -9256.1122 -9256.1122 300.3019 300.3019 94921.972 94921.972 1864.3251 1864.3251 Loop time of 18.7619 on 1 procs for 1000 steps with 4000 atoms Performance: 4.605 ns/day, 5.212 hours/ns, 53.300 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.549 | 18.549 | 18.549 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043543 | 0.043543 | 0.043543 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.80 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551692 ave 551692 max 551692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551692 Ave neighs/atom = 137.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.109157724458, Press = 0.712652245160978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1559000 -9100.8828 -9100.8828 -9256.1122 -9256.1122 300.3019 300.3019 94921.972 94921.972 1864.3251 1864.3251 1560000 -9100.0403 -9100.0403 -9249.4626 -9249.4626 289.06763 289.06763 95008.172 95008.172 -583.13679 -583.13679 Loop time of 18.5678 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.356 | 18.356 | 18.356 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043565 | 0.043565 | 0.043565 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552196 ave 552196 max 552196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552196 Ave neighs/atom = 138.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.109653675924, Press = 0.716602975773331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1560000 -9100.0403 -9100.0403 -9249.4626 -9249.4626 289.06763 289.06763 95008.172 95008.172 -583.13679 -583.13679 1561000 -9101.6643 -9101.6643 -9250.3959 -9250.3959 287.73154 287.73154 95008.599 95008.599 1869.0438 1869.0438 Loop time of 19.3534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.125 | 19.125 | 19.125 | 0.0 | 98.82 Neigh | 0.013364 | 0.013364 | 0.013364 | 0.0 | 0.07 Comm | 0.044538 | 0.044538 | 0.044538 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15183 | 0.15183 | 0.15183 | 0.0 | 0.78 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551626 ave 551626 max 551626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551626 Ave neighs/atom = 137.906 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110611042332, Press = 0.709344186405633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1561000 -9101.6643 -9101.6643 -9250.3959 -9250.3959 287.73154 287.73154 95008.599 95008.599 1869.0438 1869.0438 1562000 -9098.6346 -9098.6346 -9249.7859 -9249.7859 292.41246 292.41246 95010.53 95010.53 3811.0698 3811.0698 Loop time of 18.5698 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.851 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.357 | 18.357 | 18.357 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043473 | 0.043473 | 0.043473 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14983 | 0.14983 | 0.14983 | 0.0 | 0.81 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551706 ave 551706 max 551706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551706 Ave neighs/atom = 137.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110647429487, Press = 0.703887185453723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1562000 -9098.6346 -9098.6346 -9249.7859 -9249.7859 292.41246 292.41246 95010.53 95010.53 3811.0698 3811.0698 1563000 -9102.547 -9102.547 -9253.1074 -9253.1074 291.26941 291.26941 94958.048 94958.048 2374.6571 2374.6571 Loop time of 18.6179 on 1 procs for 1000 steps with 4000 atoms Performance: 4.641 ns/day, 5.172 hours/ns, 53.712 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.406 | 18.406 | 18.406 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043458 | 0.043458 | 0.043458 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14983 | 0.14983 | 0.14983 | 0.0 | 0.80 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551560 ave 551560 max 551560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551560 Ave neighs/atom = 137.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110414275854, Press = 0.712939245740997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1563000 -9102.547 -9102.547 -9253.1074 -9253.1074 291.26941 291.26941 94958.048 94958.048 2374.6571 2374.6571 1564000 -9100.0387 -9100.0387 -9249.0933 -9249.0933 288.35621 288.35621 95032.679 95032.679 236.94565 236.94565 Loop time of 18.0211 on 1 procs for 1000 steps with 4000 atoms Performance: 4.794 ns/day, 5.006 hours/ns, 55.491 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.794 | 17.794 | 17.794 | 0.0 | 98.74 Neigh | 0.017437 | 0.017437 | 0.017437 | 0.0 | 0.10 Comm | 0.043447 | 0.043447 | 0.043447 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14735 | 0.14735 | 0.14735 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551834 ave 551834 max 551834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551834 Ave neighs/atom = 137.958 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110410026578, Press = 0.70231792015458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1564000 -9100.0387 -9100.0387 -9249.0933 -9249.0933 288.35621 288.35621 95032.679 95032.679 236.94565 236.94565 1565000 -9106.483 -9106.483 -9255.2278 -9255.2278 287.75689 287.75689 95064.686 95064.686 -3318.842 -3318.842 Loop time of 19.3832 on 1 procs for 1000 steps with 4000 atoms Performance: 4.457 ns/day, 5.384 hours/ns, 51.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.155 | 19.155 | 19.155 | 0.0 | 98.82 Neigh | 0.01336 | 0.01336 | 0.01336 | 0.0 | 0.07 Comm | 0.04413 | 0.04413 | 0.04413 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15204 | 0.15204 | 0.15204 | 0.0 | 0.78 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551360 ave 551360 max 551360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551360 Ave neighs/atom = 137.84 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.109356184222, Press = 0.698626644604126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1565000 -9106.483 -9106.483 -9255.2278 -9255.2278 287.75689 287.75689 95064.686 95064.686 -3318.842 -3318.842 1566000 -9098.7621 -9098.7621 -9251.7076 -9251.7076 295.88336 295.88336 95002.247 95002.247 2053.7562 2053.7562 Loop time of 19.6914 on 1 procs for 1000 steps with 4000 atoms Performance: 4.388 ns/day, 5.470 hours/ns, 50.783 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.473 | 19.473 | 19.473 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044696 | 0.044696 | 0.044696 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.78 Other | | 0.01955 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550998 ave 550998 max 550998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550998 Ave neighs/atom = 137.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.109200874799, Press = 0.70944878087282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1566000 -9098.7621 -9098.7621 -9251.7076 -9251.7076 295.88336 295.88336 95002.247 95002.247 2053.7562 2053.7562 1567000 -9100.1309 -9100.1309 -9249.1309 -9249.1309 288.25059 288.25059 94938.735 94938.735 2546.0831 2546.0831 Loop time of 18.4846 on 1 procs for 1000 steps with 4000 atoms Performance: 4.674 ns/day, 5.135 hours/ns, 54.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.273 | 18.273 | 18.273 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043548 | 0.043548 | 0.043548 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.81 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551504 ave 551504 max 551504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551504 Ave neighs/atom = 137.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.109128842338, Press = 0.713193350212872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1567000 -9100.1309 -9100.1309 -9249.1309 -9249.1309 288.25059 288.25059 94938.735 94938.735 2546.0831 2546.0831 1568000 -9101.789 -9101.789 -9253.2982 -9253.2982 293.10479 293.10479 95020.161 95020.161 1623.4408 1623.4408 Loop time of 18.7462 on 1 procs for 1000 steps with 4000 atoms Performance: 4.609 ns/day, 5.207 hours/ns, 53.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.533 | 18.533 | 18.533 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043778 | 0.043778 | 0.043778 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15046 | 0.15046 | 0.15046 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551828 ave 551828 max 551828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551828 Ave neighs/atom = 137.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.10941019431, Press = 0.706214726577245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1568000 -9101.789 -9101.789 -9253.2982 -9253.2982 293.10479 293.10479 95020.161 95020.161 1623.4408 1623.4408 1569000 -9096.5205 -9096.5205 -9250.9323 -9250.9323 298.7201 298.7201 95114.251 95114.251 -3433.2758 -3433.2758 Loop time of 18.8199 on 1 procs for 1000 steps with 4000 atoms Performance: 4.591 ns/day, 5.228 hours/ns, 53.135 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.607 | 18.607 | 18.607 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043983 | 0.043983 | 0.043983 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.79 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551342 ave 551342 max 551342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551342 Ave neighs/atom = 137.835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.109991905097, Press = 0.704019695713189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1569000 -9096.5205 -9096.5205 -9250.9323 -9250.9323 298.7201 298.7201 95114.251 95114.251 -3433.2758 -3433.2758 1570000 -9100.9607 -9100.9607 -9252.709 -9252.709 293.56733 293.56733 95030.678 95030.678 2052.9371 2052.9371 Loop time of 18.4714 on 1 procs for 1000 steps with 4000 atoms Performance: 4.678 ns/day, 5.131 hours/ns, 54.138 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.259 | 18.259 | 18.259 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043642 | 0.043642 | 0.043642 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.81 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550830 ave 550830 max 550830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550830 Ave neighs/atom = 137.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110746293203, Press = 0.709925916606237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1570000 -9100.9607 -9100.9607 -9252.709 -9252.709 293.56733 293.56733 95030.678 95030.678 2052.9371 2052.9371 1571000 -9102.879 -9102.879 -9254.2783 -9254.2783 292.89216 292.89216 95085.102 95085.102 -322.09819 -322.09819 Loop time of 18.9545 on 1 procs for 1000 steps with 4000 atoms Performance: 4.558 ns/day, 5.265 hours/ns, 52.758 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.741 | 18.741 | 18.741 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044245 | 0.044245 | 0.044245 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15062 | 0.15062 | 0.15062 | 0.0 | 0.79 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551552 ave 551552 max 551552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551552 Ave neighs/atom = 137.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11155265584, Press = 0.704555965237057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1571000 -9102.879 -9102.879 -9254.2783 -9254.2783 292.89216 292.89216 95085.102 95085.102 -322.09819 -322.09819 1572000 -9100.5633 -9100.5633 -9252.2163 -9252.2163 293.38288 293.38288 95108.243 95108.243 56.898671 56.898671 Loop time of 19.1886 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.114 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.974 | 18.974 | 18.974 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044052 | 0.044052 | 0.044052 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15167 | 0.15167 | 0.15167 | 0.0 | 0.79 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551034 ave 551034 max 551034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551034 Ave neighs/atom = 137.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.112103769006, Press = 0.693807333425878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1572000 -9100.5633 -9100.5633 -9252.2163 -9252.2163 293.38288 293.38288 95108.243 95108.243 56.898671 56.898671 1573000 -9103.3529 -9103.3529 -9255.7676 -9255.7676 294.85643 294.85643 95059.476 95059.476 2423.6686 2423.6686 Loop time of 18.6885 on 1 procs for 1000 steps with 4000 atoms Performance: 4.623 ns/day, 5.191 hours/ns, 53.509 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.476 | 18.476 | 18.476 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043416 | 0.043416 | 0.043416 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15003 | 0.15003 | 0.15003 | 0.0 | 0.80 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551018 ave 551018 max 551018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551018 Ave neighs/atom = 137.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111520570839, Press = 0.699254379494672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1573000 -9103.3529 -9103.3529 -9255.7676 -9255.7676 294.85643 294.85643 95059.476 95059.476 2423.6686 2423.6686 1574000 -9104.1832 -9104.1832 -9257.1087 -9257.1087 295.8446 295.8446 95058.265 95058.265 -432.53409 -432.53409 Loop time of 19.0484 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.291 hours/ns, 52.498 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.835 | 18.835 | 18.835 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043637 | 0.043637 | 0.043637 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15052 | 0.15052 | 0.15052 | 0.0 | 0.79 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551138 ave 551138 max 551138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551138 Ave neighs/atom = 137.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.112094951675, Press = 0.691913620448491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1574000 -9104.1832 -9104.1832 -9257.1087 -9257.1087 295.8446 295.8446 95058.265 95058.265 -432.53409 -432.53409 1575000 -9102.0211 -9102.0211 -9255.1111 -9255.1111 296.16284 296.16284 95083.127 95083.127 -2328.3524 -2328.3524 Loop time of 18.4649 on 1 procs for 1000 steps with 4000 atoms Performance: 4.679 ns/day, 5.129 hours/ns, 54.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.254 | 18.254 | 18.254 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043181 | 0.043181 | 0.043181 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14929 | 0.14929 | 0.14929 | 0.0 | 0.81 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551040 ave 551040 max 551040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551040 Ave neighs/atom = 137.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.113232372922, Press = 0.681886027977852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1575000 -9102.0211 -9102.0211 -9255.1111 -9255.1111 296.16284 296.16284 95083.127 95083.127 -2328.3524 -2328.3524 1576000 -9105.9396 -9105.9396 -9256.269 -9256.269 290.82249 290.82249 94929.769 94929.769 496.85774 496.85774 Loop time of 19.0505 on 1 procs for 1000 steps with 4000 atoms Performance: 4.535 ns/day, 5.292 hours/ns, 52.492 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.835 | 18.835 | 18.835 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044416 | 0.044416 | 0.044416 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15221 | 0.15221 | 0.15221 | 0.0 | 0.80 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551032 ave 551032 max 551032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551032 Ave neighs/atom = 137.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.113236567418, Press = 0.689929641877443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1576000 -9105.9396 -9105.9396 -9256.269 -9256.269 290.82249 290.82249 94929.769 94929.769 496.85774 496.85774 1577000 -9100.4792 -9100.4792 -9253.2739 -9253.2739 295.59169 295.59169 95094.957 95094.957 -1509.9327 -1509.9327 Loop time of 19.0057 on 1 procs for 1000 steps with 4000 atoms Performance: 4.546 ns/day, 5.279 hours/ns, 52.616 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.76 | 18.76 | 18.76 | 0.0 | 98.71 Neigh | 0.032327 | 0.032327 | 0.032327 | 0.0 | 0.17 Comm | 0.044071 | 0.044071 | 0.044071 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15011 | 0.15011 | 0.15011 | 0.0 | 0.79 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550952 ave 550952 max 550952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550952 Ave neighs/atom = 137.738 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.112284067869, Press = 0.703381796949081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1577000 -9100.4792 -9100.4792 -9253.2739 -9253.2739 295.59169 295.59169 95094.957 95094.957 -1509.9327 -1509.9327 1578000 -9100.939 -9100.939 -9255.4059 -9255.4059 298.82654 298.82654 94992.342 94992.342 2515.8766 2515.8766 Loop time of 18.3122 on 1 procs for 1000 steps with 4000 atoms Performance: 4.718 ns/day, 5.087 hours/ns, 54.608 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.083 | 18.083 | 18.083 | 0.0 | 98.75 Neigh | 0.018742 | 0.018742 | 0.018742 | 0.0 | 0.10 Comm | 0.043078 | 0.043078 | 0.043078 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14835 | 0.14835 | 0.14835 | 0.0 | 0.81 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551244 ave 551244 max 551244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551244 Ave neighs/atom = 137.811 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.112069346134, Press = 0.707474053617619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1578000 -9100.939 -9100.939 -9255.4059 -9255.4059 298.82654 298.82654 94992.342 94992.342 2515.8766 2515.8766 1579000 -9104.1845 -9104.1845 -9256.2894 -9256.2894 294.25718 294.25718 95077.072 95077.072 -2141.527 -2141.527 Loop time of 18.4174 on 1 procs for 1000 steps with 4000 atoms Performance: 4.691 ns/day, 5.116 hours/ns, 54.296 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.207 | 18.207 | 18.207 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043227 | 0.043227 | 0.043227 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14852 | 0.14852 | 0.14852 | 0.0 | 0.81 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551420 ave 551420 max 551420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551420 Ave neighs/atom = 137.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111680517485, Press = 0.690101716886275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1579000 -9104.1845 -9104.1845 -9256.2894 -9256.2894 294.25718 294.25718 95077.072 95077.072 -2141.527 -2141.527 1580000 -9105.8807 -9105.8807 -9257.5921 -9257.5921 293.49594 293.49594 95100.855 95100.855 -1156.8652 -1156.8652 Loop time of 18.8589 on 1 procs for 1000 steps with 4000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.025 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.645 | 18.645 | 18.645 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043903 | 0.043903 | 0.043903 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.80 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551126 ave 551126 max 551126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551126 Ave neighs/atom = 137.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111816032283, Press = 0.688730442777854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1580000 -9105.8807 -9105.8807 -9257.5921 -9257.5921 293.49594 293.49594 95100.855 95100.855 -1156.8652 -1156.8652 1581000 -9102.284 -9102.284 -9252.9387 -9252.9387 291.4516 291.4516 94996.133 94996.133 -466.66744 -466.66744 Loop time of 18.9112 on 1 procs for 1000 steps with 4000 atoms Performance: 4.569 ns/day, 5.253 hours/ns, 52.879 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.697 | 18.697 | 18.697 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043862 | 0.043862 | 0.043862 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15099 | 0.15099 | 0.15099 | 0.0 | 0.80 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550980 ave 550980 max 550980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550980 Ave neighs/atom = 137.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110819007649, Press = 0.703266097190442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1581000 -9102.284 -9102.284 -9252.9387 -9252.9387 291.4516 291.4516 94996.133 94996.133 -466.66744 -466.66744 1582000 -9104.565 -9104.565 -9253.1171 -9253.1171 287.38406 287.38406 95054.01 95054.01 4.0905871 4.0905871 Loop time of 18.6485 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.436 | 18.436 | 18.436 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043211 | 0.043211 | 0.043211 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15025 | 0.15025 | 0.15025 | 0.0 | 0.81 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551552 ave 551552 max 551552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551552 Ave neighs/atom = 137.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111030675673, Press = 0.701697205227045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1582000 -9104.565 -9104.565 -9253.1171 -9253.1171 287.38406 287.38406 95054.01 95054.01 4.0905871 4.0905871 1583000 -9100.2831 -9100.2831 -9254.6296 -9254.6296 298.59388 298.59388 95045.535 95045.535 510.98288 510.98288 Loop time of 18.9554 on 1 procs for 1000 steps with 4000 atoms Performance: 4.558 ns/day, 5.265 hours/ns, 52.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.742 | 18.742 | 18.742 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043645 | 0.043645 | 0.043645 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.79 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551308 ave 551308 max 551308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551308 Ave neighs/atom = 137.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.112235349973, Press = 0.718241376482058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1583000 -9100.2831 -9100.2831 -9254.6296 -9254.6296 298.59388 298.59388 95045.535 95045.535 510.98288 510.98288 1584000 -9104.1163 -9104.1163 -9254.2354 -9254.2354 290.41567 290.41567 95133.97 95133.97 -647.43697 -647.43697 Loop time of 18.9037 on 1 procs for 1000 steps with 4000 atoms Performance: 4.571 ns/day, 5.251 hours/ns, 52.900 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.69 | 18.69 | 18.69 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04405 | 0.04405 | 0.04405 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.80 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551488 ave 551488 max 551488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551488 Ave neighs/atom = 137.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111587376222, Press = 0.68862142110476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1584000 -9104.1163 -9104.1163 -9254.2354 -9254.2354 290.41567 290.41567 95133.97 95133.97 -647.43697 -647.43697 1585000 -9100.5448 -9100.5448 -9253.9497 -9253.9497 296.77222 296.77222 95133.663 95133.663 -3192.0589 -3192.0589 Loop time of 19.5351 on 1 procs for 1000 steps with 4000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.3 | 19.3 | 19.3 | 0.0 | 98.80 Neigh | 0.018664 | 0.018664 | 0.018664 | 0.0 | 0.10 Comm | 0.044554 | 0.044554 | 0.044554 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15282 | 0.15282 | 0.15282 | 0.0 | 0.78 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551134 ave 551134 max 551134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551134 Ave neighs/atom = 137.784 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111187483597, Press = 0.692704592289732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1585000 -9100.5448 -9100.5448 -9253.9497 -9253.9497 296.77222 296.77222 95133.663 95133.663 -3192.0589 -3192.0589 1586000 -9104.2297 -9104.2297 -9254.9863 -9254.9863 291.64879 291.64879 95071.07 95071.07 4973.3711 4973.3711 Loop time of 18.2255 on 1 procs for 1000 steps with 4000 atoms Performance: 4.741 ns/day, 5.063 hours/ns, 54.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.016 | 18.016 | 18.016 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043378 | 0.043378 | 0.043378 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14759 | 0.14759 | 0.14759 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550586 ave 550586 max 550586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550586 Ave neighs/atom = 137.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11168256158, Press = 0.708845408511395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1586000 -9104.2297 -9104.2297 -9254.9863 -9254.9863 291.64879 291.64879 95071.07 95071.07 4973.3711 4973.3711 1587000 -9104.9382 -9104.9382 -9259.2543 -9259.2543 298.53511 298.53511 95076.516 95076.516 -636.36178 -636.36178 Loop time of 18.9083 on 1 procs for 1000 steps with 4000 atoms Performance: 4.569 ns/day, 5.252 hours/ns, 52.887 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.681 | 18.681 | 18.681 | 0.0 | 98.80 Neigh | 0.013098 | 0.013098 | 0.013098 | 0.0 | 0.07 Comm | 0.0443 | 0.0443 | 0.0443 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15045 | 0.15045 | 0.15045 | 0.0 | 0.80 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551288 ave 551288 max 551288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551288 Ave neighs/atom = 137.822 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.112897035104, Press = 0.690099770209927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1587000 -9104.9382 -9104.9382 -9259.2543 -9259.2543 298.53511 298.53511 95076.516 95076.516 -636.36178 -636.36178 1588000 -9105.1884 -9105.1884 -9256.6546 -9256.6546 293.0216 293.0216 95167.628 95167.628 -2697.8601 -2697.8601 Loop time of 18.6022 on 1 procs for 1000 steps with 4000 atoms Performance: 4.645 ns/day, 5.167 hours/ns, 53.757 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.391 | 18.391 | 18.391 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043199 | 0.043199 | 0.043199 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14951 | 0.14951 | 0.14951 | 0.0 | 0.80 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551242 ave 551242 max 551242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551242 Ave neighs/atom = 137.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.112504850521, Press = 0.700026573362437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1588000 -9105.1884 -9105.1884 -9256.6546 -9256.6546 293.0216 293.0216 95167.628 95167.628 -2697.8601 -2697.8601 1589000 -9107.0435 -9107.0435 -9254.3793 -9254.3793 285.03105 285.03105 95050.743 95050.743 819.75731 819.75731 Loop time of 18.4205 on 1 procs for 1000 steps with 4000 atoms Performance: 4.690 ns/day, 5.117 hours/ns, 54.287 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.209 | 18.209 | 18.209 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043438 | 0.043438 | 0.043438 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550418 ave 550418 max 550418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550418 Ave neighs/atom = 137.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.112419013764, Press = 0.684516455935764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1589000 -9107.0435 -9107.0435 -9254.3793 -9254.3793 285.03105 285.03105 95050.743 95050.743 819.75731 819.75731 1590000 -9098.4672 -9098.4672 -9253.4662 -9253.4662 299.8561 299.8561 95090.116 95090.116 1160.1786 1160.1786 Loop time of 18.9516 on 1 procs for 1000 steps with 4000 atoms Performance: 4.559 ns/day, 5.264 hours/ns, 52.766 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.738 | 18.738 | 18.738 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043823 | 0.043823 | 0.043823 | 0.0 | 0.23 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.1506 | 0.1506 | 0.1506 | 0.0 | 0.79 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551360 ave 551360 max 551360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551360 Ave neighs/atom = 137.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11327818821, Press = 0.69349870410352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1590000 -9098.4672 -9098.4672 -9253.4662 -9253.4662 299.8561 299.8561 95090.116 95090.116 1160.1786 1160.1786 1591000 -9105.2957 -9105.2957 -9258.7317 -9258.7317 296.8324 296.8324 95078.37 95078.37 144.24302 144.24302 Loop time of 20.1532 on 1 procs for 1000 steps with 4000 atoms Performance: 4.287 ns/day, 5.598 hours/ns, 49.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.933 | 19.933 | 19.933 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045069 | 0.045069 | 0.045069 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15555 | 0.15555 | 0.15555 | 0.0 | 0.77 Other | | 0.01954 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551146 ave 551146 max 551146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551146 Ave neighs/atom = 137.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.113732051433, Press = 0.698459642633941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1591000 -9105.2957 -9105.2957 -9258.7317 -9258.7317 296.8324 296.8324 95078.37 95078.37 144.24302 144.24302 1592000 -9103.0927 -9103.0927 -9254.8705 -9254.8705 293.62447 293.62447 95047.93 95047.93 -529.05114 -529.05114 Loop time of 18.0542 on 1 procs for 1000 steps with 4000 atoms Performance: 4.786 ns/day, 5.015 hours/ns, 55.389 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.846 | 17.846 | 17.846 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042797 | 0.042797 | 0.042797 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14714 | 0.14714 | 0.14714 | 0.0 | 0.82 Other | | 0.01836 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551118 ave 551118 max 551118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551118 Ave neighs/atom = 137.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.114925525464, Press = 0.675357282069044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1592000 -9103.0927 -9103.0927 -9254.8705 -9254.8705 293.62447 293.62447 95047.93 95047.93 -529.05114 -529.05114 1593000 -9107.5939 -9107.5939 -9256.7097 -9256.7097 288.47447 288.47447 95061.055 95061.055 -95.900339 -95.900339 Loop time of 18.5085 on 1 procs for 1000 steps with 4000 atoms Performance: 4.668 ns/day, 5.141 hours/ns, 54.029 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.297 | 18.297 | 18.297 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043688 | 0.043688 | 0.043688 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14881 | 0.14881 | 0.14881 | 0.0 | 0.80 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551168 ave 551168 max 551168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551168 Ave neighs/atom = 137.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.115383342937, Press = 0.675228294507511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1593000 -9107.5939 -9107.5939 -9256.7097 -9256.7097 288.47447 288.47447 95061.055 95061.055 -95.900339 -95.900339 1594000 -9104.4414 -9104.4414 -9258.1048 -9258.1048 297.27235 297.27235 95081.106 95081.106 583.73957 583.73957 Loop time of 18.7945 on 1 procs for 1000 steps with 4000 atoms Performance: 4.597 ns/day, 5.221 hours/ns, 53.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.581 | 18.581 | 18.581 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043699 | 0.043699 | 0.043699 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15069 | 0.15069 | 0.15069 | 0.0 | 0.80 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550962 ave 550962 max 550962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550962 Ave neighs/atom = 137.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.115548338361, Press = 0.692977148350722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1594000 -9104.4414 -9104.4414 -9258.1048 -9258.1048 297.27235 297.27235 95081.106 95081.106 583.73957 583.73957 1595000 -9105.2196 -9105.2196 -9256.988 -9256.988 293.60623 293.60623 95200.459 95200.459 -627.91905 -627.91905 Loop time of 19.24 on 1 procs for 1000 steps with 4000 atoms Performance: 4.491 ns/day, 5.344 hours/ns, 51.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.024 | 19.024 | 19.024 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044236 | 0.044236 | 0.044236 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15246 | 0.15246 | 0.15246 | 0.0 | 0.79 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551062 ave 551062 max 551062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551062 Ave neighs/atom = 137.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.115113276823, Press = 0.687788272174279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1595000 -9105.2196 -9105.2196 -9256.988 -9256.988 293.60623 293.60623 95200.459 95200.459 -627.91905 -627.91905 1596000 -9102.992 -9102.992 -9254.6663 -9254.6663 293.42424 293.42424 95075.623 95075.623 2412.0215 2412.0215 Loop time of 17.8639 on 1 procs for 1000 steps with 4000 atoms Performance: 4.837 ns/day, 4.962 hours/ns, 55.979 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.655 | 17.655 | 17.655 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042859 | 0.042859 | 0.042859 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.147 | 0.147 | 0.147 | 0.0 | 0.82 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550344 ave 550344 max 550344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550344 Ave neighs/atom = 137.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.115682472535, Press = 0.701880518341027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1596000 -9102.992 -9102.992 -9254.6663 -9254.6663 293.42424 293.42424 95075.623 95075.623 2412.0215 2412.0215 1597000 -9100.4999 -9100.4999 -9254.7158 -9254.7158 298.34114 298.34114 95135.74 95135.74 1747.6631 1747.6631 Loop time of 19.0612 on 1 procs for 1000 steps with 4000 atoms Performance: 4.533 ns/day, 5.295 hours/ns, 52.463 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.847 | 18.847 | 18.847 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044252 | 0.044252 | 0.044252 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15069 | 0.15069 | 0.15069 | 0.0 | 0.79 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551046 ave 551046 max 551046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551046 Ave neighs/atom = 137.762 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.115958144225, Press = 0.668437731655231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1597000 -9100.4999 -9100.4999 -9254.7158 -9254.7158 298.34114 298.34114 95135.74 95135.74 1747.6631 1747.6631 1598000 -9107.7942 -9107.7942 -9256.3355 -9256.3355 287.36323 287.36323 95085.253 95085.253 499.61481 499.61481 Loop time of 18.9019 on 1 procs for 1000 steps with 4000 atoms Performance: 4.571 ns/day, 5.251 hours/ns, 52.905 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.689 | 18.689 | 18.689 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043879 | 0.043879 | 0.043879 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15026 | 0.15026 | 0.15026 | 0.0 | 0.79 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550824 ave 550824 max 550824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550824 Ave neighs/atom = 137.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11635659938, Press = 0.676271519401152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1598000 -9107.7942 -9107.7942 -9256.3355 -9256.3355 287.36323 287.36323 95085.253 95085.253 499.61481 499.61481 1599000 -9101.318 -9101.318 -9255.5036 -9255.5036 298.28264 298.28264 95107.019 95107.019 -2088.4353 -2088.4353 Loop time of 18.9189 on 1 procs for 1000 steps with 4000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.705 | 18.705 | 18.705 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044024 | 0.044024 | 0.044024 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15095 | 0.15095 | 0.15095 | 0.0 | 0.80 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551078 ave 551078 max 551078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551078 Ave neighs/atom = 137.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.116514834092, Press = 0.682163569580702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1599000 -9101.318 -9101.318 -9255.5036 -9255.5036 298.28264 298.28264 95107.019 95107.019 -2088.4353 -2088.4353 1600000 -9106.5538 -9106.5538 -9257.9148 -9257.9148 292.81803 292.81803 95087.545 95087.545 -155.12072 -155.12072 Loop time of 17.9075 on 1 procs for 1000 steps with 4000 atoms Performance: 4.825 ns/day, 4.974 hours/ns, 55.842 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.7 | 17.7 | 17.7 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042635 | 0.042635 | 0.042635 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1465 | 0.1465 | 0.1465 | 0.0 | 0.82 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550872 ave 550872 max 550872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550872 Ave neighs/atom = 137.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.117254760169, Press = 0.688464163096004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1600000 -9106.5538 -9106.5538 -9257.9148 -9257.9148 292.81803 292.81803 95087.545 95087.545 -155.12072 -155.12072 1601000 -9100.0904 -9100.0904 -9252.6168 -9252.6168 295.07259 295.07259 95165.35 95165.35 571.34636 571.34636 Loop time of 19.5151 on 1 procs for 1000 steps with 4000 atoms Performance: 4.427 ns/day, 5.421 hours/ns, 51.242 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.298 | 19.298 | 19.298 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044485 | 0.044485 | 0.044485 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15295 | 0.15295 | 0.15295 | 0.0 | 0.78 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551098 ave 551098 max 551098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551098 Ave neighs/atom = 137.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.117637342972, Press = 0.690154314062794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1601000 -9100.0904 -9100.0904 -9252.6168 -9252.6168 295.07259 295.07259 95165.35 95165.35 571.34636 571.34636 1602000 -9106.4821 -9106.4821 -9256.7846 -9256.7846 290.77026 290.77026 95258.889 95258.889 -3457.5085 -3457.5085 Loop time of 18.1416 on 1 procs for 1000 steps with 4000 atoms Performance: 4.763 ns/day, 5.039 hours/ns, 55.122 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.914 | 17.914 | 17.914 | 0.0 | 98.74 Neigh | 0.018624 | 0.018624 | 0.018624 | 0.0 | 0.10 Comm | 0.043135 | 0.043135 | 0.043135 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14752 | 0.14752 | 0.14752 | 0.0 | 0.81 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550828 ave 550828 max 550828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550828 Ave neighs/atom = 137.707 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.118534977299, Press = 0.681099022527011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1602000 -9106.4821 -9106.4821 -9256.7846 -9256.7846 290.77026 290.77026 95258.889 95258.889 -3457.5085 -3457.5085 1603000 -9099.6694 -9099.6694 -9253.9867 -9253.9867 298.53731 298.53731 95128.503 95128.503 1511.5102 1511.5102 Loop time of 18.5819 on 1 procs for 1000 steps with 4000 atoms Performance: 4.650 ns/day, 5.162 hours/ns, 53.816 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.37 | 18.37 | 18.37 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043301 | 0.043301 | 0.043301 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.81 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550054 ave 550054 max 550054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550054 Ave neighs/atom = 137.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11892030761, Press = 0.699576276301999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1603000 -9099.6694 -9099.6694 -9253.9867 -9253.9867 298.53731 298.53731 95128.503 95128.503 1511.5102 1511.5102 1604000 -9107.4431 -9107.4431 -9258.5911 -9258.5911 292.40616 292.40616 95127.434 95127.434 -3887.2783 -3887.2783 Loop time of 18.8331 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.098 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.62 | 18.62 | 18.62 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043497 | 0.043497 | 0.043497 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15053 | 0.15053 | 0.15053 | 0.0 | 0.80 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550898 ave 550898 max 550898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550898 Ave neighs/atom = 137.725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.119673778087, Press = 0.687785474484491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1604000 -9107.4431 -9107.4431 -9258.5911 -9258.5911 292.40616 292.40616 95127.434 95127.434 -3887.2783 -3887.2783 1605000 -9102.1496 -9102.1496 -9253.6024 -9253.6024 292.99564 292.99564 95150.571 95150.571 280.44425 280.44425 Loop time of 18.8434 on 1 procs for 1000 steps with 4000 atoms Performance: 4.585 ns/day, 5.234 hours/ns, 53.069 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.631 | 18.631 | 18.631 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043388 | 0.043388 | 0.043388 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15002 | 0.15002 | 0.15002 | 0.0 | 0.80 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550742 ave 550742 max 550742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550742 Ave neighs/atom = 137.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12051750714, Press = 0.683295186224905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1605000 -9102.1496 -9102.1496 -9253.6024 -9253.6024 292.99564 292.99564 95150.571 95150.571 280.44425 280.44425 1606000 -9107.6827 -9107.6827 -9258.3779 -9258.3779 291.53022 291.53022 95106.035 95106.035 3191.69 3191.69 Loop time of 18.2547 on 1 procs for 1000 steps with 4000 atoms Performance: 4.733 ns/day, 5.071 hours/ns, 54.780 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.045 | 18.045 | 18.045 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042953 | 0.042953 | 0.042953 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14837 | 0.14837 | 0.14837 | 0.0 | 0.81 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550454 ave 550454 max 550454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550454 Ave neighs/atom = 137.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121492601847, Press = 0.681131635600043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1606000 -9107.6827 -9107.6827 -9258.3779 -9258.3779 291.53022 291.53022 95106.035 95106.035 3191.69 3191.69 1607000 -9101.1574 -9101.1574 -9253.0171 -9253.0171 293.78281 293.78281 95148.946 95148.946 333.3502 333.3502 Loop time of 18.8699 on 1 procs for 1000 steps with 4000 atoms Performance: 4.579 ns/day, 5.242 hours/ns, 52.994 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.657 | 18.657 | 18.657 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043846 | 0.043846 | 0.043846 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.80 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550890 ave 550890 max 550890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550890 Ave neighs/atom = 137.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121623886737, Press = 0.687806875912547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1607000 -9101.1574 -9101.1574 -9253.0171 -9253.0171 293.78281 293.78281 95148.946 95148.946 333.3502 333.3502 1608000 -9106.8263 -9106.8263 -9259.0536 -9259.0536 294.49403 294.49403 95139.294 95139.294 62.61614 62.61614 Loop time of 18.619 on 1 procs for 1000 steps with 4000 atoms Performance: 4.640 ns/day, 5.172 hours/ns, 53.709 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.408 | 18.408 | 18.408 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043385 | 0.043385 | 0.043385 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14919 | 0.14919 | 0.14919 | 0.0 | 0.80 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550520 ave 550520 max 550520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550520 Ave neighs/atom = 137.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122100668291, Press = 0.652840505464133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1608000 -9106.8263 -9106.8263 -9259.0536 -9259.0536 294.49403 294.49403 95139.294 95139.294 62.61614 62.61614 1609000 -9106.1071 -9106.1071 -9257.2807 -9257.2807 292.45561 292.45561 95144.643 95144.643 -1061.2908 -1061.2908 Loop time of 19.2068 on 1 procs for 1000 steps with 4000 atoms Performance: 4.498 ns/day, 5.335 hours/ns, 52.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.973 | 18.973 | 18.973 | 0.0 | 98.78 Neigh | 0.018955 | 0.018955 | 0.018955 | 0.0 | 0.10 Comm | 0.044221 | 0.044221 | 0.044221 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15131 | 0.15131 | 0.15131 | 0.0 | 0.79 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551312 ave 551312 max 551312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551312 Ave neighs/atom = 137.828 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122787904734, Press = 0.670452285150111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1609000 -9106.1071 -9106.1071 -9257.2807 -9257.2807 292.45561 292.45561 95144.643 95144.643 -1061.2908 -1061.2908 1610000 -9103.5666 -9103.5666 -9255.6608 -9255.6608 294.23654 294.23654 95148.217 95148.217 640.86914 640.86914 Loop time of 17.8736 on 1 procs for 1000 steps with 4000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.948 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.646 | 17.646 | 17.646 | 0.0 | 98.73 Neigh | 0.01771 | 0.01771 | 0.01771 | 0.0 | 0.10 Comm | 0.043024 | 0.043024 | 0.043024 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14823 | 0.14823 | 0.14823 | 0.0 | 0.83 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550794 ave 550794 max 550794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550794 Ave neighs/atom = 137.698 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123451703463, Press = 0.689139846203283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1610000 -9103.5666 -9103.5666 -9255.6608 -9255.6608 294.23654 294.23654 95148.217 95148.217 640.86914 640.86914 1611000 -9102.9227 -9102.9227 -9256.899 -9256.899 297.87765 297.87765 95173.192 95173.192 -1423.8303 -1423.8303 Loop time of 18.4184 on 1 procs for 1000 steps with 4000 atoms Performance: 4.691 ns/day, 5.116 hours/ns, 54.294 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.194 | 18.194 | 18.194 | 0.0 | 98.78 Neigh | 0.01326 | 0.01326 | 0.01326 | 0.0 | 0.07 Comm | 0.043699 | 0.043699 | 0.043699 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550284 ave 550284 max 550284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550284 Ave neighs/atom = 137.571 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123554936882, Press = 0.656066842265844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1611000 -9102.9227 -9102.9227 -9256.899 -9256.899 297.87765 297.87765 95173.192 95173.192 -1423.8303 -1423.8303 1612000 -9109.6529 -9109.6529 -9260.0326 -9260.0326 290.91969 290.91969 95238.246 95238.246 -1393.2424 -1393.2424 Loop time of 19.517 on 1 procs for 1000 steps with 4000 atoms Performance: 4.427 ns/day, 5.421 hours/ns, 51.238 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.3 | 19.3 | 19.3 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044397 | 0.044397 | 0.044397 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15319 | 0.15319 | 0.15319 | 0.0 | 0.78 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550364 ave 550364 max 550364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550364 Ave neighs/atom = 137.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123389145765, Press = 0.695046447315842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1612000 -9109.6529 -9109.6529 -9260.0326 -9260.0326 290.91969 290.91969 95238.246 95238.246 -1393.2424 -1393.2424 1613000 -9104.0589 -9104.0589 -9256.2102 -9256.2102 294.34694 294.34694 95169.314 95169.314 -569.67433 -569.67433 Loop time of 19.0385 on 1 procs for 1000 steps with 4000 atoms Performance: 4.538 ns/day, 5.288 hours/ns, 52.525 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.824 | 18.824 | 18.824 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043723 | 0.043723 | 0.043723 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.80 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550034 ave 550034 max 550034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550034 Ave neighs/atom = 137.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122583751072, Press = 0.682551823545597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1613000 -9104.0589 -9104.0589 -9256.2102 -9256.2102 294.34694 294.34694 95169.314 95169.314 -569.67433 -569.67433 1614000 -9109.0953 -9109.0953 -9257.6055 -9257.6055 287.30303 287.30303 95100 95100 -1046.4763 -1046.4763 Loop time of 18.86 on 1 procs for 1000 steps with 4000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.022 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.646 | 18.646 | 18.646 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04392 | 0.04392 | 0.04392 | 0.0 | 0.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.15084 | 0.15084 | 0.15084 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550462 ave 550462 max 550462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550462 Ave neighs/atom = 137.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121444955019, Press = 0.688849192375362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1614000 -9109.0953 -9109.0953 -9257.6055 -9257.6055 287.30303 287.30303 95100 95100 -1046.4763 -1046.4763 1615000 -9107.9605 -9107.9605 -9257.5734 -9257.5734 289.4363 289.4363 95079.714 95079.714 472.29412 472.29412 Loop time of 18.1655 on 1 procs for 1000 steps with 4000 atoms Performance: 4.756 ns/day, 5.046 hours/ns, 55.049 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.955 | 17.955 | 17.955 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042845 | 0.042845 | 0.042845 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14824 | 0.14824 | 0.14824 | 0.0 | 0.82 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550988 ave 550988 max 550988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550988 Ave neighs/atom = 137.747 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121469213936, Press = 0.66708296122584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1615000 -9107.9605 -9107.9605 -9257.5734 -9257.5734 289.4363 289.4363 95079.714 95079.714 472.29412 472.29412 1616000 -9105.6343 -9105.6343 -9256.3253 -9256.3253 291.52188 291.52188 95168.239 95168.239 -318.80803 -318.80803 Loop time of 18.0747 on 1 procs for 1000 steps with 4000 atoms Performance: 4.780 ns/day, 5.021 hours/ns, 55.326 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.866 | 17.866 | 17.866 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043056 | 0.043056 | 0.043056 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14716 | 0.14716 | 0.14716 | 0.0 | 0.81 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551142 ave 551142 max 551142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551142 Ave neighs/atom = 137.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12191416614, Press = 0.684578394616699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1616000 -9105.6343 -9105.6343 -9256.3253 -9256.3253 291.52188 291.52188 95168.239 95168.239 -318.80803 -318.80803 1617000 -9110.0827 -9110.0827 -9259.401 -9259.401 288.86639 288.86639 95199.57 95199.57 -1094.1441 -1094.1441 Loop time of 18.979 on 1 procs for 1000 steps with 4000 atoms Performance: 4.552 ns/day, 5.272 hours/ns, 52.690 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.765 | 18.765 | 18.765 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043938 | 0.043938 | 0.043938 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15071 | 0.15071 | 0.15071 | 0.0 | 0.79 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550456 ave 550456 max 550456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550456 Ave neighs/atom = 137.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122216997715, Press = 0.668992829544376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1617000 -9110.0827 -9110.0827 -9259.401 -9259.401 288.86639 288.86639 95199.57 95199.57 -1094.1441 -1094.1441 1618000 -9103.4198 -9103.4198 -9254.922 -9254.922 293.09133 293.09133 95156.208 95156.208 -1457.6567 -1457.6567 Loop time of 18.564 on 1 procs for 1000 steps with 4000 atoms Performance: 4.654 ns/day, 5.157 hours/ns, 53.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.352 | 18.352 | 18.352 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043214 | 0.043214 | 0.043214 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.81 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550176 ave 550176 max 550176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550176 Ave neighs/atom = 137.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121570128988, Press = 0.697590604298826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1618000 -9103.4198 -9103.4198 -9254.922 -9254.922 293.09133 293.09133 95156.208 95156.208 -1457.6567 -1457.6567 1619000 -9102.8819 -9102.8819 -9257.0907 -9257.0907 298.32738 298.32738 95069.927 95069.927 1399.9362 1399.9362 Loop time of 18.3626 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.459 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.152 | 18.152 | 18.152 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043347 | 0.043347 | 0.043347 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14839 | 0.14839 | 0.14839 | 0.0 | 0.81 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550722 ave 550722 max 550722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550722 Ave neighs/atom = 137.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122998089871, Press = 0.661505067638715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1619000 -9102.8819 -9102.8819 -9257.0907 -9257.0907 298.32738 298.32738 95069.927 95069.927 1399.9362 1399.9362 1620000 -9105.8963 -9105.8963 -9255.3413 -9255.3413 289.11155 289.11155 95048.443 95048.443 -1406.2015 -1406.2015 Loop time of 18.9927 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.652 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.779 | 18.779 | 18.779 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04386 | 0.04386 | 0.04386 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15037 | 0.15037 | 0.15037 | 0.0 | 0.79 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551160 ave 551160 max 551160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551160 Ave neighs/atom = 137.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12303363899, Press = 0.675378057480306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1620000 -9105.8963 -9105.8963 -9255.3413 -9255.3413 289.11155 289.11155 95048.443 95048.443 -1406.2015 -1406.2015 1621000 -9100.9479 -9100.9479 -9252.2661 -9252.2661 292.73517 292.73517 95154.597 95154.597 -2678.8474 -2678.8474 Loop time of 19.6951 on 1 procs for 1000 steps with 4000 atoms Performance: 4.387 ns/day, 5.471 hours/ns, 50.774 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.477 | 19.477 | 19.477 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044552 | 0.044552 | 0.044552 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15412 | 0.15412 | 0.15412 | 0.0 | 0.78 Other | | 0.01953 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551338 ave 551338 max 551338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551338 Ave neighs/atom = 137.834 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124036989012, Press = 0.66461612436477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1621000 -9100.9479 -9100.9479 -9252.2661 -9252.2661 292.73517 292.73517 95154.597 95154.597 -2678.8474 -2678.8474 1622000 -9103.8687 -9103.8687 -9255.2985 -9255.2985 292.95132 292.95132 95157.422 95157.422 -112.26112 -112.26112 Loop time of 18.2144 on 1 procs for 1000 steps with 4000 atoms Performance: 4.743 ns/day, 5.060 hours/ns, 54.902 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.005 | 18.005 | 18.005 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043088 | 0.043088 | 0.043088 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14755 | 0.14755 | 0.14755 | 0.0 | 0.81 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550458 ave 550458 max 550458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550458 Ave neighs/atom = 137.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124166881528, Press = 0.676537421990632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1622000 -9103.8687 -9103.8687 -9255.2985 -9255.2985 292.95132 292.95132 95157.422 95157.422 -112.26112 -112.26112 1623000 -9104.4881 -9104.4881 -9257.9212 -9257.9212 296.82666 296.82666 95221.86 95221.86 2242.3266 2242.3266 Loop time of 18.784 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.218 hours/ns, 53.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.571 | 18.571 | 18.571 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043553 | 0.043553 | 0.043553 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15014 | 0.15014 | 0.15014 | 0.0 | 0.80 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550480 ave 550480 max 550480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550480 Ave neighs/atom = 137.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123659327706, Press = 0.683770552062898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1623000 -9104.4881 -9104.4881 -9257.9212 -9257.9212 296.82666 296.82666 95221.86 95221.86 2242.3266 2242.3266 1624000 -9107.8211 -9107.8211 -9258.592 -9258.592 291.67657 291.67657 95152.825 95152.825 -454.53707 -454.53707 Loop time of 19.5752 on 1 procs for 1000 steps with 4000 atoms Performance: 4.414 ns/day, 5.438 hours/ns, 51.085 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.357 | 19.357 | 19.357 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044542 | 0.044542 | 0.044542 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15434 | 0.15434 | 0.15434 | 0.0 | 0.79 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550318 ave 550318 max 550318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550318 Ave neighs/atom = 137.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123578520985, Press = 0.686647215034404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1624000 -9107.8211 -9107.8211 -9258.592 -9258.592 291.67657 291.67657 95152.825 95152.825 -454.53707 -454.53707 1625000 -9103.7554 -9103.7554 -9255.7929 -9255.7929 294.12681 294.12681 95185.221 95185.221 1766.8046 1766.8046 Loop time of 19.3036 on 1 procs for 1000 steps with 4000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.804 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.087 | 19.087 | 19.087 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044806 | 0.044806 | 0.044806 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15204 | 0.15204 | 0.15204 | 0.0 | 0.79 Other | | 0.01971 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550588 ave 550588 max 550588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550588 Ave neighs/atom = 137.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124666510869, Press = 0.678263388995972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1625000 -9103.7554 -9103.7554 -9255.7929 -9255.7929 294.12681 294.12681 95185.221 95185.221 1766.8046 1766.8046 1626000 -9104.6794 -9104.6794 -9256.4946 -9256.4946 293.6968 293.6968 95258.232 95258.232 -1809.4641 -1809.4641 Loop time of 18.2564 on 1 procs for 1000 steps with 4000 atoms Performance: 4.733 ns/day, 5.071 hours/ns, 54.775 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.046 | 18.046 | 18.046 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042924 | 0.042924 | 0.042924 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1488 | 0.1488 | 0.1488 | 0.0 | 0.82 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550524 ave 550524 max 550524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550524 Ave neighs/atom = 137.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.125159161705, Press = 0.657443762336266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1626000 -9104.6794 -9104.6794 -9256.4946 -9256.4946 293.6968 293.6968 95258.232 95258.232 -1809.4641 -1809.4641 1627000 -9106.3781 -9106.3781 -9258.0393 -9258.0393 293.39897 293.39897 95263.152 95263.152 -384.77276 -384.77276 Loop time of 18.2281 on 1 procs for 1000 steps with 4000 atoms Performance: 4.740 ns/day, 5.063 hours/ns, 54.860 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.017 | 18.017 | 18.017 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042911 | 0.042911 | 0.042911 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14978 | 0.14978 | 0.14978 | 0.0 | 0.82 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550042 ave 550042 max 550042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550042 Ave neighs/atom = 137.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126105456952, Press = 0.682859874170747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1627000 -9106.3781 -9106.3781 -9258.0393 -9258.0393 293.39897 293.39897 95263.152 95263.152 -384.77276 -384.77276 1628000 -9103.3683 -9103.3683 -9254.9057 -9254.9057 293.15944 293.15944 95137.872 95137.872 3781.6114 3781.6114 Loop time of 18.9254 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.257 hours/ns, 52.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.712 | 18.712 | 18.712 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043684 | 0.043684 | 0.043684 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15098 | 0.15098 | 0.15098 | 0.0 | 0.80 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549908 ave 549908 max 549908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549908 Ave neighs/atom = 137.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126746037908, Press = 0.684196951296444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1628000 -9103.3683 -9103.3683 -9254.9057 -9254.9057 293.15944 293.15944 95137.872 95137.872 3781.6114 3781.6114 1629000 -9107.6759 -9107.6759 -9258.2194 -9258.2194 291.23655 291.23655 95217.241 95217.241 489.92127 489.92127 Loop time of 19.0999 on 1 procs for 1000 steps with 4000 atoms Performance: 4.524 ns/day, 5.306 hours/ns, 52.356 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.886 | 18.886 | 18.886 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04381 | 0.04381 | 0.04381 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15135 | 0.15135 | 0.15135 | 0.0 | 0.79 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550594 ave 550594 max 550594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550594 Ave neighs/atom = 137.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1269390512, Press = 0.673524998878193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1629000 -9107.6759 -9107.6759 -9258.2194 -9258.2194 291.23655 291.23655 95217.241 95217.241 489.92127 489.92127 1630000 -9104.4162 -9104.4162 -9254.5442 -9254.5442 290.4328 290.4328 95158.969 95158.969 -1299.5499 -1299.5499 Loop time of 18.2312 on 1 procs for 1000 steps with 4000 atoms Performance: 4.739 ns/day, 5.064 hours/ns, 54.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.021 | 18.021 | 18.021 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04339 | 0.04339 | 0.04339 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1482 | 0.1482 | 0.1482 | 0.0 | 0.81 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550242 ave 550242 max 550242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550242 Ave neighs/atom = 137.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127432608577, Press = 0.670563238345963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1630000 -9104.4162 -9104.4162 -9254.5442 -9254.5442 290.4328 290.4328 95158.969 95158.969 -1299.5499 -1299.5499 1631000 -9103.2696 -9103.2696 -9255.4442 -9255.4442 294.39216 294.39216 95178.298 95178.298 -968.91152 -968.91152 Loop time of 18.5347 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.149 hours/ns, 53.953 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.322 | 18.322 | 18.322 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04359 | 0.04359 | 0.04359 | 0.0 | 0.24 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.14968 | 0.14968 | 0.14968 | 0.0 | 0.81 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550626 ave 550626 max 550626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550626 Ave neighs/atom = 137.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127433878334, Press = 0.67412045416647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1631000 -9103.2696 -9103.2696 -9255.4442 -9255.4442 294.39216 294.39216 95178.298 95178.298 -968.91152 -968.91152 1632000 -9100.0867 -9100.0867 -9254.9621 -9254.9621 299.61708 299.61708 95232.563 95232.563 -1656.2559 -1656.2559 Loop time of 18.8638 on 1 procs for 1000 steps with 4000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.012 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.651 | 18.651 | 18.651 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043493 | 0.043493 | 0.043493 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550506 ave 550506 max 550506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550506 Ave neighs/atom = 137.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127608237758, Press = 0.672509791521527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1632000 -9100.0867 -9100.0867 -9254.9621 -9254.9621 299.61708 299.61708 95232.563 95232.563 -1656.2559 -1656.2559 1633000 -9106.8544 -9106.8544 -9256.2814 -9256.2814 289.07674 289.07674 95194.087 95194.087 -544.41438 -544.41438 Loop time of 17.5132 on 1 procs for 1000 steps with 4000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.100 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.307 | 17.307 | 17.307 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042109 | 0.042109 | 0.042109 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14588 | 0.14588 | 0.14588 | 0.0 | 0.83 Other | | 0.01803 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550202 ave 550202 max 550202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550202 Ave neighs/atom = 137.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128558843056, Press = 0.663595087100868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1633000 -9106.8544 -9106.8544 -9256.2814 -9256.2814 289.07674 289.07674 95194.087 95194.087 -544.41438 -544.41438 1634000 -9107.886 -9107.886 -9256.368 -9256.368 287.24846 287.24846 95183.327 95183.327 425.9326 425.9326 Loop time of 19.334 on 1 procs for 1000 steps with 4000 atoms Performance: 4.469 ns/day, 5.371 hours/ns, 51.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.118 | 19.118 | 19.118 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044227 | 0.044227 | 0.044227 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15265 | 0.15265 | 0.15265 | 0.0 | 0.79 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550488 ave 550488 max 550488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550488 Ave neighs/atom = 137.622 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12906779387, Press = 0.679102894068505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1634000 -9107.886 -9107.886 -9256.368 -9256.368 287.24846 287.24846 95183.327 95183.327 425.9326 425.9326 1635000 -9103.8525 -9103.8525 -9254.8021 -9254.8021 292.02211 292.02211 95108.164 95108.164 1843.4161 1843.4161 Loop time of 17.9815 on 1 procs for 1000 steps with 4000 atoms Performance: 4.805 ns/day, 4.995 hours/ns, 55.613 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.773 | 17.773 | 17.773 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042677 | 0.042677 | 0.042677 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14744 | 0.14744 | 0.14744 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550440 ave 550440 max 550440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550440 Ave neighs/atom = 137.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128024942492, Press = 0.665688131351002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1635000 -9103.8525 -9103.8525 -9254.8021 -9254.8021 292.02211 292.02211 95108.164 95108.164 1843.4161 1843.4161 1636000 -9105.4009 -9105.4009 -9255.1321 -9255.1321 289.66516 289.66516 95178.415 95178.415 304.10801 304.10801 Loop time of 19.4022 on 1 procs for 1000 steps with 4000 atoms Performance: 4.453 ns/day, 5.390 hours/ns, 51.541 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.184 | 19.184 | 19.184 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044376 | 0.044376 | 0.044376 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15459 | 0.15459 | 0.15459 | 0.0 | 0.80 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550902 ave 550902 max 550902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550902 Ave neighs/atom = 137.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127267041825, Press = 0.659281188459975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1636000 -9105.4009 -9105.4009 -9255.1321 -9255.1321 289.66516 289.66516 95178.415 95178.415 304.10801 304.10801 1637000 -9105.2394 -9105.2394 -9258.8695 -9258.8695 297.20775 297.20775 95164.339 95164.339 -507.3901 -507.3901 Loop time of 18.4331 on 1 procs for 1000 steps with 4000 atoms Performance: 4.687 ns/day, 5.120 hours/ns, 54.250 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.221 | 18.221 | 18.221 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043357 | 0.043357 | 0.043357 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14957 | 0.14957 | 0.14957 | 0.0 | 0.81 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550560 ave 550560 max 550560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550560 Ave neighs/atom = 137.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127520616468, Press = 0.661123883637283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1637000 -9105.2394 -9105.2394 -9258.8695 -9258.8695 297.20775 297.20775 95164.339 95164.339 -507.3901 -507.3901 1638000 -9101.6856 -9101.6856 -9255.0895 -9255.0895 296.77008 296.77008 95118.309 95118.309 -1074.6452 -1074.6452 Loop time of 18.7586 on 1 procs for 1000 steps with 4000 atoms Performance: 4.606 ns/day, 5.211 hours/ns, 53.309 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.526 | 18.526 | 18.526 | 0.0 | 98.76 Neigh | 0.019621 | 0.019621 | 0.019621 | 0.0 | 0.10 Comm | 0.043757 | 0.043757 | 0.043757 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.80 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550604 ave 550604 max 550604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550604 Ave neighs/atom = 137.651 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127366189938, Press = 0.646706689333789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1638000 -9101.6856 -9101.6856 -9255.0895 -9255.0895 296.77008 296.77008 95118.309 95118.309 -1074.6452 -1074.6452 1639000 -9106.6953 -9106.6953 -9256.8997 -9256.8997 290.58061 290.58061 95154.037 95154.037 2379.284 2379.284 Loop time of 19.3252 on 1 procs for 1000 steps with 4000 atoms Performance: 4.471 ns/day, 5.368 hours/ns, 51.746 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.11 | 19.11 | 19.11 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044384 | 0.044384 | 0.044384 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15184 | 0.15184 | 0.15184 | 0.0 | 0.79 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550826 ave 550826 max 550826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550826 Ave neighs/atom = 137.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127608867893, Press = 0.679130265236129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1639000 -9106.6953 -9106.6953 -9256.8997 -9256.8997 290.58061 290.58061 95154.037 95154.037 2379.284 2379.284 1640000 -9105.4172 -9105.4172 -9258.3127 -9258.3127 295.78676 295.78676 95125.527 95125.527 1203.1457 1203.1457 Loop time of 18.9944 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.647 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.78 | 18.78 | 18.78 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043876 | 0.043876 | 0.043876 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15139 | 0.15139 | 0.15139 | 0.0 | 0.80 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550742 ave 550742 max 550742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550742 Ave neighs/atom = 137.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128808735366, Press = 0.664762824760624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1640000 -9105.4172 -9105.4172 -9258.3127 -9258.3127 295.78676 295.78676 95125.527 95125.527 1203.1457 1203.1457 1641000 -9103.6414 -9103.6414 -9257.0532 -9257.0532 296.78558 296.78558 95118.162 95118.162 1044.886 1044.886 Loop time of 18.8062 on 1 procs for 1000 steps with 4000 atoms Performance: 4.594 ns/day, 5.224 hours/ns, 53.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.593 | 18.593 | 18.593 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043668 | 0.043668 | 0.043668 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15067 | 0.15067 | 0.15067 | 0.0 | 0.80 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550804 ave 550804 max 550804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550804 Ave neighs/atom = 137.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128905363189, Press = 0.663855296819693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1641000 -9103.6414 -9103.6414 -9257.0532 -9257.0532 296.78558 296.78558 95118.162 95118.162 1044.886 1044.886 1642000 -9106.2527 -9106.2527 -9258.561 -9258.561 294.65059 294.65059 95141.319 95141.319 -148.67116 -148.67116 Loop time of 18.7885 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.219 hours/ns, 53.224 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.56 | 18.56 | 18.56 | 0.0 | 98.78 Neigh | 0.013491 | 0.013491 | 0.013491 | 0.0 | 0.07 Comm | 0.045734 | 0.045734 | 0.045734 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15023 | 0.15023 | 0.15023 | 0.0 | 0.80 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550712 ave 550712 max 550712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550712 Ave neighs/atom = 137.678 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.129979381976, Press = 0.666118387451189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1642000 -9106.2527 -9106.2527 -9258.561 -9258.561 294.65059 294.65059 95141.319 95141.319 -148.67116 -148.67116 1643000 -9101.5284 -9101.5284 -9254.7732 -9254.7732 296.46253 296.46253 95157.294 95157.294 1701.7864 1701.7864 Loop time of 18.823 on 1 procs for 1000 steps with 4000 atoms Performance: 4.590 ns/day, 5.229 hours/ns, 53.127 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.609 | 18.609 | 18.609 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04408 | 0.04408 | 0.04408 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15046 | 0.15046 | 0.15046 | 0.0 | 0.80 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550878 ave 550878 max 550878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550878 Ave neighs/atom = 137.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130435296753, Press = 0.658636961732617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1643000 -9101.5284 -9101.5284 -9254.7732 -9254.7732 296.46253 296.46253 95157.294 95157.294 1701.7864 1701.7864 1644000 -9105.5722 -9105.5722 -9259.0669 -9259.0669 296.94591 296.94591 95111.939 95111.939 2530.231 2530.231 Loop time of 18.5924 on 1 procs for 1000 steps with 4000 atoms Performance: 4.647 ns/day, 5.165 hours/ns, 53.785 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.38 | 18.38 | 18.38 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043799 | 0.043799 | 0.043799 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.80 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550656 ave 550656 max 550656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550656 Ave neighs/atom = 137.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131272127913, Press = 0.65373937982715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1644000 -9105.5722 -9105.5722 -9259.0669 -9259.0669 296.94591 296.94591 95111.939 95111.939 2530.231 2530.231 1645000 -9104.3468 -9104.3468 -9256.4567 -9256.4567 294.26688 294.26688 95112.086 95112.086 114.41255 114.41255 Loop time of 19.14 on 1 procs for 1000 steps with 4000 atoms Performance: 4.514 ns/day, 5.317 hours/ns, 52.247 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.925 | 18.925 | 18.925 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044467 | 0.044467 | 0.044467 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.79 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550928 ave 550928 max 550928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550928 Ave neighs/atom = 137.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131111401947, Press = 0.658403756563042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1645000 -9104.3468 -9104.3468 -9256.4567 -9256.4567 294.26688 294.26688 95112.086 95112.086 114.41255 114.41255 1646000 -9110.4207 -9110.4207 -9260.4424 -9260.4424 290.22711 290.22711 95193.181 95193.181 -916.36342 -916.36342 Loop time of 18.0722 on 1 procs for 1000 steps with 4000 atoms Performance: 4.781 ns/day, 5.020 hours/ns, 55.334 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.863 | 17.863 | 17.863 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043018 | 0.043018 | 0.043018 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14752 | 0.14752 | 0.14752 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550976 ave 550976 max 550976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550976 Ave neighs/atom = 137.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130400053362, Press = 0.662050512069538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1646000 -9110.4207 -9110.4207 -9260.4424 -9260.4424 290.22711 290.22711 95193.181 95193.181 -916.36342 -916.36342 1647000 -9104.5984 -9104.5984 -9257.8605 -9257.8605 296.4959 296.4959 95174.631 95174.631 1888.7474 1888.7474 Loop time of 19.0845 on 1 procs for 1000 steps with 4000 atoms Performance: 4.527 ns/day, 5.301 hours/ns, 52.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.869 | 18.869 | 18.869 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045446 | 0.045446 | 0.045446 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.79 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550326 ave 550326 max 550326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550326 Ave neighs/atom = 137.582 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.129526631456, Press = 0.664711843131414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1647000 -9104.5984 -9104.5984 -9257.8605 -9257.8605 296.4959 296.4959 95174.631 95174.631 1888.7474 1888.7474 1648000 -9112.9896 -9112.9896 -9258.5795 -9258.5795 281.65352 281.65352 95176.242 95176.242 -28.368861 -28.368861 Loop time of 20.1078 on 1 procs for 1000 steps with 4000 atoms Performance: 4.297 ns/day, 5.585 hours/ns, 49.732 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.888 | 19.888 | 19.888 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045531 | 0.045531 | 0.045531 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15507 | 0.15507 | 0.15507 | 0.0 | 0.77 Other | | 0.01946 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550492 ave 550492 max 550492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550492 Ave neighs/atom = 137.623 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12915120025, Press = 0.653831974851672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1648000 -9112.9896 -9112.9896 -9258.5795 -9258.5795 281.65352 281.65352 95176.242 95176.242 -28.368861 -28.368861 1649000 -9110.1994 -9110.1994 -9259.4037 -9259.4037 288.64581 288.64581 95178.49 95178.49 354.37026 354.37026 Loop time of 19.4069 on 1 procs for 1000 steps with 4000 atoms Performance: 4.452 ns/day, 5.391 hours/ns, 51.528 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.191 | 19.191 | 19.191 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043945 | 0.043945 | 0.043945 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15249 | 0.15249 | 0.15249 | 0.0 | 0.79 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550580 ave 550580 max 550580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550580 Ave neighs/atom = 137.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128124831484, Press = 0.659386190247433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1649000 -9110.1994 -9110.1994 -9259.4037 -9259.4037 288.64581 288.64581 95178.49 95178.49 354.37026 354.37026 1650000 -9102.3218 -9102.3218 -9256.3729 -9256.3729 298.02233 298.02233 95220.847 95220.847 -3229.6062 -3229.6062 Loop time of 18.7683 on 1 procs for 1000 steps with 4000 atoms Performance: 4.604 ns/day, 5.213 hours/ns, 53.281 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.553 | 18.553 | 18.553 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043673 | 0.043673 | 0.043673 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15246 | 0.15246 | 0.15246 | 0.0 | 0.81 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550582 ave 550582 max 550582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550582 Ave neighs/atom = 137.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128466462183, Press = 0.661277094133735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1650000 -9102.3218 -9102.3218 -9256.3729 -9256.3729 298.02233 298.02233 95220.847 95220.847 -3229.6062 -3229.6062 1651000 -9107.2543 -9107.2543 -9257.074 -9257.074 289.83632 289.83632 95187.574 95187.574 596.03064 596.03064 Loop time of 18.2154 on 1 procs for 1000 steps with 4000 atoms Performance: 4.743 ns/day, 5.060 hours/ns, 54.899 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.987 | 17.987 | 17.987 | 0.0 | 98.74 Neigh | 0.019058 | 0.019058 | 0.019058 | 0.0 | 0.10 Comm | 0.04322 | 0.04322 | 0.04322 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14766 | 0.14766 | 0.14766 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550426 ave 550426 max 550426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550426 Ave neighs/atom = 137.607 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128699218716, Press = 0.647703458912716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1651000 -9107.2543 -9107.2543 -9257.074 -9257.074 289.83632 289.83632 95187.574 95187.574 596.03064 596.03064 1652000 -9106.0275 -9106.0275 -9257.4075 -9257.4075 292.85484 292.85484 95170.945 95170.945 -388.53536 -388.53536 Loop time of 19.9823 on 1 procs for 1000 steps with 4000 atoms Performance: 4.324 ns/day, 5.551 hours/ns, 50.044 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.763 | 19.763 | 19.763 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045168 | 0.045168 | 0.045168 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15448 | 0.15448 | 0.15448 | 0.0 | 0.77 Other | | 0.01959 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550594 ave 550594 max 550594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550594 Ave neighs/atom = 137.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.129772483669, Press = 0.652412807830972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1652000 -9106.0275 -9106.0275 -9257.4075 -9257.4075 292.85484 292.85484 95170.945 95170.945 -388.53536 -388.53536 1653000 -9104.0875 -9104.0875 -9255.7296 -9255.7296 293.36209 293.36209 95197.184 95197.184 -2301.1608 -2301.1608 Loop time of 18.4211 on 1 procs for 1000 steps with 4000 atoms Performance: 4.690 ns/day, 5.117 hours/ns, 54.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.209 | 18.209 | 18.209 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043597 | 0.043597 | 0.043597 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14961 | 0.14961 | 0.14961 | 0.0 | 0.81 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550414 ave 550414 max 550414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550414 Ave neighs/atom = 137.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130050168287, Press = 0.659363017939876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1653000 -9104.0875 -9104.0875 -9255.7296 -9255.7296 293.36209 293.36209 95197.184 95197.184 -2301.1608 -2301.1608 1654000 -9108.9348 -9108.9348 -9259.3309 -9259.3309 290.95131 290.95131 95180.087 95180.087 2407.6262 2407.6262 Loop time of 18.8142 on 1 procs for 1000 steps with 4000 atoms Performance: 4.592 ns/day, 5.226 hours/ns, 53.151 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.601 | 18.601 | 18.601 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043993 | 0.043993 | 0.043993 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550386 ave 550386 max 550386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550386 Ave neighs/atom = 137.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130819327997, Press = 0.644337913386938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1654000 -9108.9348 -9108.9348 -9259.3309 -9259.3309 290.95131 290.95131 95180.087 95180.087 2407.6262 2407.6262 1655000 -9109.7481 -9109.7481 -9257.4504 -9257.4504 285.74015 285.74015 95084.179 95084.179 1313.2051 1313.2051 Loop time of 19.257 on 1 procs for 1000 steps with 4000 atoms Performance: 4.487 ns/day, 5.349 hours/ns, 51.929 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.041 | 19.041 | 19.041 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04424 | 0.04424 | 0.04424 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15251 | 0.15251 | 0.15251 | 0.0 | 0.79 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550528 ave 550528 max 550528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550528 Ave neighs/atom = 137.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130756734825, Press = 0.652047767629371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1655000 -9109.7481 -9109.7481 -9257.4504 -9257.4504 285.74015 285.74015 95084.179 95084.179 1313.2051 1313.2051 1656000 -9102.7182 -9102.7182 -9256.2483 -9256.2483 297.01455 297.01455 95190.052 95190.052 628.83628 628.83628 Loop time of 18.7043 on 1 procs for 1000 steps with 4000 atoms Performance: 4.619 ns/day, 5.196 hours/ns, 53.464 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.492 | 18.492 | 18.492 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043482 | 0.043482 | 0.043482 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.80 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551390 ave 551390 max 551390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551390 Ave neighs/atom = 137.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130668294915, Press = 0.663865189138905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1656000 -9102.7182 -9102.7182 -9256.2483 -9256.2483 297.01455 297.01455 95190.052 95190.052 628.83628 628.83628 1657000 -9103.3831 -9103.3831 -9257.2152 -9257.2152 297.59875 297.59875 95205.944 95205.944 833.66447 833.66447 Loop time of 18.5824 on 1 procs for 1000 steps with 4000 atoms Performance: 4.650 ns/day, 5.162 hours/ns, 53.814 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.37 | 18.37 | 18.37 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043552 | 0.043552 | 0.043552 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.81 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550070 ave 550070 max 550070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550070 Ave neighs/atom = 137.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130690206928, Press = 0.664983603062032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1657000 -9103.3831 -9103.3831 -9257.2152 -9257.2152 297.59875 297.59875 95205.944 95205.944 833.66447 833.66447 1658000 -9104.4633 -9104.4633 -9254.6675 -9254.6675 290.58012 290.58012 95211.84 95211.84 -3189.1796 -3189.1796 Loop time of 18.5925 on 1 procs for 1000 steps with 4000 atoms Performance: 4.647 ns/day, 5.165 hours/ns, 53.785 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.38 | 18.38 | 18.38 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043604 | 0.043604 | 0.043604 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550170 ave 550170 max 550170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550170 Ave neighs/atom = 137.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130661203197, Press = 0.646094701057484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1658000 -9104.4633 -9104.4633 -9254.6675 -9254.6675 290.58012 290.58012 95211.84 95211.84 -3189.1796 -3189.1796 1659000 -9108.8875 -9108.8875 -9258.758 -9258.758 289.93459 289.93459 95167.064 95167.064 -1844.6967 -1844.6967 Loop time of 19.0943 on 1 procs for 1000 steps with 4000 atoms Performance: 4.525 ns/day, 5.304 hours/ns, 52.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.879 | 18.879 | 18.879 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043968 | 0.043968 | 0.043968 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15182 | 0.15182 | 0.15182 | 0.0 | 0.80 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550294 ave 550294 max 550294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550294 Ave neighs/atom = 137.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130182675461, Press = 0.659134668376901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1659000 -9108.8875 -9108.8875 -9258.758 -9258.758 289.93459 289.93459 95167.064 95167.064 -1844.6967 -1844.6967 1660000 -9101.9354 -9101.9354 -9254.3598 -9254.3598 294.87541 294.87541 95181.968 95181.968 -1110.7381 -1110.7381 Loop time of 17.7248 on 1 procs for 1000 steps with 4000 atoms Performance: 4.875 ns/day, 4.924 hours/ns, 56.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.518 | 17.518 | 17.518 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042312 | 0.042312 | 0.042312 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.14599 | 0.14599 | 0.14599 | 0.0 | 0.82 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550472 ave 550472 max 550472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550472 Ave neighs/atom = 137.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130045970207, Press = 0.6555987149942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1660000 -9101.9354 -9101.9354 -9254.3598 -9254.3598 294.87541 294.87541 95181.968 95181.968 -1110.7381 -1110.7381 1661000 -9106.8991 -9106.8991 -9259.1215 -9259.1215 294.4847 294.4847 95247.737 95247.737 114.55396 114.55396 Loop time of 18.2406 on 1 procs for 1000 steps with 4000 atoms Performance: 4.737 ns/day, 5.067 hours/ns, 54.823 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.031 | 18.031 | 18.031 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04284 | 0.04284 | 0.04284 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14847 | 0.14847 | 0.14847 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550632 ave 550632 max 550632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550632 Ave neighs/atom = 137.658 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130375405194, Press = 0.665554400255062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1661000 -9106.8991 -9106.8991 -9259.1215 -9259.1215 294.4847 294.4847 95247.737 95247.737 114.55396 114.55396 1662000 -9104.6947 -9104.6947 -9257.2334 -9257.2334 295.09638 295.09638 95157.876 95157.876 1113.8963 1113.8963 Loop time of 19.0123 on 1 procs for 1000 steps with 4000 atoms Performance: 4.544 ns/day, 5.281 hours/ns, 52.597 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.798 | 18.798 | 18.798 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044039 | 0.044039 | 0.044039 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15155 | 0.15155 | 0.15155 | 0.0 | 0.80 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550010 ave 550010 max 550010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550010 Ave neighs/atom = 137.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131773865679, Press = 0.654650699662288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1662000 -9104.6947 -9104.6947 -9257.2334 -9257.2334 295.09638 295.09638 95157.876 95157.876 1113.8963 1113.8963 1663000 -9104.4181 -9104.4181 -9254.9679 -9254.9679 291.24876 291.24876 95181.996 95181.996 -3380.3566 -3380.3566 Loop time of 19.1631 on 1 procs for 1000 steps with 4000 atoms Performance: 4.509 ns/day, 5.323 hours/ns, 52.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.947 | 18.947 | 18.947 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045336 | 0.045336 | 0.045336 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15183 | 0.15183 | 0.15183 | 0.0 | 0.79 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550916 ave 550916 max 550916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550916 Ave neighs/atom = 137.729 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131905834495, Press = 0.62341293207081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1663000 -9104.4181 -9104.4181 -9254.9679 -9254.9679 291.24876 291.24876 95181.996 95181.996 -3380.3566 -3380.3566 1664000 -9106.89 -9106.89 -9255.1843 -9255.1843 286.88527 286.88527 95145.404 95145.404 -1070.594 -1070.594 Loop time of 17.8666 on 1 procs for 1000 steps with 4000 atoms Performance: 4.836 ns/day, 4.963 hours/ns, 55.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.659 | 17.659 | 17.659 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042828 | 0.042828 | 0.042828 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14667 | 0.14667 | 0.14667 | 0.0 | 0.82 Other | | 0.01836 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550508 ave 550508 max 550508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550508 Ave neighs/atom = 137.627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132972798742, Press = 0.665774995105093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1664000 -9106.89 -9106.89 -9255.1843 -9255.1843 286.88527 286.88527 95145.404 95145.404 -1070.594 -1070.594 1665000 -9105.5289 -9105.5289 -9256.0726 -9256.0726 291.23702 291.23702 95108.833 95108.833 -247.41871 -247.41871 Loop time of 19.315 on 1 procs for 1000 steps with 4000 atoms Performance: 4.473 ns/day, 5.365 hours/ns, 51.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.098 | 19.098 | 19.098 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04453 | 0.04453 | 0.04453 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15315 | 0.15315 | 0.15315 | 0.0 | 0.79 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550616 ave 550616 max 550616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550616 Ave neighs/atom = 137.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132936050878, Press = 0.636594126898645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1665000 -9105.5289 -9105.5289 -9256.0726 -9256.0726 291.23702 291.23702 95108.833 95108.833 -247.41871 -247.41871 1666000 -9103.8185 -9103.8185 -9256.2548 -9256.2548 294.89827 294.89827 95186.994 95186.994 -1739.2687 -1739.2687 Loop time of 19.1567 on 1 procs for 1000 steps with 4000 atoms Performance: 4.510 ns/day, 5.321 hours/ns, 52.201 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.942 | 18.942 | 18.942 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04384 | 0.04384 | 0.04384 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1518 | 0.1518 | 0.1518 | 0.0 | 0.79 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551126 ave 551126 max 551126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551126 Ave neighs/atom = 137.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134237267285, Press = 0.65745276603936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1666000 -9103.8185 -9103.8185 -9256.2548 -9256.2548 294.89827 294.89827 95186.994 95186.994 -1739.2687 -1739.2687 1667000 -9101.438 -9101.438 -9257.4777 -9257.4777 301.86944 301.86944 95201.238 95201.238 -1045.8487 -1045.8487 Loop time of 19.3975 on 1 procs for 1000 steps with 4000 atoms Performance: 4.454 ns/day, 5.388 hours/ns, 51.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.181 | 19.181 | 19.181 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044471 | 0.044471 | 0.044471 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1527 | 0.1527 | 0.1527 | 0.0 | 0.79 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550416 ave 550416 max 550416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550416 Ave neighs/atom = 137.604 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134435607821, Press = 0.653989062187171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1667000 -9101.438 -9101.438 -9257.4777 -9257.4777 301.86944 301.86944 95201.238 95201.238 -1045.8487 -1045.8487 1668000 -9105.1356 -9105.1356 -9255.0623 -9255.0623 290.04344 290.04344 95153.043 95153.043 -147.67336 -147.67336 Loop time of 18.0956 on 1 procs for 1000 steps with 4000 atoms Performance: 4.775 ns/day, 5.027 hours/ns, 55.262 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.885 | 17.885 | 17.885 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042969 | 0.042969 | 0.042969 | 0.0 | 0.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14923 | 0.14923 | 0.14923 | 0.0 | 0.82 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550318 ave 550318 max 550318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550318 Ave neighs/atom = 137.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135728650357, Press = 0.651943373705957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1668000 -9105.1356 -9105.1356 -9255.0623 -9255.0623 290.04344 290.04344 95153.043 95153.043 -147.67336 -147.67336 1669000 -9104.3904 -9104.3904 -9258.6507 -9258.6507 298.427 298.427 95160.136 95160.136 -767.8505 -767.8505 Loop time of 18.5794 on 1 procs for 1000 steps with 4000 atoms Performance: 4.650 ns/day, 5.161 hours/ns, 53.823 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.364 | 18.364 | 18.364 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043697 | 0.043697 | 0.043697 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15256 | 0.15256 | 0.15256 | 0.0 | 0.82 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550812 ave 550812 max 550812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550812 Ave neighs/atom = 137.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135807132506, Press = 0.651991619505741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1669000 -9104.3904 -9104.3904 -9258.6507 -9258.6507 298.427 298.427 95160.136 95160.136 -767.8505 -767.8505 1670000 -9110.2899 -9110.2899 -9261.5283 -9261.5283 292.58098 292.58098 95132.804 95132.804 1639.3466 1639.3466 Loop time of 18.6731 on 1 procs for 1000 steps with 4000 atoms Performance: 4.627 ns/day, 5.187 hours/ns, 53.553 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.46 | 18.46 | 18.46 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043699 | 0.043699 | 0.043699 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15 | 0.15 | 0.15 | 0.0 | 0.80 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550764 ave 550764 max 550764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550764 Ave neighs/atom = 137.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136463540447, Press = 0.652411916324011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1670000 -9110.2899 -9110.2899 -9261.5283 -9261.5283 292.58098 292.58098 95132.804 95132.804 1639.3466 1639.3466 1671000 -9103.3407 -9103.3407 -9257.1313 -9257.1313 297.51823 297.51823 95237.599 95237.599 -1681.5465 -1681.5465 Loop time of 18.857 on 1 procs for 1000 steps with 4000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.031 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.631 | 18.631 | 18.631 | 0.0 | 98.80 Neigh | 0.013124 | 0.013124 | 0.013124 | 0.0 | 0.07 Comm | 0.044122 | 0.044122 | 0.044122 | 0.0 | 0.23 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.15032 | 0.15032 | 0.15032 | 0.0 | 0.80 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550482 ave 550482 max 550482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550482 Ave neighs/atom = 137.62 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13615239977, Press = 0.656498975148839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1671000 -9103.3407 -9103.3407 -9257.1313 -9257.1313 297.51823 297.51823 95237.599 95237.599 -1681.5465 -1681.5465 1672000 -9106.0732 -9106.0732 -9259.9595 -9259.9595 297.70334 297.70334 95242.085 95242.085 -1936.5901 -1936.5901 Loop time of 18.2133 on 1 procs for 1000 steps with 4000 atoms Performance: 4.744 ns/day, 5.059 hours/ns, 54.905 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.004 | 18.004 | 18.004 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043173 | 0.043173 | 0.043173 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550276 ave 550276 max 550276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550276 Ave neighs/atom = 137.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135332652507, Press = 0.655062158450184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1672000 -9106.0732 -9106.0732 -9259.9595 -9259.9595 297.70334 297.70334 95242.085 95242.085 -1936.5901 -1936.5901 1673000 -9112.5117 -9112.5117 -9260.318 -9260.318 285.94123 285.94123 95235.221 95235.221 -335.59298 -335.59298 Loop time of 18.0979 on 1 procs for 1000 steps with 4000 atoms Performance: 4.774 ns/day, 5.027 hours/ns, 55.255 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.886 | 17.886 | 17.886 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042852 | 0.042852 | 0.042852 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.83 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550194 ave 550194 max 550194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550194 Ave neighs/atom = 137.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13476346549, Press = 0.650861139445127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1673000 -9112.5117 -9112.5117 -9260.318 -9260.318 285.94123 285.94123 95235.221 95235.221 -335.59298 -335.59298 1674000 -9104.7588 -9104.7588 -9255.8545 -9255.8545 292.30485 292.30485 95229.89 95229.89 -2242.2693 -2242.2693 Loop time of 19.1518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.511 ns/day, 5.320 hours/ns, 52.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.936 | 18.936 | 18.936 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044116 | 0.044116 | 0.044116 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15222 | 0.15222 | 0.15222 | 0.0 | 0.79 Other | | 0.01939 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550160 ave 550160 max 550160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550160 Ave neighs/atom = 137.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134028174062, Press = 0.641250163042377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1674000 -9104.7588 -9104.7588 -9255.8545 -9255.8545 292.30485 292.30485 95229.89 95229.89 -2242.2693 -2242.2693 1675000 -9106.5502 -9106.5502 -9258.851 -9258.851 294.63622 294.63622 95230.571 95230.571 -1259.4708 -1259.4708 Loop time of 18.5535 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.154 hours/ns, 53.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.342 | 18.342 | 18.342 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043432 | 0.043432 | 0.043432 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.80 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550558 ave 550558 max 550558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550558 Ave neighs/atom = 137.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134216594978, Press = 0.640476193898978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1675000 -9106.5502 -9106.5502 -9258.851 -9258.851 294.63622 294.63622 95230.571 95230.571 -1259.4708 -1259.4708 1676000 -9110.6587 -9110.6587 -9262.9729 -9262.9729 294.66227 294.66227 95217.458 95217.458 1699.7606 1699.7606 Loop time of 18.2363 on 1 procs for 1000 steps with 4000 atoms Performance: 4.738 ns/day, 5.066 hours/ns, 54.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.026 | 18.026 | 18.026 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04283 | 0.04283 | 0.04283 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14909 | 0.14909 | 0.14909 | 0.0 | 0.82 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550464 ave 550464 max 550464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550464 Ave neighs/atom = 137.616 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13402001319, Press = 0.638288991555176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1676000 -9110.6587 -9110.6587 -9262.9729 -9262.9729 294.66227 294.66227 95217.458 95217.458 1699.7606 1699.7606 1677000 -9107.19 -9107.19 -9259.9467 -9259.9467 295.51818 295.51818 95195.994 95195.994 -2533.4491 -2533.4491 Loop time of 18.7848 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.235 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.572 | 18.572 | 18.572 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04355 | 0.04355 | 0.04355 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15055 | 0.15055 | 0.15055 | 0.0 | 0.80 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550334 ave 550334 max 550334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550334 Ave neighs/atom = 137.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134471597282, Press = 0.644171198635498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1677000 -9107.19 -9107.19 -9259.9467 -9259.9467 295.51818 295.51818 95195.994 95195.994 -2533.4491 -2533.4491 1678000 -9104.7018 -9104.7018 -9257.6843 -9257.6843 295.95486 295.95486 95185.662 95185.662 1075.4977 1075.4977 Loop time of 17.5056 on 1 procs for 1000 steps with 4000 atoms Performance: 4.936 ns/day, 4.863 hours/ns, 57.124 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.299 | 17.299 | 17.299 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042211 | 0.042211 | 0.042211 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1463 | 0.1463 | 0.1463 | 0.0 | 0.84 Other | | 0.01808 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550466 ave 550466 max 550466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550466 Ave neighs/atom = 137.617 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134388765985, Press = 0.638885703700992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1678000 -9104.7018 -9104.7018 -9257.6843 -9257.6843 295.95486 295.95486 95185.662 95185.662 1075.4977 1075.4977 1679000 -9112.1154 -9112.1154 -9261.0983 -9261.0983 288.21757 288.21757 95229.779 95229.779 -2250.6845 -2250.6845 Loop time of 18.3574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.707 ns/day, 5.099 hours/ns, 54.474 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.147 | 18.147 | 18.147 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043144 | 0.043144 | 0.043144 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.81 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550488 ave 550488 max 550488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550488 Ave neighs/atom = 137.622 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134219205375, Press = 0.628383719467746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1679000 -9112.1154 -9112.1154 -9261.0983 -9261.0983 288.21757 288.21757 95229.779 95229.779 -2250.6845 -2250.6845 1680000 -9107.7316 -9107.7316 -9258.66 -9258.66 291.98125 291.98125 95318.002 95318.002 -3602.1463 -3602.1463 Loop time of 18.832 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.101 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.618 | 18.618 | 18.618 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043933 | 0.043933 | 0.043933 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15149 | 0.15149 | 0.15149 | 0.0 | 0.80 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549906 ave 549906 max 549906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549906 Ave neighs/atom = 137.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13334345517, Press = 0.648860508986385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1680000 -9107.7316 -9107.7316 -9258.66 -9258.66 291.98125 291.98125 95318.002 95318.002 -3602.1463 -3602.1463 1681000 -9101.659 -9101.659 -9255.2608 -9255.2608 297.15309 297.15309 95280.16 95280.16 -892.11958 -892.11958 Loop time of 18.4035 on 1 procs for 1000 steps with 4000 atoms Performance: 4.695 ns/day, 5.112 hours/ns, 54.337 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.192 | 18.192 | 18.192 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0431 | 0.0431 | 0.0431 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.81 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549774 ave 549774 max 549774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549774 Ave neighs/atom = 137.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133847101963, Press = 0.640873189470913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1681000 -9101.659 -9101.659 -9255.2608 -9255.2608 297.15309 297.15309 95280.16 95280.16 -892.11958 -892.11958 1682000 -9108.0262 -9108.0262 -9257.8857 -9257.8857 289.91326 289.91326 95312.007 95312.007 -1651.9446 -1651.9446 Loop time of 19.1712 on 1 procs for 1000 steps with 4000 atoms Performance: 4.507 ns/day, 5.325 hours/ns, 52.162 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.956 | 18.956 | 18.956 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044453 | 0.044453 | 0.044453 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.79 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550052 ave 550052 max 550052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550052 Ave neighs/atom = 137.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134439594176, Press = 0.63021071007593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1682000 -9108.0262 -9108.0262 -9257.8857 -9257.8857 289.91326 289.91326 95312.007 95312.007 -1651.9446 -1651.9446 1683000 -9108.3304 -9108.3304 -9259.9404 -9259.9404 293.29986 293.29986 95292.383 95292.383 -681.16319 -681.16319 Loop time of 19.1335 on 1 procs for 1000 steps with 4000 atoms Performance: 4.516 ns/day, 5.315 hours/ns, 52.264 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.919 | 18.919 | 18.919 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043833 | 0.043833 | 0.043833 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15172 | 0.15172 | 0.15172 | 0.0 | 0.79 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549660 ave 549660 max 549660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549660 Ave neighs/atom = 137.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134258495895, Press = 0.64949518074168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1683000 -9108.3304 -9108.3304 -9259.9404 -9259.9404 293.29986 293.29986 95292.383 95292.383 -681.16319 -681.16319 1684000 -9110.5415 -9110.5415 -9261.5424 -9261.5424 292.12153 292.12153 95276.114 95276.114 -1601.1315 -1601.1315 Loop time of 19.1225 on 1 procs for 1000 steps with 4000 atoms Performance: 4.518 ns/day, 5.312 hours/ns, 52.294 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.907 | 18.907 | 18.907 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044098 | 0.044098 | 0.044098 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15212 | 0.15212 | 0.15212 | 0.0 | 0.80 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549900 ave 549900 max 549900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549900 Ave neighs/atom = 137.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133026843749, Press = 0.648916888807363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1684000 -9110.5415 -9110.5415 -9261.5424 -9261.5424 292.12153 292.12153 95276.114 95276.114 -1601.1315 -1601.1315 1685000 -9110.7445 -9110.7445 -9260.5635 -9260.5635 289.83498 289.83498 95345.153 95345.153 -269.91415 -269.91415 Loop time of 19.1285 on 1 procs for 1000 steps with 4000 atoms Performance: 4.517 ns/day, 5.313 hours/ns, 52.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.911 | 18.911 | 18.911 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04566 | 0.04566 | 0.04566 | 0.0 | 0.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.80 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549898 ave 549898 max 549898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549898 Ave neighs/atom = 137.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133112825608, Press = 0.628065064199138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1685000 -9110.7445 -9110.7445 -9260.5635 -9260.5635 289.83498 289.83498 95345.153 95345.153 -269.91415 -269.91415 1686000 -9104.5454 -9104.5454 -9258.5922 -9258.5922 298.01402 298.01402 95357.83 95357.83 -439.86967 -439.86967 Loop time of 18.825 on 1 procs for 1000 steps with 4000 atoms Performance: 4.590 ns/day, 5.229 hours/ns, 53.121 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.612 | 18.612 | 18.612 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04393 | 0.04393 | 0.04393 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15026 | 0.15026 | 0.15026 | 0.0 | 0.80 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549652 ave 549652 max 549652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549652 Ave neighs/atom = 137.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133622264188, Press = 0.622028844585487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1686000 -9104.5454 -9104.5454 -9258.5922 -9258.5922 298.01402 298.01402 95357.83 95357.83 -439.86967 -439.86967 1687000 -9103.6332 -9103.6332 -9258.8385 -9258.8385 300.25514 300.25514 95288.404 95288.404 840.72936 840.72936 Loop time of 18.8537 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.040 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.64 | 18.64 | 18.64 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043847 | 0.043847 | 0.043847 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15076 | 0.15076 | 0.15076 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549768 ave 549768 max 549768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549768 Ave neighs/atom = 137.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133879971276, Press = 0.644019984713786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1687000 -9103.6332 -9103.6332 -9258.8385 -9258.8385 300.25514 300.25514 95288.404 95288.404 840.72936 840.72936 1688000 -9109.5347 -9109.5347 -9260.809 -9260.809 292.65035 292.65035 95325.935 95325.935 -2844.4534 -2844.4534 Loop time of 18.2046 on 1 procs for 1000 steps with 4000 atoms Performance: 4.746 ns/day, 5.057 hours/ns, 54.931 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.996 | 17.996 | 17.996 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042604 | 0.042604 | 0.042604 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14786 | 0.14786 | 0.14786 | 0.0 | 0.81 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550142 ave 550142 max 550142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550142 Ave neighs/atom = 137.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135024745272, Press = 0.631878578741313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1688000 -9109.5347 -9109.5347 -9260.809 -9260.809 292.65035 292.65035 95325.935 95325.935 -2844.4534 -2844.4534 1689000 -9106.998 -9106.998 -9260.236 -9260.236 296.4493 296.4493 95253.07 95253.07 -514.04125 -514.04125 Loop time of 18.7786 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.216 hours/ns, 53.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.565 | 18.565 | 18.565 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043719 | 0.043719 | 0.043719 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.80 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549716 ave 549716 max 549716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549716 Ave neighs/atom = 137.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135146826127, Press = 0.644871409705235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1689000 -9106.998 -9106.998 -9260.236 -9260.236 296.4493 296.4493 95253.07 95253.07 -514.04125 -514.04125 1690000 -9106.1963 -9106.1963 -9257.2557 -9257.2557 292.23462 292.23462 95367.327 95367.327 -3463.6861 -3463.6861 Loop time of 18.9893 on 1 procs for 1000 steps with 4000 atoms Performance: 4.550 ns/day, 5.275 hours/ns, 52.661 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.776 | 18.776 | 18.776 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043916 | 0.043916 | 0.043916 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15089 | 0.15089 | 0.15089 | 0.0 | 0.79 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549950 ave 549950 max 549950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549950 Ave neighs/atom = 137.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134836660255, Press = 0.628140624638427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1690000 -9106.1963 -9106.1963 -9257.2557 -9257.2557 292.23462 292.23462 95367.327 95367.327 -3463.6861 -3463.6861 1691000 -9109.4129 -9109.4129 -9260.5272 -9260.5272 292.34069 292.34069 95256.586 95256.586 1589.3882 1589.3882 Loop time of 18.9986 on 1 procs for 1000 steps with 4000 atoms Performance: 4.548 ns/day, 5.277 hours/ns, 52.635 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.784 | 18.784 | 18.784 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043866 | 0.043866 | 0.043866 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15163 | 0.15163 | 0.15163 | 0.0 | 0.80 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549288 ave 549288 max 549288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549288 Ave neighs/atom = 137.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135478702343, Press = 0.654466419157922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1691000 -9109.4129 -9109.4129 -9260.5272 -9260.5272 292.34069 292.34069 95256.586 95256.586 1589.3882 1589.3882 1692000 -9105.7374 -9105.7374 -9256.9611 -9256.9611 292.55255 292.55255 95369.817 95369.817 -376.19613 -376.19613 Loop time of 18.6075 on 1 procs for 1000 steps with 4000 atoms Performance: 4.643 ns/day, 5.169 hours/ns, 53.742 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.396 | 18.396 | 18.396 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043372 | 0.043372 | 0.043372 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.14949 | 0.14949 | 0.14949 | 0.0 | 0.80 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550144 ave 550144 max 550144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550144 Ave neighs/atom = 137.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135999258412, Press = 0.651080545678398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1692000 -9105.7374 -9105.7374 -9256.9611 -9256.9611 292.55255 292.55255 95369.817 95369.817 -376.19613 -376.19613 1693000 -9112.1786 -9112.1786 -9262.5473 -9262.5473 290.89836 290.89836 95230.398 95230.398 1072.0788 1072.0788 Loop time of 18.4603 on 1 procs for 1000 steps with 4000 atoms Performance: 4.680 ns/day, 5.128 hours/ns, 54.170 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.249 | 18.249 | 18.249 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044068 | 0.044068 | 0.044068 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14871 | 0.14871 | 0.14871 | 0.0 | 0.81 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549520 ave 549520 max 549520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549520 Ave neighs/atom = 137.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13577998028, Press = 0.629988764112933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1693000 -9112.1786 -9112.1786 -9262.5473 -9262.5473 290.89836 290.89836 95230.398 95230.398 1072.0788 1072.0788 1694000 -9106.1219 -9106.1219 -9259.9138 -9259.9138 297.52084 297.52084 95200.492 95200.492 2161.6425 2161.6425 Loop time of 18.5148 on 1 procs for 1000 steps with 4000 atoms Performance: 4.667 ns/day, 5.143 hours/ns, 54.011 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.303 | 18.303 | 18.303 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043591 | 0.043591 | 0.043591 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.81 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550504 ave 550504 max 550504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550504 Ave neighs/atom = 137.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135682755084, Press = 0.645600606545344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1694000 -9106.1219 -9106.1219 -9259.9138 -9259.9138 297.52084 297.52084 95200.492 95200.492 2161.6425 2161.6425 1695000 -9109.6367 -9109.6367 -9262.4421 -9262.4421 295.61243 295.61243 95256.096 95256.096 3632.1914 3632.1914 Loop time of 19.1251 on 1 procs for 1000 steps with 4000 atoms Performance: 4.518 ns/day, 5.313 hours/ns, 52.287 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.91 | 18.91 | 18.91 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043874 | 0.043874 | 0.043874 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15206 | 0.15206 | 0.15206 | 0.0 | 0.80 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550452 ave 550452 max 550452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550452 Ave neighs/atom = 137.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136336056308, Press = 0.642466312113641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1695000 -9109.6367 -9109.6367 -9262.4421 -9262.4421 295.61243 295.61243 95256.096 95256.096 3632.1914 3632.1914 1696000 -9101.6113 -9101.6113 -9254.1333 -9254.1333 295.06423 295.06423 95276.872 95276.872 -299.63246 -299.63246 Loop time of 19.0146 on 1 procs for 1000 steps with 4000 atoms Performance: 4.544 ns/day, 5.282 hours/ns, 52.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.8 | 18.8 | 18.8 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04366 | 0.04366 | 0.04366 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15193 | 0.15193 | 0.15193 | 0.0 | 0.80 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550248 ave 550248 max 550248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550248 Ave neighs/atom = 137.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137248157958, Press = 0.634038430887893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1696000 -9101.6113 -9101.6113 -9254.1333 -9254.1333 295.06423 295.06423 95276.872 95276.872 -299.63246 -299.63246 1697000 -9109.7276 -9109.7276 -9261.0964 -9261.0964 292.83325 292.83325 95346.172 95346.172 -580.56633 -580.56633 Loop time of 18.9425 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.791 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.727 | 18.727 | 18.727 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043741 | 0.043741 | 0.043741 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15332 | 0.15332 | 0.15332 | 0.0 | 0.81 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549896 ave 549896 max 549896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549896 Ave neighs/atom = 137.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137725869446, Press = 0.626262444424747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1697000 -9109.7276 -9109.7276 -9261.0964 -9261.0964 292.83325 292.83325 95346.172 95346.172 -580.56633 -580.56633 1698000 -9110.1459 -9110.1459 -9258.8893 -9258.8893 287.7542 287.7542 95306.293 95306.293 412.04125 412.04125 Loop time of 18.5149 on 1 procs for 1000 steps with 4000 atoms Performance: 4.667 ns/day, 5.143 hours/ns, 54.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.303 | 18.303 | 18.303 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043232 | 0.043232 | 0.043232 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15001 | 0.15001 | 0.15001 | 0.0 | 0.81 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549640 ave 549640 max 549640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549640 Ave neighs/atom = 137.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138311196532, Press = 0.643099296139326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1698000 -9110.1459 -9110.1459 -9258.8893 -9258.8893 287.7542 287.7542 95306.293 95306.293 412.04125 412.04125 1699000 -9106.3408 -9106.3408 -9257.5284 -9257.5284 292.48271 292.48271 95242.836 95242.836 -667.51562 -667.51562 Loop time of 18.2947 on 1 procs for 1000 steps with 4000 atoms Performance: 4.723 ns/day, 5.082 hours/ns, 54.661 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.071 | 18.071 | 18.071 | 0.0 | 98.78 Neigh | 0.013273 | 0.013273 | 0.013273 | 0.0 | 0.07 Comm | 0.043376 | 0.043376 | 0.043376 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14836 | 0.14836 | 0.14836 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549526 ave 549526 max 549526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549526 Ave neighs/atom = 137.381 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138057816734, Press = 0.616710082105229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1699000 -9106.3408 -9106.3408 -9257.5284 -9257.5284 292.48271 292.48271 95242.836 95242.836 -667.51562 -667.51562 1700000 -9104.802 -9104.802 -9259.2599 -9259.2599 298.80922 298.80922 95265.073 95265.073 -2620.8868 -2620.8868 Loop time of 18.5744 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.160 hours/ns, 53.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.363 | 18.363 | 18.363 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043219 | 0.043219 | 0.043219 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.80 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550232 ave 550232 max 550232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550232 Ave neighs/atom = 137.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137947615253, Press = 0.627166666205574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1700000 -9104.802 -9104.802 -9259.2599 -9259.2599 298.80922 298.80922 95265.073 95265.073 -2620.8868 -2620.8868 1701000 -9106.3415 -9106.3415 -9260.0324 -9260.0324 297.32534 297.32534 95377.029 95377.029 -990.79184 -990.79184 Loop time of 19.0924 on 1 procs for 1000 steps with 4000 atoms Performance: 4.525 ns/day, 5.303 hours/ns, 52.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.877 | 18.877 | 18.877 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044103 | 0.044103 | 0.044103 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15202 | 0.15202 | 0.15202 | 0.0 | 0.80 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549964 ave 549964 max 549964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549964 Ave neighs/atom = 137.491 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138112035674, Press = 0.616634179623258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1701000 -9106.3415 -9106.3415 -9260.0324 -9260.0324 297.32534 297.32534 95377.029 95377.029 -990.79184 -990.79184 1702000 -9108.4009 -9108.4009 -9259.2189 -9259.2189 291.76773 291.76773 95310.241 95310.241 606.83702 606.83702 Loop time of 18.2018 on 1 procs for 1000 steps with 4000 atoms Performance: 4.747 ns/day, 5.056 hours/ns, 54.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.991 | 17.991 | 17.991 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043072 | 0.043072 | 0.043072 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14879 | 0.14879 | 0.14879 | 0.0 | 0.82 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549386 ave 549386 max 549386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549386 Ave neighs/atom = 137.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138480309189, Press = 0.648005786055871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1702000 -9108.4009 -9108.4009 -9259.2189 -9259.2189 291.76773 291.76773 95310.241 95310.241 606.83702 606.83702 1703000 -9105.9366 -9105.9366 -9258.5967 -9258.5967 295.33129 295.33129 95352.126 95352.126 -362.94958 -362.94958 Loop time of 18.4643 on 1 procs for 1000 steps with 4000 atoms Performance: 4.679 ns/day, 5.129 hours/ns, 54.158 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.254 | 18.254 | 18.254 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0432 | 0.0432 | 0.0432 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14862 | 0.14862 | 0.14862 | 0.0 | 0.80 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549720 ave 549720 max 549720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549720 Ave neighs/atom = 137.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137219068671, Press = 0.621149219742122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1703000 -9105.9366 -9105.9366 -9258.5967 -9258.5967 295.33129 295.33129 95352.126 95352.126 -362.94958 -362.94958 1704000 -9111.2617 -9111.2617 -9260.7609 -9260.7609 289.2162 289.2162 95280.334 95280.334 69.572124 69.572124 Loop time of 18.4196 on 1 procs for 1000 steps with 4000 atoms Performance: 4.691 ns/day, 5.117 hours/ns, 54.290 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.209 | 18.209 | 18.209 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043183 | 0.043183 | 0.043183 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.81 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549302 ave 549302 max 549302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549302 Ave neighs/atom = 137.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1371805392, Press = 0.614544331989041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1704000 -9111.2617 -9111.2617 -9260.7609 -9260.7609 289.2162 289.2162 95280.334 95280.334 69.572124 69.572124 1705000 -9109.5308 -9109.5308 -9260.5197 -9260.5197 292.09823 292.09823 95298.324 95298.324 -76.430545 -76.430545 Loop time of 18.2066 on 1 procs for 1000 steps with 4000 atoms Performance: 4.746 ns/day, 5.057 hours/ns, 54.925 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.977 | 17.977 | 17.977 | 0.0 | 98.74 Neigh | 0.018525 | 0.018525 | 0.018525 | 0.0 | 0.10 Comm | 0.042887 | 0.042887 | 0.042887 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14925 | 0.14925 | 0.14925 | 0.0 | 0.82 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549558 ave 549558 max 549558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549558 Ave neighs/atom = 137.389 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136122969772, Press = 0.646641746414506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1705000 -9109.5308 -9109.5308 -9260.5197 -9260.5197 292.09823 292.09823 95298.324 95298.324 -76.430545 -76.430545 1706000 -9107.5213 -9107.5213 -9259.6078 -9259.6078 294.22164 294.22164 95237.68 95237.68 -369.30797 -369.30797 Loop time of 18.7118 on 1 procs for 1000 steps with 4000 atoms Performance: 4.617 ns/day, 5.198 hours/ns, 53.442 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.498 | 18.498 | 18.498 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043783 | 0.043783 | 0.043783 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15062 | 0.15062 | 0.15062 | 0.0 | 0.80 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549950 ave 549950 max 549950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549950 Ave neighs/atom = 137.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135708237572, Press = 0.646262276764921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1706000 -9107.5213 -9107.5213 -9259.6078 -9259.6078 294.22164 294.22164 95237.68 95237.68 -369.30797 -369.30797 1707000 -9105.2442 -9105.2442 -9258.9249 -9258.9249 297.3057 297.3057 95237.193 95237.193 832.72055 832.72055 Loop time of 19.3003 on 1 procs for 1000 steps with 4000 atoms Performance: 4.477 ns/day, 5.361 hours/ns, 51.813 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.085 | 19.085 | 19.085 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043929 | 0.043929 | 0.043929 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15212 | 0.15212 | 0.15212 | 0.0 | 0.79 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550298 ave 550298 max 550298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550298 Ave neighs/atom = 137.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135500416022, Press = 0.634631059663342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1707000 -9105.2442 -9105.2442 -9258.9249 -9258.9249 297.3057 297.3057 95237.193 95237.193 832.72055 832.72055 1708000 -9103.7178 -9103.7178 -9255.7067 -9255.7067 294.03286 294.03286 95277.636 95277.636 1313.0112 1313.0112 Loop time of 18.5709 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.848 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.359 | 18.359 | 18.359 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043219 | 0.043219 | 0.043219 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14973 | 0.14973 | 0.14973 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550362 ave 550362 max 550362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550362 Ave neighs/atom = 137.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13609568618, Press = 0.628056424643278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1708000 -9103.7178 -9103.7178 -9255.7067 -9255.7067 294.03286 294.03286 95277.636 95277.636 1313.0112 1313.0112 1709000 -9107.7591 -9107.7591 -9259.2195 -9259.2195 293.01049 293.01049 95221.782 95221.782 2475.101 2475.101 Loop time of 18.634 on 1 procs for 1000 steps with 4000 atoms Performance: 4.637 ns/day, 5.176 hours/ns, 53.665 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.406 | 18.406 | 18.406 | 0.0 | 98.78 Neigh | 0.015454 | 0.015454 | 0.015454 | 0.0 | 0.08 Comm | 0.043366 | 0.043366 | 0.043366 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.80 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549972 ave 549972 max 549972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549972 Ave neighs/atom = 137.493 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136325220124, Press = 0.636741487440813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1709000 -9107.7591 -9107.7591 -9259.2195 -9259.2195 293.01049 293.01049 95221.782 95221.782 2475.101 2475.101 1710000 -9103.7892 -9103.7892 -9256.6271 -9256.6271 295.67529 295.67529 95317.737 95317.737 -42.786855 -42.786855 Loop time of 18.5256 on 1 procs for 1000 steps with 4000 atoms Performance: 4.664 ns/day, 5.146 hours/ns, 53.979 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.314 | 18.314 | 18.314 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043449 | 0.043449 | 0.043449 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14959 | 0.14959 | 0.14959 | 0.0 | 0.81 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550422 ave 550422 max 550422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550422 Ave neighs/atom = 137.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137139784799, Press = 0.616848468391521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1710000 -9103.7892 -9103.7892 -9256.6271 -9256.6271 295.67529 295.67529 95317.737 95317.737 -42.786855 -42.786855 1711000 -9110.4208 -9110.4208 -9260.918 -9260.918 291.14702 291.14702 95272.85 95272.85 1354.988 1354.988 Loop time of 19.3949 on 1 procs for 1000 steps with 4000 atoms Performance: 4.455 ns/day, 5.387 hours/ns, 51.560 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.176 | 19.176 | 19.176 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045137 | 0.045137 | 0.045137 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15366 | 0.15366 | 0.15366 | 0.0 | 0.79 Other | | 0.0197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549548 ave 549548 max 549548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549548 Ave neighs/atom = 137.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13684355501, Press = 0.623986245520852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1711000 -9110.4208 -9110.4208 -9260.918 -9260.918 291.14702 291.14702 95272.85 95272.85 1354.988 1354.988 1712000 -9104.9917 -9104.9917 -9256.2433 -9256.2433 292.60659 292.60659 95284.401 95284.401 673.80212 673.80212 Loop time of 18.3521 on 1 procs for 1000 steps with 4000 atoms Performance: 4.708 ns/day, 5.098 hours/ns, 54.490 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.141 | 18.141 | 18.141 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043146 | 0.043146 | 0.043146 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14903 | 0.14903 | 0.14903 | 0.0 | 0.81 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550012 ave 550012 max 550012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550012 Ave neighs/atom = 137.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136314759779, Press = 0.629795492321508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1712000 -9104.9917 -9104.9917 -9256.2433 -9256.2433 292.60659 292.60659 95284.401 95284.401 673.80212 673.80212 1713000 -9109.2044 -9109.2044 -9261.1218 -9261.1218 293.89444 293.89444 95267.592 95267.592 3217.0372 3217.0372 Loop time of 18.347 on 1 procs for 1000 steps with 4000 atoms Performance: 4.709 ns/day, 5.096 hours/ns, 54.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.136 | 18.136 | 18.136 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04321 | 0.04321 | 0.04321 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.81 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550126 ave 550126 max 550126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550126 Ave neighs/atom = 137.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136565385434, Press = 0.618675631755854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1713000 -9109.2044 -9109.2044 -9261.1218 -9261.1218 293.89444 293.89444 95267.592 95267.592 3217.0372 3217.0372 1714000 -9106.9835 -9106.9835 -9256.8987 -9256.8987 290.02123 290.02123 95289.257 95289.257 2266.2119 2266.2119 Loop time of 19.1427 on 1 procs for 1000 steps with 4000 atoms Performance: 4.513 ns/day, 5.317 hours/ns, 52.239 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.927 | 18.927 | 18.927 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043869 | 0.043869 | 0.043869 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15242 | 0.15242 | 0.15242 | 0.0 | 0.80 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550060 ave 550060 max 550060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550060 Ave neighs/atom = 137.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135393038252, Press = 0.636322050260587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1714000 -9106.9835 -9106.9835 -9256.8987 -9256.8987 290.02123 290.02123 95289.257 95289.257 2266.2119 2266.2119 1715000 -9109.4099 -9109.4099 -9261.8943 -9261.8943 294.99132 294.99132 95285.867 95285.867 -305.98199 -305.98199 Loop time of 18.1097 on 1 procs for 1000 steps with 4000 atoms Performance: 4.771 ns/day, 5.030 hours/ns, 55.219 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.9 | 17.9 | 17.9 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043051 | 0.043051 | 0.043051 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14798 | 0.14798 | 0.14798 | 0.0 | 0.82 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549960 ave 549960 max 549960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549960 Ave neighs/atom = 137.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135138401518, Press = 0.615044135754393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1715000 -9109.4099 -9109.4099 -9261.8943 -9261.8943 294.99132 294.99132 95285.867 95285.867 -305.98199 -305.98199 1716000 -9107.5813 -9107.5813 -9258.6962 -9258.6962 292.34199 292.34199 95242.003 95242.003 1927.2286 1927.2286 Loop time of 18.4789 on 1 procs for 1000 steps with 4000 atoms Performance: 4.676 ns/day, 5.133 hours/ns, 54.116 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.266 | 18.266 | 18.266 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043349 | 0.043349 | 0.043349 | 0.0 | 0.23 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549756 ave 549756 max 549756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549756 Ave neighs/atom = 137.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13409202002, Press = 0.627121528954526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1716000 -9107.5813 -9107.5813 -9258.6962 -9258.6962 292.34199 292.34199 95242.003 95242.003 1927.2286 1927.2286 1717000 -9107.6011 -9107.6011 -9258.8914 -9258.8914 292.68137 292.68137 95267.631 95267.631 2455.0439 2455.0439 Loop time of 18.3786 on 1 procs for 1000 steps with 4000 atoms Performance: 4.701 ns/day, 5.105 hours/ns, 54.411 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.168 | 18.168 | 18.168 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04317 | 0.04317 | 0.04317 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.81 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550140 ave 550140 max 550140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550140 Ave neighs/atom = 137.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134563773063, Press = 0.619711786836522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1717000 -9107.6011 -9107.6011 -9258.8914 -9258.8914 292.68137 292.68137 95267.631 95267.631 2455.0439 2455.0439 1718000 -9105.1599 -9105.1599 -9258.2546 -9258.2546 296.17199 296.17199 95260.395 95260.395 -2176.7073 -2176.7073 Loop time of 18.7854 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.233 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.57 | 18.57 | 18.57 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043823 | 0.043823 | 0.043823 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.15226 | 0.15226 | 0.15226 | 0.0 | 0.81 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550152 ave 550152 max 550152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550152 Ave neighs/atom = 137.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135289617688, Press = 0.624514480913536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1718000 -9105.1599 -9105.1599 -9258.2546 -9258.2546 296.17199 296.17199 95260.395 95260.395 -2176.7073 -2176.7073 1719000 -9109.977 -9109.977 -9257.9086 -9257.9086 286.18373 286.18373 95247.026 95247.026 3537.5101 3537.5101 Loop time of 18.9604 on 1 procs for 1000 steps with 4000 atoms Performance: 4.557 ns/day, 5.267 hours/ns, 52.742 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.747 | 18.747 | 18.747 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043705 | 0.043705 | 0.043705 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15101 | 0.15101 | 0.15101 | 0.0 | 0.80 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550138 ave 550138 max 550138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550138 Ave neighs/atom = 137.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135834472351, Press = 0.641482164004234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1719000 -9109.977 -9109.977 -9257.9086 -9257.9086 286.18373 286.18373 95247.026 95247.026 3537.5101 3537.5101 1720000 -9107.0449 -9107.0449 -9260.0487 -9260.0487 295.99622 295.99622 95269.656 95269.656 855.09158 855.09158 Loop time of 18.9785 on 1 procs for 1000 steps with 4000 atoms Performance: 4.553 ns/day, 5.272 hours/ns, 52.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.764 | 18.764 | 18.764 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043889 | 0.043889 | 0.043889 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1515 | 0.1515 | 0.1515 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550104 ave 550104 max 550104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550104 Ave neighs/atom = 137.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135871202783, Press = 0.614105575343609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1720000 -9107.0449 -9107.0449 -9260.0487 -9260.0487 295.99622 295.99622 95269.656 95269.656 855.09158 855.09158 1721000 -9112.1488 -9112.1488 -9259.7993 -9259.7993 285.63993 285.63993 95269.438 95269.438 1739.6822 1739.6822 Loop time of 18.4763 on 1 procs for 1000 steps with 4000 atoms Performance: 4.676 ns/day, 5.132 hours/ns, 54.124 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.265 | 18.265 | 18.265 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043023 | 0.043023 | 0.043023 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14912 | 0.14912 | 0.14912 | 0.0 | 0.81 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549806 ave 549806 max 549806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549806 Ave neighs/atom = 137.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134865938101, Press = 0.610328608627844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1721000 -9112.1488 -9112.1488 -9259.7993 -9259.7993 285.63993 285.63993 95269.438 95269.438 1739.6822 1739.6822 1722000 -9103.3266 -9103.3266 -9257.8273 -9257.8273 298.8921 298.8921 95236.642 95236.642 1594.6478 1594.6478 Loop time of 18.717 on 1 procs for 1000 steps with 4000 atoms Performance: 4.616 ns/day, 5.199 hours/ns, 53.428 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.504 | 18.504 | 18.504 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043423 | 0.043423 | 0.043423 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15058 | 0.15058 | 0.15058 | 0.0 | 0.80 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550102 ave 550102 max 550102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550102 Ave neighs/atom = 137.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13483998326, Press = 0.616861364006019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1722000 -9103.3266 -9103.3266 -9257.8273 -9257.8273 298.8921 298.8921 95236.642 95236.642 1594.6478 1594.6478 1723000 -9110.7361 -9110.7361 -9258.8144 -9258.8144 286.46756 286.46756 95255.329 95255.329 -1343.7453 -1343.7453 Loop time of 19.3677 on 1 procs for 1000 steps with 4000 atoms Performance: 4.461 ns/day, 5.380 hours/ns, 51.632 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.15 | 19.15 | 19.15 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043982 | 0.043982 | 0.043982 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1546 | 0.1546 | 0.1546 | 0.0 | 0.80 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550220 ave 550220 max 550220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550220 Ave neighs/atom = 137.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135319330984, Press = 0.620873193983971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1723000 -9110.7361 -9110.7361 -9258.8144 -9258.8144 286.46756 286.46756 95255.329 95255.329 -1343.7453 -1343.7453 1724000 -9108.6119 -9108.6119 -9256.8941 -9256.8941 286.86182 286.86182 95322.111 95322.111 -1885.4985 -1885.4985 Loop time of 18.844 on 1 procs for 1000 steps with 4000 atoms Performance: 4.585 ns/day, 5.234 hours/ns, 53.067 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.63 | 18.63 | 18.63 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044035 | 0.044035 | 0.044035 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15114 | 0.15114 | 0.15114 | 0.0 | 0.80 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550064 ave 550064 max 550064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550064 Ave neighs/atom = 137.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135100642868, Press = 0.626163800398061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1724000 -9108.6119 -9108.6119 -9256.8941 -9256.8941 286.86182 286.86182 95322.111 95322.111 -1885.4985 -1885.4985 1725000 -9111.418 -9111.418 -9260.071 -9260.071 287.57944 287.57944 95273.388 95273.388 -857.94855 -857.94855 Loop time of 19.5662 on 1 procs for 1000 steps with 4000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.108 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.348 | 19.348 | 19.348 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044766 | 0.044766 | 0.044766 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15367 | 0.15367 | 0.15367 | 0.0 | 0.79 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549636 ave 549636 max 549636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549636 Ave neighs/atom = 137.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133944001224, Press = 0.626029899107142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1725000 -9111.418 -9111.418 -9260.071 -9260.071 287.57944 287.57944 95273.388 95273.388 -857.94855 -857.94855 1726000 -9105.6994 -9105.6994 -9259.028 -9259.028 296.62453 296.62453 95314.658 95314.658 -2780.2631 -2780.2631 Loop time of 18.5262 on 1 procs for 1000 steps with 4000 atoms Performance: 4.664 ns/day, 5.146 hours/ns, 53.977 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.314 | 18.314 | 18.314 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04332 | 0.04332 | 0.04332 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14966 | 0.14966 | 0.14966 | 0.0 | 0.81 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550256 ave 550256 max 550256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550256 Ave neighs/atom = 137.564 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13339412723, Press = 0.630845433216285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1726000 -9105.6994 -9105.6994 -9259.028 -9259.028 296.62453 296.62453 95314.658 95314.658 -2780.2631 -2780.2631 1727000 -9102.8993 -9102.8993 -9255.5859 -9255.5859 295.38255 295.38255 95288.92 95288.92 -1544.0891 -1544.0891 Loop time of 18.9422 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.792 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.728 | 18.728 | 18.728 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043933 | 0.043933 | 0.043933 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.80 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549556 ave 549556 max 549556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549556 Ave neighs/atom = 137.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133460338022, Press = 0.620015954907904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1727000 -9102.8993 -9102.8993 -9255.5859 -9255.5859 295.38255 295.38255 95288.92 95288.92 -1544.0891 -1544.0891 1728000 -9109.0239 -9109.0239 -9259.6936 -9259.6936 291.48081 291.48081 95248.116 95248.116 1704.6072 1704.6072 Loop time of 19.0254 on 1 procs for 1000 steps with 4000 atoms Performance: 4.541 ns/day, 5.285 hours/ns, 52.561 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.811 | 18.811 | 18.811 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044048 | 0.044048 | 0.044048 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.80 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549966 ave 549966 max 549966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549966 Ave neighs/atom = 137.492 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134447038519, Press = 0.620991199558271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1728000 -9109.0239 -9109.0239 -9259.6936 -9259.6936 291.48081 291.48081 95248.116 95248.116 1704.6072 1704.6072 1729000 -9102.5285 -9102.5285 -9254.273 -9254.273 293.56004 293.56004 95301.584 95301.584 -3074.6831 -3074.6831 Loop time of 18.4619 on 1 procs for 1000 steps with 4000 atoms Performance: 4.680 ns/day, 5.128 hours/ns, 54.166 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.25 | 18.25 | 18.25 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043398 | 0.043398 | 0.043398 | 0.0 | 0.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.1496 | 0.1496 | 0.1496 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550120 ave 550120 max 550120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550120 Ave neighs/atom = 137.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13517612393, Press = 0.601636775675737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1729000 -9102.5285 -9102.5285 -9254.273 -9254.273 293.56004 293.56004 95301.584 95301.584 -3074.6831 -3074.6831 1730000 -9107.8554 -9107.8554 -9259.5721 -9259.5721 293.50614 293.50614 95312.863 95312.863 -3438.463 -3438.463 Loop time of 19.0003 on 1 procs for 1000 steps with 4000 atoms Performance: 4.547 ns/day, 5.278 hours/ns, 52.631 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.786 | 18.786 | 18.786 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043897 | 0.043897 | 0.043897 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15158 | 0.15158 | 0.15158 | 0.0 | 0.80 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549692 ave 549692 max 549692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549692 Ave neighs/atom = 137.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135549500673, Press = 0.61093004331999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1730000 -9107.8554 -9107.8554 -9259.5721 -9259.5721 293.50614 293.50614 95312.863 95312.863 -3438.463 -3438.463 1731000 -9114.5025 -9114.5025 -9260.2378 -9260.2378 281.93482 281.93482 95281.031 95281.031 -1734.729 -1734.729 Loop time of 18.6358 on 1 procs for 1000 steps with 4000 atoms Performance: 4.636 ns/day, 5.177 hours/ns, 53.660 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.423 | 18.423 | 18.423 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043552 | 0.043552 | 0.043552 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14978 | 0.14978 | 0.14978 | 0.0 | 0.80 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549646 ave 549646 max 549646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549646 Ave neighs/atom = 137.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135251941037, Press = 0.62749236807327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1731000 -9114.5025 -9114.5025 -9260.2378 -9260.2378 281.93482 281.93482 95281.031 95281.031 -1734.729 -1734.729 1732000 -9105.335 -9105.335 -9258.2053 -9258.2053 295.73794 295.73794 95322.757 95322.757 610.18982 610.18982 Loop time of 18.8588 on 1 procs for 1000 steps with 4000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.026 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.646 | 18.646 | 18.646 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043732 | 0.043732 | 0.043732 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15035 | 0.15035 | 0.15035 | 0.0 | 0.80 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549894 ave 549894 max 549894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549894 Ave neighs/atom = 137.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134856654488, Press = 0.629130017861477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1732000 -9105.335 -9105.335 -9258.2053 -9258.2053 295.73794 295.73794 95322.757 95322.757 610.18982 610.18982 1733000 -9107.2955 -9107.2955 -9260.8442 -9260.8442 297.05029 297.05029 95254.651 95254.651 1621.7219 1621.7219 Loop time of 18.441 on 1 procs for 1000 steps with 4000 atoms Performance: 4.685 ns/day, 5.123 hours/ns, 54.227 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.23 | 18.23 | 18.23 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043099 | 0.043099 | 0.043099 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14949 | 0.14949 | 0.14949 | 0.0 | 0.81 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549448 ave 549448 max 549448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549448 Ave neighs/atom = 137.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134486490715, Press = 0.614582347710132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1733000 -9107.2955 -9107.2955 -9260.8442 -9260.8442 297.05029 297.05029 95254.651 95254.651 1621.7219 1621.7219 1734000 -9108.8041 -9108.8041 -9260.6937 -9260.6937 293.84083 293.84083 95294.333 95294.333 2177.4497 2177.4497 Loop time of 18.9208 on 1 procs for 1000 steps with 4000 atoms Performance: 4.566 ns/day, 5.256 hours/ns, 52.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.707 | 18.707 | 18.707 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043885 | 0.043885 | 0.043885 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15067 | 0.15067 | 0.15067 | 0.0 | 0.80 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549920 ave 549920 max 549920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549920 Ave neighs/atom = 137.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133414286756, Press = 0.616033285246539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1734000 -9108.8041 -9108.8041 -9260.6937 -9260.6937 293.84083 293.84083 95294.333 95294.333 2177.4497 2177.4497 1735000 -9107.9175 -9107.9175 -9261.2721 -9261.2721 296.67486 296.67486 95254.331 95254.331 1817.5336 1817.5336 Loop time of 18.7463 on 1 procs for 1000 steps with 4000 atoms Performance: 4.609 ns/day, 5.207 hours/ns, 53.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.534 | 18.534 | 18.534 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043278 | 0.043278 | 0.043278 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.80 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549892 ave 549892 max 549892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549892 Ave neighs/atom = 137.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133284287144, Press = 0.623594235278477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1735000 -9107.9175 -9107.9175 -9261.2721 -9261.2721 296.67486 296.67486 95254.331 95254.331 1817.5336 1817.5336 1736000 -9109.8952 -9109.8952 -9260.2365 -9260.2365 290.84536 290.84536 95288.389 95288.389 211.34982 211.34982 Loop time of 18.888 on 1 procs for 1000 steps with 4000 atoms Performance: 4.574 ns/day, 5.247 hours/ns, 52.944 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.673 | 18.673 | 18.673 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044047 | 0.044047 | 0.044047 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15133 | 0.15133 | 0.15133 | 0.0 | 0.80 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550260 ave 550260 max 550260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550260 Ave neighs/atom = 137.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133320351347, Press = 0.608683815054883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1736000 -9109.8952 -9109.8952 -9260.2365 -9260.2365 290.84536 290.84536 95288.389 95288.389 211.34982 211.34982 1737000 -9108.7871 -9108.7871 -9258.8215 -9258.8215 290.25172 290.25172 95304.113 95304.113 -1211.215 -1211.215 Loop time of 18.5518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.153 hours/ns, 53.903 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.34 | 18.34 | 18.34 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043647 | 0.043647 | 0.043647 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14952 | 0.14952 | 0.14952 | 0.0 | 0.81 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549880 ave 549880 max 549880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549880 Ave neighs/atom = 137.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134038025159, Press = 0.621611242202697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1737000 -9108.7871 -9108.7871 -9258.8215 -9258.8215 290.25172 290.25172 95304.113 95304.113 -1211.215 -1211.215 1738000 -9105.0016 -9105.0016 -9256.9921 -9256.9921 294.03586 294.03586 95283.173 95283.173 -2362.4551 -2362.4551 Loop time of 19.1667 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.952 | 18.952 | 18.952 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043852 | 0.043852 | 0.043852 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15137 | 0.15137 | 0.15137 | 0.0 | 0.79 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549812 ave 549812 max 549812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549812 Ave neighs/atom = 137.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133882298041, Press = 0.611870459396585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1738000 -9105.0016 -9105.0016 -9256.9921 -9256.9921 294.03586 294.03586 95283.173 95283.173 -2362.4551 -2362.4551 1739000 -9109.7196 -9109.7196 -9262.1274 -9262.1274 294.84317 294.84317 95367.828 95367.828 -1477.4775 -1477.4775 Loop time of 18.9364 on 1 procs for 1000 steps with 4000 atoms Performance: 4.563 ns/day, 5.260 hours/ns, 52.808 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.723 | 18.723 | 18.723 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04352 | 0.04352 | 0.04352 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15087 | 0.15087 | 0.15087 | 0.0 | 0.80 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549834 ave 549834 max 549834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549834 Ave neighs/atom = 137.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13445002557, Press = 0.599717289017836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1739000 -9109.7196 -9109.7196 -9262.1274 -9262.1274 294.84317 294.84317 95367.828 95367.828 -1477.4775 -1477.4775 1740000 -9103.007 -9103.007 -9256.7743 -9256.7743 297.47325 297.47325 95334.466 95334.466 1220.6577 1220.6577 Loop time of 17.9194 on 1 procs for 1000 steps with 4000 atoms Performance: 4.822 ns/day, 4.978 hours/ns, 55.805 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.711 | 17.711 | 17.711 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042532 | 0.042532 | 0.042532 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.82 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549490 ave 549490 max 549490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549490 Ave neighs/atom = 137.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1354653359, Press = 0.610346001332263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1740000 -9103.007 -9103.007 -9256.7743 -9256.7743 297.47325 297.47325 95334.466 95334.466 1220.6577 1220.6577 1741000 -9108.6578 -9108.6578 -9259.3495 -9259.3495 291.52341 291.52341 95266.918 95266.918 100.82918 100.82918 Loop time of 18.7858 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.232 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.573 | 18.573 | 18.573 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043824 | 0.043824 | 0.043824 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15001 | 0.15001 | 0.15001 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549530 ave 549530 max 549530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549530 Ave neighs/atom = 137.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135563339307, Press = 0.612649181626596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1741000 -9108.6578 -9108.6578 -9259.3495 -9259.3495 291.52341 291.52341 95266.918 95266.918 100.82918 100.82918 1742000 -9113.2452 -9113.2452 -9263.2599 -9263.2599 290.21368 290.21368 95337.62 95337.62 1048.3048 1048.3048 Loop time of 19.0164 on 1 procs for 1000 steps with 4000 atoms Performance: 4.543 ns/day, 5.282 hours/ns, 52.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.803 | 18.803 | 18.803 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043792 | 0.043792 | 0.043792 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15089 | 0.15089 | 0.15089 | 0.0 | 0.79 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550166 ave 550166 max 550166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550166 Ave neighs/atom = 137.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135219740007, Press = 0.599160181966334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1742000 -9113.2452 -9113.2452 -9263.2599 -9263.2599 290.21368 290.21368 95337.62 95337.62 1048.3048 1048.3048 1743000 -9105.8012 -9105.8012 -9256.6789 -9256.6789 291.88317 291.88317 95305.161 95305.161 -250.02029 -250.02029 Loop time of 19.2 on 1 procs for 1000 steps with 4000 atoms Performance: 4.500 ns/day, 5.333 hours/ns, 52.083 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.983 | 18.983 | 18.983 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044302 | 0.044302 | 0.044302 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15301 | 0.15301 | 0.15301 | 0.0 | 0.80 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549692 ave 549692 max 549692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549692 Ave neighs/atom = 137.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134235962131, Press = 0.605158772342433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1743000 -9105.8012 -9105.8012 -9256.6789 -9256.6789 291.88317 291.88317 95305.161 95305.161 -250.02029 -250.02029 1744000 -9106.505 -9106.505 -9261.2836 -9261.2836 299.42966 299.42966 95352.182 95352.182 -339.93999 -339.93999 Loop time of 19.2125 on 1 procs for 1000 steps with 4000 atoms Performance: 4.497 ns/day, 5.337 hours/ns, 52.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.997 | 18.997 | 18.997 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044595 | 0.044595 | 0.044595 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15141 | 0.15141 | 0.15141 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549544 ave 549544 max 549544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549544 Ave neighs/atom = 137.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133773190374, Press = 0.608816934739168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1744000 -9106.505 -9106.505 -9261.2836 -9261.2836 299.42966 299.42966 95352.182 95352.182 -339.93999 -339.93999 1745000 -9104.788 -9104.788 -9258.3056 -9258.3056 296.99024 296.99024 95314.167 95314.167 -1814.3311 -1814.3311 Loop time of 19.5697 on 1 procs for 1000 steps with 4000 atoms Performance: 4.415 ns/day, 5.436 hours/ns, 51.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.352 | 19.352 | 19.352 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044592 | 0.044592 | 0.044592 | 0.0 | 0.23 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15342 | 0.15342 | 0.15342 | 0.0 | 0.78 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549462 ave 549462 max 549462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549462 Ave neighs/atom = 137.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133156231717, Press = 0.611133545308957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1745000 -9104.788 -9104.788 -9258.3056 -9258.3056 296.99024 296.99024 95314.167 95314.167 -1814.3311 -1814.3311 1746000 -9107.8738 -9107.8738 -9260.6804 -9260.6804 295.61473 295.61473 95293.852 95293.852 1637.2578 1637.2578 Loop time of 17.8564 on 1 procs for 1000 steps with 4000 atoms Performance: 4.839 ns/day, 4.960 hours/ns, 56.002 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.648 | 17.648 | 17.648 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042577 | 0.042577 | 0.042577 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14711 | 0.14711 | 0.14711 | 0.0 | 0.82 Other | | 0.01833 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549680 ave 549680 max 549680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549680 Ave neighs/atom = 137.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133148909261, Press = 0.605712355012442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1746000 -9107.8738 -9107.8738 -9260.6804 -9260.6804 295.61473 295.61473 95293.852 95293.852 1637.2578 1637.2578 1747000 -9110.3093 -9110.3093 -9260.0408 -9260.0408 289.66587 289.66587 95274.996 95274.996 -174.15231 -174.15231 Loop time of 18.7162 on 1 procs for 1000 steps with 4000 atoms Performance: 4.616 ns/day, 5.199 hours/ns, 53.430 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.504 | 18.504 | 18.504 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043097 | 0.043097 | 0.043097 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15047 | 0.15047 | 0.15047 | 0.0 | 0.80 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549896 ave 549896 max 549896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549896 Ave neighs/atom = 137.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13315885053, Press = 0.601089043249785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1747000 -9110.3093 -9110.3093 -9260.0408 -9260.0408 289.66587 289.66587 95274.996 95274.996 -174.15231 -174.15231 1748000 -9108.0886 -9108.0886 -9259.1014 -9259.1014 292.14461 292.14461 95291.59 95291.59 1394.6004 1394.6004 Loop time of 18.7134 on 1 procs for 1000 steps with 4000 atoms Performance: 4.617 ns/day, 5.198 hours/ns, 53.438 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.5 | 18.5 | 18.5 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043871 | 0.043871 | 0.043871 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1501 | 0.1501 | 0.1501 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549840 ave 549840 max 549840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549840 Ave neighs/atom = 137.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133752993044, Press = 0.604539702783904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1748000 -9108.0886 -9108.0886 -9259.1014 -9259.1014 292.14461 292.14461 95291.59 95291.59 1394.6004 1394.6004 1749000 -9104.3162 -9104.3162 -9257.0375 -9257.0375 295.44973 295.44973 95350.253 95350.253 -1462.6669 -1462.6669 Loop time of 19.2711 on 1 procs for 1000 steps with 4000 atoms Performance: 4.483 ns/day, 5.353 hours/ns, 51.891 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.056 | 19.056 | 19.056 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043725 | 0.043725 | 0.043725 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1525 | 0.1525 | 0.1525 | 0.0 | 0.79 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549724 ave 549724 max 549724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549724 Ave neighs/atom = 137.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134865999449, Press = 0.612377417973446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1749000 -9104.3162 -9104.3162 -9257.0375 -9257.0375 295.44973 295.44973 95350.253 95350.253 -1462.6669 -1462.6669 1750000 -9106.0528 -9106.0528 -9257.8824 -9257.8824 293.72471 293.72471 95309.854 95309.854 -300.66838 -300.66838 Loop time of 18.6474 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.627 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.435 | 18.435 | 18.435 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043445 | 0.043445 | 0.043445 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.80 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549672 ave 549672 max 549672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549672 Ave neighs/atom = 137.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135078630446, Press = 0.583860301726218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1750000 -9106.0528 -9106.0528 -9257.8824 -9257.8824 293.72471 293.72471 95309.854 95309.854 -300.66838 -300.66838 1751000 -9110.9611 -9110.9611 -9261.5919 -9261.5919 291.40562 291.40562 95349.775 95349.775 -1180.4333 -1180.4333 Loop time of 19.2448 on 1 procs for 1000 steps with 4000 atoms Performance: 4.490 ns/day, 5.346 hours/ns, 51.962 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.029 | 19.029 | 19.029 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043923 | 0.043923 | 0.043923 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1525 | 0.1525 | 0.1525 | 0.0 | 0.79 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549726 ave 549726 max 549726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549726 Ave neighs/atom = 137.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134996927025, Press = 0.584269055159217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1751000 -9110.9611 -9110.9611 -9261.5919 -9261.5919 291.40562 291.40562 95349.775 95349.775 -1180.4333 -1180.4333 1752000 -9108.9542 -9108.9542 -9260.9107 -9260.9107 293.97021 293.97021 95286.213 95286.213 457.01777 457.01777 Loop time of 18.8612 on 1 procs for 1000 steps with 4000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.019 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.648 | 18.648 | 18.648 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044082 | 0.044082 | 0.044082 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.80 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549856 ave 549856 max 549856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549856 Ave neighs/atom = 137.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134660467402, Press = 0.607968578917356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1752000 -9108.9542 -9108.9542 -9260.9107 -9260.9107 293.97021 293.97021 95286.213 95286.213 457.01777 457.01777 1753000 -9105.7819 -9105.7819 -9258.59 -9258.59 295.61771 295.61771 95309.993 95309.993 -739.816 -739.816 Loop time of 18.2239 on 1 procs for 1000 steps with 4000 atoms Performance: 4.741 ns/day, 5.062 hours/ns, 54.873 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.001 | 18.001 | 18.001 | 0.0 | 98.77 Neigh | 0.013177 | 0.013177 | 0.013177 | 0.0 | 0.07 Comm | 0.043089 | 0.043089 | 0.043089 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14835 | 0.14835 | 0.14835 | 0.0 | 0.81 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550036 ave 550036 max 550036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550036 Ave neighs/atom = 137.509 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13370032062, Press = 0.598602157832772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1753000 -9105.7819 -9105.7819 -9258.59 -9258.59 295.61771 295.61771 95309.993 95309.993 -739.816 -739.816 1754000 -9111.2297 -9111.2297 -9262.086 -9262.086 291.84175 291.84175 95288.633 95288.633 1784.13 1784.13 Loop time of 18.2758 on 1 procs for 1000 steps with 4000 atoms Performance: 4.728 ns/day, 5.077 hours/ns, 54.717 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.065 | 18.065 | 18.065 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042734 | 0.042734 | 0.042734 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.82 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549694 ave 549694 max 549694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549694 Ave neighs/atom = 137.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133024229947, Press = 0.60711436194232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1754000 -9111.2297 -9111.2297 -9262.086 -9262.086 291.84175 291.84175 95288.633 95288.633 1784.13 1784.13 1755000 -9107.7087 -9107.7087 -9259.541 -9259.541 293.72988 293.72988 95248.828 95248.828 -418.18811 -418.18811 Loop time of 18.8482 on 1 procs for 1000 steps with 4000 atoms Performance: 4.584 ns/day, 5.236 hours/ns, 53.055 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.635 | 18.635 | 18.635 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043586 | 0.043586 | 0.043586 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.80 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549868 ave 549868 max 549868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549868 Ave neighs/atom = 137.467 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133770878535, Press = 0.60688383543121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1755000 -9107.7087 -9107.7087 -9259.541 -9259.541 293.72988 293.72988 95248.828 95248.828 -418.18811 -418.18811 1756000 -9103.4417 -9103.4417 -9256.9445 -9256.9445 296.9616 296.9616 95335.124 95335.124 1932.3085 1932.3085 Loop time of 18.5289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.663 ns/day, 5.147 hours/ns, 53.970 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.316 | 18.316 | 18.316 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043524 | 0.043524 | 0.043524 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15058 | 0.15058 | 0.15058 | 0.0 | 0.81 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550014 ave 550014 max 550014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550014 Ave neighs/atom = 137.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133926727511, Press = 0.60272159255021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1756000 -9103.4417 -9103.4417 -9256.9445 -9256.9445 296.9616 296.9616 95335.124 95335.124 1932.3085 1932.3085 1757000 -9109.0161 -9109.0161 -9258.5463 -9258.5463 289.27634 289.27634 95297.275 95297.275 306.19848 306.19848 Loop time of 19.5399 on 1 procs for 1000 steps with 4000 atoms Performance: 4.422 ns/day, 5.428 hours/ns, 51.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.323 | 19.323 | 19.323 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044734 | 0.044734 | 0.044734 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15294 | 0.15294 | 0.15294 | 0.0 | 0.78 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549624 ave 549624 max 549624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549624 Ave neighs/atom = 137.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134983539261, Press = 0.592474378630099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1757000 -9109.0161 -9109.0161 -9258.5463 -9258.5463 289.27634 289.27634 95297.275 95297.275 306.19848 306.19848 1758000 -9110.079 -9110.079 -9259.7063 -9259.7063 289.46414 289.46414 95346.552 95346.552 574.27295 574.27295 Loop time of 19.4255 on 1 procs for 1000 steps with 4000 atoms Performance: 4.448 ns/day, 5.396 hours/ns, 51.479 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.19 | 19.19 | 19.19 | 0.0 | 98.79 Neigh | 0.019113 | 0.019113 | 0.019113 | 0.0 | 0.10 Comm | 0.044599 | 0.044599 | 0.044599 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15271 | 0.15271 | 0.15271 | 0.0 | 0.79 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549680 ave 549680 max 549680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549680 Ave neighs/atom = 137.42 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134691878712, Press = 0.613760286727524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1758000 -9110.079 -9110.079 -9259.7063 -9259.7063 289.46414 289.46414 95346.552 95346.552 574.27295 574.27295 1759000 -9111.5208 -9111.5208 -9260.2146 -9260.2146 287.65826 287.65826 95337.371 95337.371 -2847.8811 -2847.8811 Loop time of 19.3759 on 1 procs for 1000 steps with 4000 atoms Performance: 4.459 ns/day, 5.382 hours/ns, 51.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.158 | 19.158 | 19.158 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044585 | 0.044585 | 0.044585 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15362 | 0.15362 | 0.15362 | 0.0 | 0.79 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549398 ave 549398 max 549398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549398 Ave neighs/atom = 137.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134432582918, Press = 0.594290037890643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1759000 -9111.5208 -9111.5208 -9260.2146 -9260.2146 287.65826 287.65826 95337.371 95337.371 -2847.8811 -2847.8811 1760000 -9109.8764 -9109.8764 -9258.4506 -9258.4506 287.42678 287.42678 95231.238 95231.238 725.18416 725.18416 Loop time of 19.0319 on 1 procs for 1000 steps with 4000 atoms Performance: 4.540 ns/day, 5.287 hours/ns, 52.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.818 | 18.818 | 18.818 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043527 | 0.043527 | 0.043527 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1515 | 0.1515 | 0.1515 | 0.0 | 0.80 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549552 ave 549552 max 549552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549552 Ave neighs/atom = 137.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134369386269, Press = 0.597989741151795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1760000 -9109.8764 -9109.8764 -9258.4506 -9258.4506 287.42678 287.42678 95231.238 95231.238 725.18416 725.18416 1761000 -9108.6588 -9108.6588 -9259.2322 -9259.2322 291.2944 291.2944 95345.66 95345.66 2553.5705 2553.5705 Loop time of 19.5067 on 1 procs for 1000 steps with 4000 atoms Performance: 4.429 ns/day, 5.419 hours/ns, 51.265 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.29 | 19.29 | 19.29 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044317 | 0.044317 | 0.044317 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15325 | 0.15325 | 0.15325 | 0.0 | 0.79 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550216 ave 550216 max 550216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550216 Ave neighs/atom = 137.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134866628072, Press = 0.587915212330391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1761000 -9108.6588 -9108.6588 -9259.2322 -9259.2322 291.2944 291.2944 95345.66 95345.66 2553.5705 2553.5705 1762000 -9104.4076 -9104.4076 -9258.9351 -9258.9351 298.94388 298.94388 95328.322 95328.322 231.51089 231.51089 Loop time of 19.1838 on 1 procs for 1000 steps with 4000 atoms Performance: 4.504 ns/day, 5.329 hours/ns, 52.127 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.95 | 18.95 | 18.95 | 0.0 | 98.78 Neigh | 0.018881 | 0.018881 | 0.018881 | 0.0 | 0.10 Comm | 0.044369 | 0.044369 | 0.044369 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15152 | 0.15152 | 0.15152 | 0.0 | 0.79 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550224 ave 550224 max 550224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550224 Ave neighs/atom = 137.556 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135848874318, Press = 0.599760863001626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1762000 -9104.4076 -9104.4076 -9258.9351 -9258.9351 298.94388 298.94388 95328.322 95328.322 231.51089 231.51089 1763000 -9110.1549 -9110.1549 -9261.0415 -9261.0415 291.90039 291.90039 95361.844 95361.844 -169.16652 -169.16652 Loop time of 18.8538 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.040 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.641 | 18.641 | 18.641 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043736 | 0.043736 | 0.043736 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15047 | 0.15047 | 0.15047 | 0.0 | 0.80 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549432 ave 549432 max 549432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549432 Ave neighs/atom = 137.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136232668286, Press = 0.596589988483163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1763000 -9110.1549 -9110.1549 -9261.0415 -9261.0415 291.90039 291.90039 95361.844 95361.844 -169.16652 -169.16652 1764000 -9103.9669 -9103.9669 -9256.9947 -9256.9947 296.04262 296.04262 95351.276 95351.276 -1802.196 -1802.196 Loop time of 19.8224 on 1 procs for 1000 steps with 4000 atoms Performance: 4.359 ns/day, 5.506 hours/ns, 50.448 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.604 | 19.604 | 19.604 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044748 | 0.044748 | 0.044748 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1545 | 0.1545 | 0.1545 | 0.0 | 0.78 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549700 ave 549700 max 549700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549700 Ave neighs/atom = 137.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13711124279, Press = 0.586925007227549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1764000 -9103.9669 -9103.9669 -9256.9947 -9256.9947 296.04262 296.04262 95351.276 95351.276 -1802.196 -1802.196 1765000 -9109.5664 -9109.5664 -9258.3335 -9258.3335 287.79988 287.79988 95320.746 95320.746 4.803717 4.803717 Loop time of 18.7919 on 1 procs for 1000 steps with 4000 atoms Performance: 4.598 ns/day, 5.220 hours/ns, 53.214 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.566 | 18.566 | 18.566 | 0.0 | 98.80 Neigh | 0.013339 | 0.013339 | 0.013339 | 0.0 | 0.07 Comm | 0.043762 | 0.043762 | 0.043762 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15027 | 0.15027 | 0.15027 | 0.0 | 0.80 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548890 ave 548890 max 548890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548890 Ave neighs/atom = 137.222 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137127902735, Press = 0.593706928600409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1765000 -9109.5664 -9109.5664 -9258.3335 -9258.3335 287.79988 287.79988 95320.746 95320.746 4.803717 4.803717 1766000 -9114.0982 -9114.0982 -9263.8591 -9263.8591 289.7226 289.7226 95309.376 95309.376 848.43769 848.43769 Loop time of 19.2294 on 1 procs for 1000 steps with 4000 atoms Performance: 4.493 ns/day, 5.342 hours/ns, 52.004 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.015 | 19.015 | 19.015 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043863 | 0.043863 | 0.043863 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15174 | 0.15174 | 0.15174 | 0.0 | 0.79 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549552 ave 549552 max 549552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549552 Ave neighs/atom = 137.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136988303906, Press = 0.614653838879864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1766000 -9114.0982 -9114.0982 -9263.8591 -9263.8591 289.7226 289.7226 95309.376 95309.376 848.43769 848.43769 1767000 -9107.2986 -9107.2986 -9259.7933 -9259.7933 295.01119 295.01119 95374.8 95374.8 562.68099 562.68099 Loop time of 18.9094 on 1 procs for 1000 steps with 4000 atoms Performance: 4.569 ns/day, 5.253 hours/ns, 52.884 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.695 | 18.695 | 18.695 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043683 | 0.043683 | 0.043683 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15135 | 0.15135 | 0.15135 | 0.0 | 0.80 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549588 ave 549588 max 549588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549588 Ave neighs/atom = 137.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136009389055, Press = 0.601673519520161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1767000 -9107.2986 -9107.2986 -9259.7933 -9259.7933 295.01119 295.01119 95374.8 95374.8 562.68099 562.68099 1768000 -9111.5929 -9111.5929 -9260.994 -9260.994 289.02662 289.02662 95312.028 95312.028 1276.074 1276.074 Loop time of 19.089 on 1 procs for 1000 steps with 4000 atoms Performance: 4.526 ns/day, 5.303 hours/ns, 52.386 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.874 | 18.874 | 18.874 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043832 | 0.043832 | 0.043832 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15206 | 0.15206 | 0.15206 | 0.0 | 0.80 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549456 ave 549456 max 549456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549456 Ave neighs/atom = 137.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135934997034, Press = 0.594859663167894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1768000 -9111.5929 -9111.5929 -9260.994 -9260.994 289.02662 289.02662 95312.028 95312.028 1276.074 1276.074 1769000 -9102.7614 -9102.7614 -9257.0419 -9257.0419 298.46601 298.46601 95338.15 95338.15 -696.54184 -696.54184 Loop time of 18.9817 on 1 procs for 1000 steps with 4000 atoms Performance: 4.552 ns/day, 5.273 hours/ns, 52.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.768 | 18.768 | 18.768 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043814 | 0.043814 | 0.043814 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15126 | 0.15126 | 0.15126 | 0.0 | 0.80 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549846 ave 549846 max 549846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549846 Ave neighs/atom = 137.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136744417324, Press = 0.598734552305125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1769000 -9102.7614 -9102.7614 -9257.0419 -9257.0419 298.46601 298.46601 95338.15 95338.15 -696.54184 -696.54184 1770000 -9111.7464 -9111.7464 -9260.3937 -9260.3937 287.56839 287.56839 95405.123 95405.123 -3669.508 -3669.508 Loop time of 17.797 on 1 procs for 1000 steps with 4000 atoms Performance: 4.855 ns/day, 4.944 hours/ns, 56.189 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.589 | 17.589 | 17.589 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042154 | 0.042154 | 0.042154 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14723 | 0.14723 | 0.14723 | 0.0 | 0.83 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549766 ave 549766 max 549766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549766 Ave neighs/atom = 137.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137219374998, Press = 0.582330709162919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1770000 -9111.7464 -9111.7464 -9260.3937 -9260.3937 287.56839 287.56839 95405.123 95405.123 -3669.508 -3669.508 1771000 -9111.6027 -9111.6027 -9263.3647 -9263.3647 293.59387 293.59387 95362.393 95362.393 -1161.8269 -1161.8269 Loop time of 18.8926 on 1 procs for 1000 steps with 4000 atoms Performance: 4.573 ns/day, 5.248 hours/ns, 52.931 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.679 | 18.679 | 18.679 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043682 | 0.043682 | 0.043682 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15062 | 0.15062 | 0.15062 | 0.0 | 0.80 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548944 ave 548944 max 548944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548944 Ave neighs/atom = 137.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136759965023, Press = 0.584042470905869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1771000 -9111.6027 -9111.6027 -9263.3647 -9263.3647 293.59387 293.59387 95362.393 95362.393 -1161.8269 -1161.8269 1772000 -9109.8905 -9109.8905 -9263.0508 -9263.0508 296.29893 296.29893 95345.969 95345.969 -3015.4995 -3015.4995 Loop time of 19.0129 on 1 procs for 1000 steps with 4000 atoms Performance: 4.544 ns/day, 5.281 hours/ns, 52.596 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.799 | 18.799 | 18.799 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043851 | 0.043851 | 0.043851 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15114 | 0.15114 | 0.15114 | 0.0 | 0.79 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549086 ave 549086 max 549086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549086 Ave neighs/atom = 137.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135671689362, Press = 0.584259646498212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1772000 -9109.8905 -9109.8905 -9263.0508 -9263.0508 296.29893 296.29893 95345.969 95345.969 -3015.4995 -3015.4995 1773000 -9112.7739 -9112.7739 -9260.2126 -9260.2126 285.23017 285.23017 95368.483 95368.483 -2454.939 -2454.939 Loop time of 18.0466 on 1 procs for 1000 steps with 4000 atoms Performance: 4.788 ns/day, 5.013 hours/ns, 55.412 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.838 | 17.838 | 17.838 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042891 | 0.042891 | 0.042891 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14751 | 0.14751 | 0.14751 | 0.0 | 0.82 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549362 ave 549362 max 549362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549362 Ave neighs/atom = 137.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135562486994, Press = 0.588877798160344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1773000 -9112.7739 -9112.7739 -9260.2126 -9260.2126 285.23017 285.23017 95368.483 95368.483 -2454.939 -2454.939 1774000 -9110.3093 -9110.3093 -9262.4079 -9262.4079 294.24493 294.24493 95348.06 95348.06 -466.34694 -466.34694 Loop time of 18.9324 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.259 hours/ns, 52.820 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.718 | 18.718 | 18.718 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04355 | 0.04355 | 0.04355 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15144 | 0.15144 | 0.15144 | 0.0 | 0.80 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549358 ave 549358 max 549358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549358 Ave neighs/atom = 137.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135958138244, Press = 0.59386466262208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1774000 -9110.3093 -9110.3093 -9262.4079 -9262.4079 294.24493 294.24493 95348.06 95348.06 -466.34694 -466.34694 1775000 -9107.5246 -9107.5246 -9261.4902 -9261.4902 297.85687 297.85687 95443.726 95443.726 -3887.5159 -3887.5159 Loop time of 17.7324 on 1 procs for 1000 steps with 4000 atoms Performance: 4.872 ns/day, 4.926 hours/ns, 56.394 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.525 | 17.525 | 17.525 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042282 | 0.042282 | 0.042282 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.83 Other | | 0.01829 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549462 ave 549462 max 549462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549462 Ave neighs/atom = 137.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135483176419, Press = 0.573012522935206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1775000 -9107.5246 -9107.5246 -9261.4902 -9261.4902 297.85687 297.85687 95443.726 95443.726 -3887.5159 -3887.5159 1776000 -9114.9362 -9114.9362 -9264.4191 -9264.4191 289.18485 289.18485 95379.542 95379.542 -1260.2572 -1260.2572 Loop time of 18.7947 on 1 procs for 1000 steps with 4000 atoms Performance: 4.597 ns/day, 5.221 hours/ns, 53.206 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.568 | 18.568 | 18.568 | 0.0 | 98.80 Neigh | 0.013497 | 0.013497 | 0.013497 | 0.0 | 0.07 Comm | 0.043897 | 0.043897 | 0.043897 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.80 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549050 ave 549050 max 549050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549050 Ave neighs/atom = 137.262 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135536794028, Press = 0.58656209560866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1776000 -9114.9362 -9114.9362 -9264.4191 -9264.4191 289.18485 289.18485 95379.542 95379.542 -1260.2572 -1260.2572 1777000 -9109.5363 -9109.5363 -9263.6212 -9263.6212 298.08752 298.08752 95343.432 95343.432 -1582.2406 -1582.2406 Loop time of 18.8002 on 1 procs for 1000 steps with 4000 atoms Performance: 4.596 ns/day, 5.222 hours/ns, 53.191 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.586 | 18.586 | 18.586 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043705 | 0.043705 | 0.043705 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1515 | 0.1515 | 0.1515 | 0.0 | 0.81 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549128 ave 549128 max 549128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549128 Ave neighs/atom = 137.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134438824086, Press = 0.59149815224997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1777000 -9109.5363 -9109.5363 -9263.6212 -9263.6212 298.08752 298.08752 95343.432 95343.432 -1582.2406 -1582.2406 1778000 -9115.823 -9115.823 -9263.2566 -9263.2566 285.22024 285.22024 95317.805 95317.805 503.41332 503.41332 Loop time of 18.3446 on 1 procs for 1000 steps with 4000 atoms Performance: 4.710 ns/day, 5.096 hours/ns, 54.512 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.135 | 18.135 | 18.135 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043078 | 0.043078 | 0.043078 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14834 | 0.14834 | 0.14834 | 0.0 | 0.81 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549778 ave 549778 max 549778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549778 Ave neighs/atom = 137.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133862351594, Press = 0.611421797620083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1778000 -9115.823 -9115.823 -9263.2566 -9263.2566 285.22024 285.22024 95317.805 95317.805 503.41332 503.41332 1779000 -9108.9826 -9108.9826 -9262.0618 -9262.0618 296.1421 296.1421 95359.251 95359.251 -1192.9722 -1192.9722 Loop time of 18.3716 on 1 procs for 1000 steps with 4000 atoms Performance: 4.703 ns/day, 5.103 hours/ns, 54.432 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.16 | 18.16 | 18.16 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04341 | 0.04341 | 0.04341 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14894 | 0.14894 | 0.14894 | 0.0 | 0.81 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549802 ave 549802 max 549802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549802 Ave neighs/atom = 137.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133268661315, Press = 0.58886412127099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1779000 -9108.9826 -9108.9826 -9262.0618 -9262.0618 296.1421 296.1421 95359.251 95359.251 -1192.9722 -1192.9722 1780000 -9107.7826 -9107.7826 -9260.5133 -9260.5133 295.46804 295.46804 95434.959 95434.959 -1239.6929 -1239.6929 Loop time of 18.1642 on 1 procs for 1000 steps with 4000 atoms Performance: 4.757 ns/day, 5.046 hours/ns, 55.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.954 | 17.954 | 17.954 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042749 | 0.042749 | 0.042749 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1486 | 0.1486 | 0.1486 | 0.0 | 0.82 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549180 ave 549180 max 549180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549180 Ave neighs/atom = 137.295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132855764412, Press = 0.594795099171393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1780000 -9107.7826 -9107.7826 -9260.5133 -9260.5133 295.46804 295.46804 95434.959 95434.959 -1239.6929 -1239.6929 1781000 -9111.7902 -9111.7902 -9265.3117 -9265.3117 296.99775 296.99775 95324.541 95324.541 -934.53385 -934.53385 Loop time of 18.9556 on 1 procs for 1000 steps with 4000 atoms Performance: 4.558 ns/day, 5.265 hours/ns, 52.755 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.742 | 18.742 | 18.742 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043596 | 0.043596 | 0.043596 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15096 | 0.15096 | 0.15096 | 0.0 | 0.80 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548768 ave 548768 max 548768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548768 Ave neighs/atom = 137.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133810372242, Press = 0.585510380661782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1781000 -9111.7902 -9111.7902 -9265.3117 -9265.3117 296.99775 296.99775 95324.541 95324.541 -934.53385 -934.53385 1782000 -9107.7373 -9107.7373 -9260.5026 -9260.5026 295.53492 295.53492 95371.5 95371.5 54.234498 54.234498 Loop time of 18.4434 on 1 procs for 1000 steps with 4000 atoms Performance: 4.685 ns/day, 5.123 hours/ns, 54.220 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.218 | 18.218 | 18.218 | 0.0 | 98.78 Neigh | 0.013574 | 0.013574 | 0.013574 | 0.0 | 0.07 Comm | 0.043058 | 0.043058 | 0.043058 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.81 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549092 ave 549092 max 549092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549092 Ave neighs/atom = 137.273 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134500313209, Press = 0.572306325648762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1782000 -9107.7373 -9107.7373 -9260.5026 -9260.5026 295.53492 295.53492 95371.5 95371.5 54.234498 54.234498 1783000 -9110.2587 -9110.2587 -9261.4575 -9261.4575 292.50437 292.50437 95475.697 95475.697 666.55558 666.55558 Loop time of 19.1532 on 1 procs for 1000 steps with 4000 atoms Performance: 4.511 ns/day, 5.320 hours/ns, 52.211 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.937 | 18.937 | 18.937 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044334 | 0.044334 | 0.044334 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15257 | 0.15257 | 0.15257 | 0.0 | 0.80 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549730 ave 549730 max 549730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549730 Ave neighs/atom = 137.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133953744895, Press = 0.593180548043166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1783000 -9110.2587 -9110.2587 -9261.4575 -9261.4575 292.50437 292.50437 95475.697 95475.697 666.55558 666.55558 1784000 -9116.3422 -9116.3422 -9265.9282 -9265.9282 289.38438 289.38438 95378.784 95378.784 2473.494 2473.494 Loop time of 19.8886 on 1 procs for 1000 steps with 4000 atoms Performance: 4.344 ns/day, 5.525 hours/ns, 50.280 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.669 | 19.669 | 19.669 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044783 | 0.044783 | 0.044783 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15496 | 0.15496 | 0.15496 | 0.0 | 0.78 Other | | 0.01947 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548708 ave 548708 max 548708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548708 Ave neighs/atom = 137.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133409546584, Press = 0.596771365495486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1784000 -9116.3422 -9116.3422 -9265.9282 -9265.9282 289.38438 289.38438 95378.784 95378.784 2473.494 2473.494 1785000 -9113.6602 -9113.6602 -9264.1542 -9264.1542 291.14084 291.14084 95375.47 95375.47 -595.86323 -595.86323 Loop time of 17.6948 on 1 procs for 1000 steps with 4000 atoms Performance: 4.883 ns/day, 4.915 hours/ns, 56.514 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.487 | 17.487 | 17.487 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042223 | 0.042223 | 0.042223 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14648 | 0.14648 | 0.14648 | 0.0 | 0.83 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549336 ave 549336 max 549336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549336 Ave neighs/atom = 137.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132674815459, Press = 0.60229454842561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1785000 -9113.6602 -9113.6602 -9264.1542 -9264.1542 291.14084 291.14084 95375.47 95375.47 -595.86323 -595.86323 1786000 -9111.0955 -9111.0955 -9259.7861 -9259.7861 287.65205 287.65205 95367.088 95367.088 1075.2003 1075.2003 Loop time of 18.8026 on 1 procs for 1000 steps with 4000 atoms Performance: 4.595 ns/day, 5.223 hours/ns, 53.184 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.576 | 18.576 | 18.576 | 0.0 | 98.79 Neigh | 0.013131 | 0.013131 | 0.013131 | 0.0 | 0.07 Comm | 0.043962 | 0.043962 | 0.043962 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.80 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549530 ave 549530 max 549530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549530 Ave neighs/atom = 137.382 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133111171452, Press = 0.596213093180101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1786000 -9111.0955 -9111.0955 -9259.7861 -9259.7861 287.65205 287.65205 95367.088 95367.088 1075.2003 1075.2003 1787000 -9107.2269 -9107.2269 -9263.3065 -9263.3065 301.94655 301.94655 95424.7 95424.7 -2309.5571 -2309.5571 Loop time of 18.993 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.651 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.78 | 18.78 | 18.78 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043512 | 0.043512 | 0.043512 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15073 | 0.15073 | 0.15073 | 0.0 | 0.79 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549338 ave 549338 max 549338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549338 Ave neighs/atom = 137.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132981123559, Press = 0.607902774487103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1787000 -9107.2269 -9107.2269 -9263.3065 -9263.3065 301.94655 301.94655 95424.7 95424.7 -2309.5571 -2309.5571 1788000 -9111.8058 -9111.8058 -9262.7628 -9262.7628 292.03673 292.03673 95373.814 95373.814 195.57761 195.57761 Loop time of 19.6593 on 1 procs for 1000 steps with 4000 atoms Performance: 4.395 ns/day, 5.461 hours/ns, 50.867 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.428 | 19.428 | 19.428 | 0.0 | 98.83 Neigh | 0.01336 | 0.01336 | 0.01336 | 0.0 | 0.07 Comm | 0.044338 | 0.044338 | 0.044338 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15381 | 0.15381 | 0.15381 | 0.0 | 0.78 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548436 ave 548436 max 548436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548436 Ave neighs/atom = 137.109 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133933222019, Press = 0.593413890801928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1788000 -9111.8058 -9111.8058 -9262.7628 -9262.7628 292.03673 292.03673 95373.814 95373.814 195.57761 195.57761 1789000 -9105.8252 -9105.8252 -9258.7217 -9258.7217 295.78878 295.78878 95319.061 95319.061 401.66349 401.66349 Loop time of 18.3848 on 1 procs for 1000 steps with 4000 atoms Performance: 4.700 ns/day, 5.107 hours/ns, 54.393 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.174 | 18.174 | 18.174 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043179 | 0.043179 | 0.043179 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14871 | 0.14871 | 0.14871 | 0.0 | 0.81 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549308 ave 549308 max 549308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549308 Ave neighs/atom = 137.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134042409232, Press = 0.591537200451967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1789000 -9105.8252 -9105.8252 -9258.7217 -9258.7217 295.78878 295.78878 95319.061 95319.061 401.66349 401.66349 1790000 -9112.2787 -9112.2787 -9262.9216 -9262.9216 291.42898 291.42898 95336.06 95336.06 1878.4778 1878.4778 Loop time of 18.5152 on 1 procs for 1000 steps with 4000 atoms Performance: 4.666 ns/day, 5.143 hours/ns, 54.010 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.302 | 18.302 | 18.302 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043314 | 0.043314 | 0.043314 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14942 | 0.14942 | 0.14942 | 0.0 | 0.81 Other | | 0.02024 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549716 ave 549716 max 549716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549716 Ave neighs/atom = 137.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134343056561, Press = 0.588695530406624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1790000 -9112.2787 -9112.2787 -9262.9216 -9262.9216 291.42898 291.42898 95336.06 95336.06 1878.4778 1878.4778 1791000 -9110.9484 -9110.9484 -9263.7561 -9263.7561 295.61673 295.61673 95430.056 95430.056 2230.1616 2230.1616 Loop time of 18.5962 on 1 procs for 1000 steps with 4000 atoms Performance: 4.646 ns/day, 5.166 hours/ns, 53.775 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.384 | 18.384 | 18.384 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043193 | 0.043193 | 0.043193 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14977 | 0.14977 | 0.14977 | 0.0 | 0.81 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549646 ave 549646 max 549646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549646 Ave neighs/atom = 137.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135585758418, Press = 0.580365185134678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1791000 -9110.9484 -9110.9484 -9263.7561 -9263.7561 295.61673 295.61673 95430.056 95430.056 2230.1616 2230.1616 1792000 -9109.4148 -9109.4148 -9263.2812 -9263.2812 297.66491 297.66491 95469.967 95469.967 -681.14751 -681.14751 Loop time of 18.8902 on 1 procs for 1000 steps with 4000 atoms Performance: 4.574 ns/day, 5.247 hours/ns, 52.938 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.677 | 18.677 | 18.677 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043575 | 0.043575 | 0.043575 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.80 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548886 ave 548886 max 548886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548886 Ave neighs/atom = 137.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135980834913, Press = 0.602950066514651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1792000 -9109.4148 -9109.4148 -9263.2812 -9263.2812 297.66491 297.66491 95469.967 95469.967 -681.14751 -681.14751 1793000 -9113.8332 -9113.8332 -9263.1495 -9263.1495 288.86256 288.86256 95339.965 95339.965 1413.577 1413.577 Loop time of 17.7993 on 1 procs for 1000 steps with 4000 atoms Performance: 4.854 ns/day, 4.944 hours/ns, 56.182 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.592 | 17.592 | 17.592 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042373 | 0.042373 | 0.042373 | 0.0 | 0.24 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.14689 | 0.14689 | 0.14689 | 0.0 | 0.83 Other | | 0.01835 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548652 ave 548652 max 548652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548652 Ave neighs/atom = 137.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136909657679, Press = 0.598588865024773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1793000 -9113.8332 -9113.8332 -9263.1495 -9263.1495 288.86256 288.86256 95339.965 95339.965 1413.577 1413.577 1794000 -9111.3988 -9111.3988 -9263.6438 -9263.6438 294.52829 294.52829 95394.905 95394.905 1992.181 1992.181 Loop time of 18.4344 on 1 procs for 1000 steps with 4000 atoms Performance: 4.687 ns/day, 5.121 hours/ns, 54.246 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.223 | 18.223 | 18.223 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043526 | 0.043526 | 0.043526 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.81 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549412 ave 549412 max 549412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549412 Ave neighs/atom = 137.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13630299603, Press = 0.597101129547342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1794000 -9111.3988 -9111.3988 -9263.6438 -9263.6438 294.52829 294.52829 95394.905 95394.905 1992.181 1992.181 1795000 -9114.6512 -9114.6512 -9263.034 -9263.034 287.05642 287.05642 95440.978 95440.978 -650.01479 -650.01479 Loop time of 18.2433 on 1 procs for 1000 steps with 4000 atoms Performance: 4.736 ns/day, 5.068 hours/ns, 54.815 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.033 | 18.033 | 18.033 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04286 | 0.04286 | 0.04286 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.82 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549366 ave 549366 max 549366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549366 Ave neighs/atom = 137.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136247457365, Press = 0.578661814346428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1795000 -9114.6512 -9114.6512 -9263.034 -9263.034 287.05642 287.05642 95440.978 95440.978 -650.01479 -650.01479 1796000 -9108.1764 -9108.1764 -9260.7604 -9260.7604 295.18414 295.18414 95362.088 95362.088 2727.2677 2727.2677 Loop time of 19.046 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.291 hours/ns, 52.504 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.831 | 18.831 | 18.831 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043981 | 0.043981 | 0.043981 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15131 | 0.15131 | 0.15131 | 0.0 | 0.79 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548858 ave 548858 max 548858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548858 Ave neighs/atom = 137.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137213437142, Press = 0.602740473437722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1796000 -9108.1764 -9108.1764 -9260.7604 -9260.7604 295.18414 295.18414 95362.088 95362.088 2727.2677 2727.2677 1797000 -9115.1658 -9115.1658 -9261.2944 -9261.2944 282.69562 282.69562 95441.268 95441.268 -1859.9122 -1859.9122 Loop time of 19.8731 on 1 procs for 1000 steps with 4000 atoms Performance: 4.348 ns/day, 5.520 hours/ns, 50.319 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.654 | 19.654 | 19.654 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044791 | 0.044791 | 0.044791 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15481 | 0.15481 | 0.15481 | 0.0 | 0.78 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549464 ave 549464 max 549464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549464 Ave neighs/atom = 137.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136637149223, Press = 0.584117349251428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1797000 -9115.1658 -9115.1658 -9261.2944 -9261.2944 282.69562 282.69562 95441.268 95441.268 -1859.9122 -1859.9122 1798000 -9108.5195 -9108.5195 -9263.6173 -9263.6173 300.04713 300.04713 95320.639 95320.639 -1310.8564 -1310.8564 Loop time of 18.0531 on 1 procs for 1000 steps with 4000 atoms Performance: 4.786 ns/day, 5.015 hours/ns, 55.392 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.844 | 17.844 | 17.844 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042838 | 0.042838 | 0.042838 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14755 | 0.14755 | 0.14755 | 0.0 | 0.82 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548878 ave 548878 max 548878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548878 Ave neighs/atom = 137.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136435452233, Press = 0.602559694943977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1798000 -9108.5195 -9108.5195 -9263.6173 -9263.6173 300.04713 300.04713 95320.639 95320.639 -1310.8564 -1310.8564 1799000 -9114.0734 -9114.0734 -9264.8158 -9264.8158 291.6213 291.6213 95452.442 95452.442 -4293.342 -4293.342 Loop time of 18.6151 on 1 procs for 1000 steps with 4000 atoms Performance: 4.641 ns/day, 5.171 hours/ns, 53.720 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.403 | 18.403 | 18.403 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043503 | 0.043503 | 0.043503 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14978 | 0.14978 | 0.14978 | 0.0 | 0.80 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549574 ave 549574 max 549574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549574 Ave neighs/atom = 137.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136475736941, Press = 0.597287156801292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1799000 -9114.0734 -9114.0734 -9264.8158 -9264.8158 291.6213 291.6213 95452.442 95452.442 -4293.342 -4293.342 1800000 -9111.6551 -9111.6551 -9263.5148 -9263.5148 293.78288 293.78288 95393.821 95393.821 1349.3298 1349.3298 Loop time of 18.461 on 1 procs for 1000 steps with 4000 atoms Performance: 4.680 ns/day, 5.128 hours/ns, 54.168 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.249 | 18.249 | 18.249 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043308 | 0.043308 | 0.043308 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.81 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548818 ave 548818 max 548818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548818 Ave neighs/atom = 137.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136387257336, Press = 0.609464312222151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1800000 -9111.6551 -9111.6551 -9263.5148 -9263.5148 293.78288 293.78288 95393.821 95393.821 1349.3298 1349.3298 1801000 -9112.5644 -9112.5644 -9264.8627 -9264.8627 294.63138 294.63138 95349.018 95349.018 2937.1273 2937.1273 Loop time of 19.2769 on 1 procs for 1000 steps with 4000 atoms Performance: 4.482 ns/day, 5.355 hours/ns, 51.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.06 | 19.06 | 19.06 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044529 | 0.044529 | 0.044529 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15271 | 0.15271 | 0.15271 | 0.0 | 0.79 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549238 ave 549238 max 549238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549238 Ave neighs/atom = 137.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136981727957, Press = 0.597160451024954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1801000 -9112.5644 -9112.5644 -9264.8627 -9264.8627 294.63138 294.63138 95349.018 95349.018 2937.1273 2937.1273 1802000 -9114.2731 -9114.2731 -9263.2205 -9263.2205 288.1489 288.1489 95366.638 95366.638 2380.9045 2380.9045 Loop time of 18.6447 on 1 procs for 1000 steps with 4000 atoms Performance: 4.634 ns/day, 5.179 hours/ns, 53.635 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.432 | 18.432 | 18.432 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043474 | 0.043474 | 0.043474 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.81 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549478 ave 549478 max 549478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549478 Ave neighs/atom = 137.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137330884685, Press = 0.58937010113474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1802000 -9114.2731 -9114.2731 -9263.2205 -9263.2205 288.1489 288.1489 95366.638 95366.638 2380.9045 2380.9045 1803000 -9111.9017 -9111.9017 -9264.7936 -9264.7936 295.77982 295.77982 95342.993 95342.993 2173.0055 2173.0055 Loop time of 19.3756 on 1 procs for 1000 steps with 4000 atoms Performance: 4.459 ns/day, 5.382 hours/ns, 51.611 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.158 | 19.158 | 19.158 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044761 | 0.044761 | 0.044761 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15335 | 0.15335 | 0.15335 | 0.0 | 0.79 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549384 ave 549384 max 549384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549384 Ave neighs/atom = 137.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137412925409, Press = 0.592092242838414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1803000 -9111.9017 -9111.9017 -9264.7936 -9264.7936 295.77982 295.77982 95342.993 95342.993 2173.0055 2173.0055 1804000 -9110.6419 -9110.6419 -9261.5899 -9261.5899 292.01912 292.01912 95383.64 95383.64 898.48912 898.48912 Loop time of 18.1067 on 1 procs for 1000 steps with 4000 atoms Performance: 4.772 ns/day, 5.030 hours/ns, 55.228 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.896 | 17.896 | 17.896 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043518 | 0.043518 | 0.043518 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14853 | 0.14853 | 0.14853 | 0.0 | 0.82 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549484 ave 549484 max 549484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549484 Ave neighs/atom = 137.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136463264879, Press = 0.58340689093581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1804000 -9110.6419 -9110.6419 -9261.5899 -9261.5899 292.01912 292.01912 95383.64 95383.64 898.48912 898.48912 1805000 -9112.398 -9112.398 -9263.6296 -9263.6296 292.56788 292.56788 95470.701 95470.701 -862.13662 -862.13662 Loop time of 18.603 on 1 procs for 1000 steps with 4000 atoms Performance: 4.644 ns/day, 5.168 hours/ns, 53.755 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.391 | 18.391 | 18.391 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04364 | 0.04364 | 0.04364 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14949 | 0.14949 | 0.14949 | 0.0 | 0.80 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549126 ave 549126 max 549126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549126 Ave neighs/atom = 137.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136526414108, Press = 0.58119383391174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1805000 -9112.398 -9112.398 -9263.6296 -9263.6296 292.56788 292.56788 95470.701 95470.701 -862.13662 -862.13662 1806000 -9107.0581 -9107.0581 -9261.021 -9261.021 297.85165 297.85165 95420.162 95420.162 938.16229 938.16229 Loop time of 19.7112 on 1 procs for 1000 steps with 4000 atoms Performance: 4.383 ns/day, 5.475 hours/ns, 50.733 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.493 | 19.493 | 19.493 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044293 | 0.044293 | 0.044293 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15394 | 0.15394 | 0.15394 | 0.0 | 0.78 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548604 ave 548604 max 548604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548604 Ave neighs/atom = 137.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137325749034, Press = 0.597907145569299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1806000 -9107.0581 -9107.0581 -9261.021 -9261.021 297.85165 297.85165 95420.162 95420.162 938.16229 938.16229 1807000 -9112.8374 -9112.8374 -9266.7074 -9266.7074 297.67195 297.67195 95407.421 95407.421 2340.7748 2340.7748 Loop time of 18.5325 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.959 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.32 | 18.32 | 18.32 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043122 | 0.043122 | 0.043122 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15032 | 0.15032 | 0.15032 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548986 ave 548986 max 548986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548986 Ave neighs/atom = 137.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137326998735, Press = 0.585533869677406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1807000 -9112.8374 -9112.8374 -9266.7074 -9266.7074 297.67195 297.67195 95407.421 95407.421 2340.7748 2340.7748 1808000 -9116.1603 -9116.1603 -9264.5989 -9264.5989 287.1645 287.1645 95337.086 95337.086 -2383.5463 -2383.5463 Loop time of 18.7315 on 1 procs for 1000 steps with 4000 atoms Performance: 4.613 ns/day, 5.203 hours/ns, 53.386 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.519 | 18.519 | 18.519 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043561 | 0.043561 | 0.043561 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14988 | 0.14988 | 0.14988 | 0.0 | 0.80 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549164 ave 549164 max 549164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549164 Ave neighs/atom = 137.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137430115193, Press = 0.573105386674806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1808000 -9116.1603 -9116.1603 -9264.5989 -9264.5989 287.1645 287.1645 95337.086 95337.086 -2383.5463 -2383.5463 1809000 -9111.4582 -9111.4582 -9263.6885 -9263.6885 294.49983 294.49983 95352.696 95352.696 -1376.8614 -1376.8614 Loop time of 18.3142 on 1 procs for 1000 steps with 4000 atoms Performance: 4.718 ns/day, 5.087 hours/ns, 54.602 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.103 | 18.103 | 18.103 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043235 | 0.043235 | 0.043235 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14887 | 0.14887 | 0.14887 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549812 ave 549812 max 549812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549812 Ave neighs/atom = 137.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136578106732, Press = 0.57485436367802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1809000 -9111.4582 -9111.4582 -9263.6885 -9263.6885 294.49983 294.49983 95352.696 95352.696 -1376.8614 -1376.8614 1810000 -9115.2575 -9115.2575 -9265.4336 -9265.4336 290.52581 290.52581 95358.546 95358.546 -32.341741 -32.341741 Loop time of 18.6489 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.437 | 18.437 | 18.437 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043478 | 0.043478 | 0.043478 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.80 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549324 ave 549324 max 549324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549324 Ave neighs/atom = 137.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135584326852, Press = 0.597663531438435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1810000 -9115.2575 -9115.2575 -9265.4336 -9265.4336 290.52581 290.52581 95358.546 95358.546 -32.341741 -32.341741 1811000 -9114.6776 -9114.6776 -9265.3223 -9265.3223 291.43231 291.43231 95275.46 95275.46 1086.0745 1086.0745 Loop time of 18.6297 on 1 procs for 1000 steps with 4000 atoms Performance: 4.638 ns/day, 5.175 hours/ns, 53.678 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.418 | 18.418 | 18.418 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043567 | 0.043567 | 0.043567 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.14938 | 0.14938 | 0.14938 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549584 ave 549584 max 549584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549584 Ave neighs/atom = 137.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135299396237, Press = 0.585763201856419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1811000 -9114.6776 -9114.6776 -9265.3223 -9265.3223 291.43231 291.43231 95275.46 95275.46 1086.0745 1086.0745 1812000 -9110.315 -9110.315 -9260.7627 -9260.7627 291.05116 291.05116 95329.894 95329.894 1130.2231 1130.2231 Loop time of 18.4889 on 1 procs for 1000 steps with 4000 atoms Performance: 4.673 ns/day, 5.136 hours/ns, 54.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.278 | 18.278 | 18.278 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04324 | 0.04324 | 0.04324 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14879 | 0.14879 | 0.14879 | 0.0 | 0.80 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549956 ave 549956 max 549956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549956 Ave neighs/atom = 137.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134840658895, Press = 0.590938152990391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1812000 -9110.315 -9110.315 -9260.7627 -9260.7627 291.05116 291.05116 95329.894 95329.894 1130.2231 1130.2231 1813000 -9115.9676 -9115.9676 -9268.0817 -9268.0817 294.27513 294.27513 95413.622 95413.622 -1380.4487 -1380.4487 Loop time of 18.5349 on 1 procs for 1000 steps with 4000 atoms Performance: 4.661 ns/day, 5.149 hours/ns, 53.952 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.323 | 18.323 | 18.323 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043734 | 0.043734 | 0.043734 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1496 | 0.1496 | 0.1496 | 0.0 | 0.81 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549584 ave 549584 max 549584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549584 Ave neighs/atom = 137.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13445723762, Press = 0.591616781278618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1813000 -9115.9676 -9115.9676 -9268.0817 -9268.0817 294.27513 294.27513 95413.622 95413.622 -1380.4487 -1380.4487 1814000 -9112.601 -9112.601 -9262.497 -9262.497 289.98395 289.98395 95389.72 95389.72 -1340.0667 -1340.0667 Loop time of 18.4207 on 1 procs for 1000 steps with 4000 atoms Performance: 4.690 ns/day, 5.117 hours/ns, 54.287 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.191 | 18.191 | 18.191 | 0.0 | 98.75 Neigh | 0.018714 | 0.018714 | 0.018714 | 0.0 | 0.10 Comm | 0.043182 | 0.043182 | 0.043182 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.81 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548982 ave 548982 max 548982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548982 Ave neighs/atom = 137.245 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13461834824, Press = 0.587009253572895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1814000 -9112.601 -9112.601 -9262.497 -9262.497 289.98395 289.98395 95389.72 95389.72 -1340.0667 -1340.0667 1815000 -9109.3374 -9109.3374 -9261.2437 -9261.2437 293.87305 293.87305 95490.883 95490.883 -1506.3913 -1506.3913 Loop time of 18.6922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.192 hours/ns, 53.498 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.478 | 18.478 | 18.478 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044384 | 0.044384 | 0.044384 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.80 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549126 ave 549126 max 549126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549126 Ave neighs/atom = 137.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135268016098, Press = 0.605390646617123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1815000 -9109.3374 -9109.3374 -9261.2437 -9261.2437 293.87305 293.87305 95490.883 95490.883 -1506.3913 -1506.3913 1816000 -9115.0458 -9115.0458 -9265.0411 -9265.0411 290.17618 290.17618 95353.204 95353.204 371.42644 371.42644 Loop time of 18.656 on 1 procs for 1000 steps with 4000 atoms Performance: 4.631 ns/day, 5.182 hours/ns, 53.602 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.443 | 18.443 | 18.443 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043414 | 0.043414 | 0.043414 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15023 | 0.15023 | 0.15023 | 0.0 | 0.81 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548642 ave 548642 max 548642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548642 Ave neighs/atom = 137.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135599146341, Press = 0.576483914721682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1816000 -9115.0458 -9115.0458 -9265.0411 -9265.0411 290.17618 290.17618 95353.204 95353.204 371.42644 371.42644 1817000 -9112.2823 -9112.2823 -9262.7656 -9262.7656 291.12023 291.12023 95381.132 95381.132 -2647.244 -2647.244 Loop time of 18.324 on 1 procs for 1000 steps with 4000 atoms Performance: 4.715 ns/day, 5.090 hours/ns, 54.573 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.094 | 18.094 | 18.094 | 0.0 | 98.75 Neigh | 0.019277 | 0.019277 | 0.019277 | 0.0 | 0.11 Comm | 0.043066 | 0.043066 | 0.043066 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 0.81 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548862 ave 548862 max 548862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548862 Ave neighs/atom = 137.215 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135055604739, Press = 0.572089675981737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1817000 -9112.2823 -9112.2823 -9262.7656 -9262.7656 291.12023 291.12023 95381.132 95381.132 -2647.244 -2647.244 1818000 -9113.4066 -9113.4066 -9264.2704 -9264.2704 291.8564 291.8564 95356.383 95356.383 -950.23868 -950.23868 Loop time of 18.5615 on 1 procs for 1000 steps with 4000 atoms Performance: 4.655 ns/day, 5.156 hours/ns, 53.875 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.35 | 18.35 | 18.35 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043256 | 0.043256 | 0.043256 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.81 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549518 ave 549518 max 549518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549518 Ave neighs/atom = 137.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135053914057, Press = 0.576059002424524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1818000 -9113.4066 -9113.4066 -9264.2704 -9264.2704 291.8564 291.8564 95356.383 95356.383 -950.23868 -950.23868 1819000 -9111.7346 -9111.7346 -9265.21 -9265.21 296.90862 296.90862 95482.249 95482.249 -371.9554 -371.9554 Loop time of 18.1457 on 1 procs for 1000 steps with 4000 atoms Performance: 4.761 ns/day, 5.040 hours/ns, 55.109 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.934 | 17.934 | 17.934 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04288 | 0.04288 | 0.04288 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14808 | 0.14808 | 0.14808 | 0.0 | 0.82 Other | | 0.02052 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549518 ave 549518 max 549518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549518 Ave neighs/atom = 137.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136232774142, Press = 0.580292511655267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1819000 -9111.7346 -9111.7346 -9265.21 -9265.21 296.90862 296.90862 95482.249 95482.249 -371.9554 -371.9554 1820000 -9112.6838 -9112.6838 -9263.4732 -9263.4732 291.71224 291.71224 95419.724 95419.724 2325.8604 2325.8604 Loop time of 18.3788 on 1 procs for 1000 steps with 4000 atoms Performance: 4.701 ns/day, 5.105 hours/ns, 54.410 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.168 | 18.168 | 18.168 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043336 | 0.043336 | 0.043336 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14888 | 0.14888 | 0.14888 | 0.0 | 0.81 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548676 ave 548676 max 548676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548676 Ave neighs/atom = 137.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13562772385, Press = 0.585529735980525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1820000 -9112.6838 -9112.6838 -9263.4732 -9263.4732 291.71224 291.71224 95419.724 95419.724 2325.8604 2325.8604 1821000 -9116.2927 -9116.2927 -9267.2464 -9267.2464 292.03016 292.03016 95510.355 95510.355 -3024.673 -3024.673 Loop time of 18.5595 on 1 procs for 1000 steps with 4000 atoms Performance: 4.655 ns/day, 5.155 hours/ns, 53.881 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.348 | 18.348 | 18.348 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043371 | 0.043371 | 0.043371 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.80 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549132 ave 549132 max 549132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549132 Ave neighs/atom = 137.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135587004416, Press = 0.585331807679951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1821000 -9116.2927 -9116.2927 -9267.2464 -9267.2464 292.03016 292.03016 95510.355 95510.355 -3024.673 -3024.673 1822000 -9112.3366 -9112.3366 -9263.7155 -9263.7155 292.85291 292.85291 95472.617 95472.617 -3178.3611 -3178.3611 Loop time of 19.033 on 1 procs for 1000 steps with 4000 atoms Performance: 4.539 ns/day, 5.287 hours/ns, 52.540 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.819 | 18.819 | 18.819 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04361 | 0.04361 | 0.04361 | 0.0 | 0.23 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.80 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548244 ave 548244 max 548244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548244 Ave neighs/atom = 137.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13444717141, Press = 0.57299182243796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1822000 -9112.3366 -9112.3366 -9263.7155 -9263.7155 292.85291 292.85291 95472.617 95472.617 -3178.3611 -3178.3611 1823000 -9116.5629 -9116.5629 -9266.004 -9266.004 289.10399 289.10399 95426.088 95426.088 -108.06158 -108.06158 Loop time of 19.2731 on 1 procs for 1000 steps with 4000 atoms Performance: 4.483 ns/day, 5.354 hours/ns, 51.886 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.057 | 19.057 | 19.057 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044303 | 0.044303 | 0.044303 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15243 | 0.15243 | 0.15243 | 0.0 | 0.79 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548820 ave 548820 max 548820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548820 Ave neighs/atom = 137.205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134089165583, Press = 0.599503251083464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1823000 -9116.5629 -9116.5629 -9266.004 -9266.004 289.10399 289.10399 95426.088 95426.088 -108.06158 -108.06158 1824000 -9111.7563 -9111.7563 -9263.3187 -9263.3187 293.20763 293.20763 95443.302 95443.302 143.32962 143.32962 Loop time of 18.6403 on 1 procs for 1000 steps with 4000 atoms Performance: 4.635 ns/day, 5.178 hours/ns, 53.647 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.428 | 18.428 | 18.428 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043397 | 0.043397 | 0.043397 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.80 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549272 ave 549272 max 549272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549272 Ave neighs/atom = 137.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133883211566, Press = 0.59007424970532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1824000 -9111.7563 -9111.7563 -9263.3187 -9263.3187 293.20763 293.20763 95443.302 95443.302 143.32962 143.32962 1825000 -9116.0193 -9116.0193 -9267.6248 -9267.6248 293.29115 293.29115 95397.707 95397.707 -1161.6861 -1161.6861 Loop time of 18.7115 on 1 procs for 1000 steps with 4000 atoms Performance: 4.617 ns/day, 5.198 hours/ns, 53.443 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.499 | 18.499 | 18.499 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043592 | 0.043592 | 0.043592 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15025 | 0.15025 | 0.15025 | 0.0 | 0.80 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548948 ave 548948 max 548948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548948 Ave neighs/atom = 137.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133150136094, Press = 0.59151604121409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1825000 -9116.0193 -9116.0193 -9267.6248 -9267.6248 293.29115 293.29115 95397.707 95397.707 -1161.6861 -1161.6861 1826000 -9111.285 -9111.285 -9266.0196 -9266.0196 299.34443 299.34443 95529.059 95529.059 691.75257 691.75257 Loop time of 18.6776 on 1 procs for 1000 steps with 4000 atoms Performance: 4.626 ns/day, 5.188 hours/ns, 53.540 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.465 | 18.465 | 18.465 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043686 | 0.043686 | 0.043686 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.80 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549178 ave 549178 max 549178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549178 Ave neighs/atom = 137.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132538755108, Press = 0.57978990284578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1826000 -9111.285 -9111.285 -9266.0196 -9266.0196 299.34443 299.34443 95529.059 95529.059 691.75257 691.75257 1827000 -9119.8557 -9119.8557 -9272.5013 -9272.5013 295.30313 295.30313 95492.305 95492.305 -28.311158 -28.311158 Loop time of 18.1658 on 1 procs for 1000 steps with 4000 atoms Performance: 4.756 ns/day, 5.046 hours/ns, 55.049 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.956 | 17.956 | 17.956 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042954 | 0.042954 | 0.042954 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1482 | 0.1482 | 0.1482 | 0.0 | 0.82 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548440 ave 548440 max 548440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548440 Ave neighs/atom = 137.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132158108709, Press = 0.582661912843007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1827000 -9119.8557 -9119.8557 -9272.5013 -9272.5013 295.30313 295.30313 95492.305 95492.305 -28.311158 -28.311158 1828000 -9114.9527 -9114.9527 -9266.2578 -9266.2578 292.71001 292.71001 95584.151 95584.151 -846.63239 -846.63239 Loop time of 19.0026 on 1 procs for 1000 steps with 4000 atoms Performance: 4.547 ns/day, 5.279 hours/ns, 52.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.77 | 18.77 | 18.77 | 0.0 | 98.78 Neigh | 0.018649 | 0.018649 | 0.018649 | 0.0 | 0.10 Comm | 0.044006 | 0.044006 | 0.044006 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15098 | 0.15098 | 0.15098 | 0.0 | 0.79 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548706 ave 548706 max 548706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548706 Ave neighs/atom = 137.177 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131929771504, Press = 0.576860013300886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1828000 -9114.9527 -9114.9527 -9266.2578 -9266.2578 292.71001 292.71001 95584.151 95584.151 -846.63239 -846.63239 1829000 -9110.8066 -9110.8066 -9266.3695 -9266.3695 300.94713 300.94713 95502.69 95502.69 -158.8189 -158.8189 Loop time of 19.1115 on 1 procs for 1000 steps with 4000 atoms Performance: 4.521 ns/day, 5.309 hours/ns, 52.325 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.878 | 18.878 | 18.878 | 0.0 | 98.78 Neigh | 0.019072 | 0.019072 | 0.019072 | 0.0 | 0.10 Comm | 0.044059 | 0.044059 | 0.044059 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15169 | 0.15169 | 0.15169 | 0.0 | 0.79 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548616 ave 548616 max 548616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548616 Ave neighs/atom = 137.154 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132174994533, Press = 0.590450429374908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1829000 -9110.8066 -9110.8066 -9266.3695 -9266.3695 300.94713 300.94713 95502.69 95502.69 -158.8189 -158.8189 1830000 -9116.7826 -9116.7826 -9266.5891 -9266.5891 289.81082 289.81082 95513.853 95513.853 -1150.2531 -1150.2531 Loop time of 19.6518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.397 ns/day, 5.459 hours/ns, 50.886 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.433 | 19.433 | 19.433 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044589 | 0.044589 | 0.044589 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15422 | 0.15422 | 0.15422 | 0.0 | 0.78 Other | | 0.01956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548692 ave 548692 max 548692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548692 Ave neighs/atom = 137.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132495586296, Press = 0.586553571374217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1830000 -9116.7826 -9116.7826 -9266.5891 -9266.5891 289.81082 289.81082 95513.853 95513.853 -1150.2531 -1150.2531 1831000 -9110.3476 -9110.3476 -9265.8106 -9265.8106 300.75358 300.75358 95573.592 95573.592 1474.4495 1474.4495 Loop time of 18.7491 on 1 procs for 1000 steps with 4000 atoms Performance: 4.608 ns/day, 5.208 hours/ns, 53.336 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.536 | 18.536 | 18.536 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043323 | 0.043323 | 0.043323 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548860 ave 548860 max 548860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548860 Ave neighs/atom = 137.215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133599614278, Press = 0.586963172525112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1831000 -9110.3476 -9110.3476 -9265.8106 -9265.8106 300.75358 300.75358 95573.592 95573.592 1474.4495 1474.4495 1832000 -9118.5703 -9118.5703 -9266.0224 -9266.0224 285.25623 285.25623 95471.945 95471.945 -444.48545 -444.48545 Loop time of 18.8595 on 1 procs for 1000 steps with 4000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.024 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.647 | 18.647 | 18.647 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043616 | 0.043616 | 0.043616 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14991 | 0.14991 | 0.14991 | 0.0 | 0.79 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547996 ave 547996 max 547996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547996 Ave neighs/atom = 136.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134151698403, Press = 0.592447859835501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1832000 -9118.5703 -9118.5703 -9266.0224 -9266.0224 285.25623 285.25623 95471.945 95471.945 -444.48545 -444.48545 1833000 -9122.022 -9122.022 -9271.031 -9271.031 288.26804 288.26804 95526.947 95526.947 -1255.3444 -1255.3444 Loop time of 18.6344 on 1 procs for 1000 steps with 4000 atoms Performance: 4.637 ns/day, 5.176 hours/ns, 53.664 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.402 | 18.402 | 18.402 | 0.0 | 98.75 Neigh | 0.018521 | 0.018521 | 0.018521 | 0.0 | 0.10 Comm | 0.043967 | 0.043967 | 0.043967 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15083 | 0.15083 | 0.15083 | 0.0 | 0.81 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548190 ave 548190 max 548190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548190 Ave neighs/atom = 137.048 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134048869786, Press = 0.578171787154334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1833000 -9122.022 -9122.022 -9271.031 -9271.031 288.26804 288.26804 95526.947 95526.947 -1255.3444 -1255.3444 1834000 -9115.6027 -9115.6027 -9266.3839 -9266.3839 291.69646 291.69646 95430.271 95430.271 3859.9744 3859.9744 Loop time of 18.7263 on 1 procs for 1000 steps with 4000 atoms Performance: 4.614 ns/day, 5.202 hours/ns, 53.401 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.501 | 18.501 | 18.501 | 0.0 | 98.80 Neigh | 0.013384 | 0.013384 | 0.013384 | 0.0 | 0.07 Comm | 0.043283 | 0.043283 | 0.043283 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14972 | 0.14972 | 0.14972 | 0.0 | 0.80 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548520 ave 548520 max 548520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548520 Ave neighs/atom = 137.13 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133067556074, Press = 0.587842827967596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1834000 -9115.6027 -9115.6027 -9266.3839 -9266.3839 291.69646 291.69646 95430.271 95430.271 3859.9744 3859.9744 1835000 -9122.7535 -9122.7535 -9270.5345 -9270.5345 285.89241 285.89241 95466.496 95466.496 1319.9917 1319.9917 Loop time of 18.6497 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.620 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.438 | 18.438 | 18.438 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043177 | 0.043177 | 0.043177 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15001 | 0.15001 | 0.15001 | 0.0 | 0.80 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549236 ave 549236 max 549236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549236 Ave neighs/atom = 137.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132577929035, Press = 0.571156591019362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1835000 -9122.7535 -9122.7535 -9270.5345 -9270.5345 285.89241 285.89241 95466.496 95466.496 1319.9917 1319.9917 1836000 -9114.3745 -9114.3745 -9268.2392 -9268.2392 297.66158 297.66158 95503.407 95503.407 2857.3473 2857.3473 Loop time of 18.5345 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.323 | 18.323 | 18.323 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043358 | 0.043358 | 0.043358 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548798 ave 548798 max 548798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548798 Ave neighs/atom = 137.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13180980091, Press = 0.575523001773943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1836000 -9114.3745 -9114.3745 -9268.2392 -9268.2392 297.66158 297.66158 95503.407 95503.407 2857.3473 2857.3473 1837000 -9120.2596 -9120.2596 -9272.0935 -9272.0935 293.73302 293.73302 95463.125 95463.125 5791.876 5791.876 Loop time of 18.7323 on 1 procs for 1000 steps with 4000 atoms Performance: 4.612 ns/day, 5.203 hours/ns, 53.384 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.518 | 18.518 | 18.518 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043622 | 0.043622 | 0.043622 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15209 | 0.15209 | 0.15209 | 0.0 | 0.81 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548566 ave 548566 max 548566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548566 Ave neighs/atom = 137.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131626949415, Press = 0.579994930398029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1837000 -9120.2596 -9120.2596 -9272.0935 -9272.0935 293.73302 293.73302 95463.125 95463.125 5791.876 5791.876 1838000 -9116.526 -9116.526 -9267.7885 -9267.7885 292.62753 292.62753 95571.516 95571.516 -1829.404 -1829.404 Loop time of 19.292 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.359 hours/ns, 51.835 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.075 | 19.075 | 19.075 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044413 | 0.044413 | 0.044413 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15283 | 0.15283 | 0.15283 | 0.0 | 0.79 Other | | 0.01964 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548858 ave 548858 max 548858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548858 Ave neighs/atom = 137.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130759648793, Press = 0.568908320990994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1838000 -9116.526 -9116.526 -9267.7885 -9267.7885 292.62753 292.62753 95571.516 95571.516 -1829.404 -1829.404 1839000 -9121.0166 -9121.0166 -9271.3517 -9271.3517 290.83349 290.83349 95541.239 95541.239 698.66874 698.66874 Loop time of 19.1048 on 1 procs for 1000 steps with 4000 atoms Performance: 4.522 ns/day, 5.307 hours/ns, 52.343 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.89 | 18.89 | 18.89 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04371 | 0.04371 | 0.04371 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15206 | 0.15206 | 0.15206 | 0.0 | 0.80 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548344 ave 548344 max 548344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548344 Ave neighs/atom = 137.086 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130386739919, Press = 0.56025018233557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1839000 -9121.0166 -9121.0166 -9271.3517 -9271.3517 290.83349 290.83349 95541.239 95541.239 698.66874 698.66874 1840000 -9121.049 -9121.049 -9273.0145 -9273.0145 293.98759 293.98759 95498.315 95498.315 -676.87973 -676.87973 Loop time of 18.7496 on 1 procs for 1000 steps with 4000 atoms Performance: 4.608 ns/day, 5.208 hours/ns, 53.334 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.536 | 18.536 | 18.536 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043967 | 0.043967 | 0.043967 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.81 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548156 ave 548156 max 548156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548156 Ave neighs/atom = 137.039 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130299041933, Press = 0.571886046843121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1840000 -9121.049 -9121.049 -9273.0145 -9273.0145 293.98759 293.98759 95498.315 95498.315 -676.87973 -676.87973 1841000 -9113.1514 -9113.1514 -9265.7048 -9265.7048 295.12499 295.12499 95488.738 95488.738 -198.49623 -198.49623 Loop time of 17.8901 on 1 procs for 1000 steps with 4000 atoms Performance: 4.829 ns/day, 4.969 hours/ns, 55.897 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.682 | 17.682 | 17.682 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042366 | 0.042366 | 0.042366 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14737 | 0.14737 | 0.14737 | 0.0 | 0.82 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548350 ave 548350 max 548350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548350 Ave neighs/atom = 137.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130904395491, Press = 0.569593061946682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1841000 -9113.1514 -9113.1514 -9265.7048 -9265.7048 295.12499 295.12499 95488.738 95488.738 -198.49623 -198.49623 1842000 -9119.0586 -9119.0586 -9273.5496 -9273.5496 298.87333 298.87333 95551.346 95551.346 -4700.0982 -4700.0982 Loop time of 18.5085 on 1 procs for 1000 steps with 4000 atoms Performance: 4.668 ns/day, 5.141 hours/ns, 54.029 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.296 | 18.296 | 18.296 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04388 | 0.04388 | 0.04388 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.81 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548700 ave 548700 max 548700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548700 Ave neighs/atom = 137.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131506915989, Press = 0.578808297794538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1842000 -9119.0586 -9119.0586 -9273.5496 -9273.5496 298.87333 298.87333 95551.346 95551.346 -4700.0982 -4700.0982 1843000 -9117.5094 -9117.5094 -9265.9064 -9265.9064 287.08408 287.08408 95539.283 95539.283 477.17826 477.17826 Loop time of 19.3416 on 1 procs for 1000 steps with 4000 atoms Performance: 4.467 ns/day, 5.373 hours/ns, 51.702 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.126 | 19.126 | 19.126 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044163 | 0.044163 | 0.044163 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15226 | 0.15226 | 0.15226 | 0.0 | 0.79 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548356 ave 548356 max 548356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548356 Ave neighs/atom = 137.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13235818417, Press = 0.580524364156084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1843000 -9117.5094 -9117.5094 -9265.9064 -9265.9064 287.08408 287.08408 95539.283 95539.283 477.17826 477.17826 1844000 -9116.944 -9116.944 -9266.7705 -9266.7705 289.84955 289.84955 95517.193 95517.193 525.15906 525.15906 Loop time of 18.1741 on 1 procs for 1000 steps with 4000 atoms Performance: 4.754 ns/day, 5.048 hours/ns, 55.023 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.964 | 17.964 | 17.964 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042988 | 0.042988 | 0.042988 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14836 | 0.14836 | 0.14836 | 0.0 | 0.82 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548282 ave 548282 max 548282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548282 Ave neighs/atom = 137.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13291607211, Press = 0.567225762343807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1844000 -9116.944 -9116.944 -9266.7705 -9266.7705 289.84955 289.84955 95517.193 95517.193 525.15906 525.15906 1845000 -9120.8381 -9120.8381 -9271.8336 -9271.8336 292.11098 292.11098 95537.299 95537.299 -248.80542 -248.80542 Loop time of 18.8404 on 1 procs for 1000 steps with 4000 atoms Performance: 4.586 ns/day, 5.233 hours/ns, 53.077 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.626 | 18.626 | 18.626 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043715 | 0.043715 | 0.043715 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15134 | 0.15134 | 0.15134 | 0.0 | 0.80 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548418 ave 548418 max 548418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548418 Ave neighs/atom = 137.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133328816335, Press = 0.565681890556947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1845000 -9120.8381 -9120.8381 -9271.8336 -9271.8336 292.11098 292.11098 95537.299 95537.299 -248.80542 -248.80542 1846000 -9119.4854 -9119.4854 -9271.8315 -9271.8315 294.72374 294.72374 95548.182 95548.182 -1062.3199 -1062.3199 Loop time of 19.0531 on 1 procs for 1000 steps with 4000 atoms Performance: 4.535 ns/day, 5.293 hours/ns, 52.485 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.838 | 18.838 | 18.838 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043977 | 0.043977 | 0.043977 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15186 | 0.15186 | 0.15186 | 0.0 | 0.80 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548388 ave 548388 max 548388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548388 Ave neighs/atom = 137.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133888445074, Press = 0.567557447653745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1846000 -9119.4854 -9119.4854 -9271.8315 -9271.8315 294.72374 294.72374 95548.182 95548.182 -1062.3199 -1062.3199 1847000 -9118.8727 -9118.8727 -9268.9081 -9268.9081 290.25353 290.25353 95524.11 95524.11 -422.21798 -422.21798 Loop time of 18.3892 on 1 procs for 1000 steps with 4000 atoms Performance: 4.698 ns/day, 5.108 hours/ns, 54.380 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.178 | 18.178 | 18.178 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043353 | 0.043353 | 0.043353 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14897 | 0.14897 | 0.14897 | 0.0 | 0.81 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548112 ave 548112 max 548112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548112 Ave neighs/atom = 137.028 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134328734784, Press = 0.575940024944456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1847000 -9118.8727 -9118.8727 -9268.9081 -9268.9081 290.25353 290.25353 95524.11 95524.11 -422.21798 -422.21798 1848000 -9117.3635 -9117.3635 -9268.6627 -9268.6627 292.69854 292.69854 95450.429 95450.429 336.77293 336.77293 Loop time of 18.2491 on 1 procs for 1000 steps with 4000 atoms Performance: 4.734 ns/day, 5.069 hours/ns, 54.797 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.039 | 18.039 | 18.039 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042769 | 0.042769 | 0.042769 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14858 | 0.14858 | 0.14858 | 0.0 | 0.81 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548418 ave 548418 max 548418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548418 Ave neighs/atom = 137.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135233129028, Press = 0.582446731080725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1848000 -9117.3635 -9117.3635 -9268.6627 -9268.6627 292.69854 292.69854 95450.429 95450.429 336.77293 336.77293 1849000 -9121.3438 -9121.3438 -9271.7864 -9271.7864 291.04129 291.04129 95540.806 95540.806 -542.26019 -542.26019 Loop time of 18.5023 on 1 procs for 1000 steps with 4000 atoms Performance: 4.670 ns/day, 5.140 hours/ns, 54.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.291 | 18.291 | 18.291 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043193 | 0.043193 | 0.043193 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.81 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548930 ave 548930 max 548930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548930 Ave neighs/atom = 137.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135216649217, Press = 0.570472696550843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1849000 -9121.3438 -9121.3438 -9271.7864 -9271.7864 291.04129 291.04129 95540.806 95540.806 -542.26019 -542.26019 1850000 -9118.1765 -9118.1765 -9271.0061 -9271.0061 295.65921 295.65921 95538.511 95538.511 1588.0355 1588.0355 Loop time of 18.246 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.068 hours/ns, 54.807 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.036 | 18.036 | 18.036 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042936 | 0.042936 | 0.042936 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14862 | 0.14862 | 0.14862 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548250 ave 548250 max 548250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548250 Ave neighs/atom = 137.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13513345193, Press = 0.574334180176962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1850000 -9118.1765 -9118.1765 -9271.0061 -9271.0061 295.65921 295.65921 95538.511 95538.511 1588.0355 1588.0355 1851000 -9119.6485 -9119.6485 -9269.1292 -9269.1292 289.18052 289.18052 95539.854 95539.854 -895.69443 -895.69443 Loop time of 18.7442 on 1 procs for 1000 steps with 4000 atoms Performance: 4.609 ns/day, 5.207 hours/ns, 53.350 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.531 | 18.531 | 18.531 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043799 | 0.043799 | 0.043799 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.80 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548384 ave 548384 max 548384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548384 Ave neighs/atom = 137.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134078894668, Press = 0.582352877394967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1851000 -9119.6485 -9119.6485 -9269.1292 -9269.1292 289.18052 289.18052 95539.854 95539.854 -895.69443 -895.69443 1852000 -9116.3446 -9116.3446 -9267.3887 -9267.3887 292.20521 292.20521 95483.606 95483.606 -1929.5102 -1929.5102 Loop time of 18.762 on 1 procs for 1000 steps with 4000 atoms Performance: 4.605 ns/day, 5.212 hours/ns, 53.299 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.549 | 18.549 | 18.549 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043739 | 0.043739 | 0.043739 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.80 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548830 ave 548830 max 548830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548830 Ave neighs/atom = 137.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133725084628, Press = 0.577522389738137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1852000 -9116.3446 -9116.3446 -9267.3887 -9267.3887 292.20521 292.20521 95483.606 95483.606 -1929.5102 -1929.5102 1853000 -9122.0749 -9122.0749 -9270.2093 -9270.2093 286.57608 286.57608 95541.31 95541.31 1202.5501 1202.5501 Loop time of 19.2153 on 1 procs for 1000 steps with 4000 atoms Performance: 4.496 ns/day, 5.338 hours/ns, 52.042 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.999 | 18.999 | 18.999 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044188 | 0.044188 | 0.044188 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15278 | 0.15278 | 0.15278 | 0.0 | 0.80 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548572 ave 548572 max 548572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548572 Ave neighs/atom = 137.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133514579887, Press = 0.568614793819557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1853000 -9122.0749 -9122.0749 -9270.2093 -9270.2093 286.57608 286.57608 95541.31 95541.31 1202.5501 1202.5501 1854000 -9119.4553 -9119.4553 -9270.7864 -9270.7864 292.76035 292.76035 95467.574 95467.574 -270.65615 -270.65615 Loop time of 18.6724 on 1 procs for 1000 steps with 4000 atoms Performance: 4.627 ns/day, 5.187 hours/ns, 53.555 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.461 | 18.461 | 18.461 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043189 | 0.043189 | 0.043189 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.80 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548220 ave 548220 max 548220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548220 Ave neighs/atom = 137.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133912189113, Press = 0.588123552930296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1854000 -9119.4553 -9119.4553 -9270.7864 -9270.7864 292.76035 292.76035 95467.574 95467.574 -270.65615 -270.65615 1855000 -9117.6367 -9117.6367 -9269.8199 -9269.8199 294.4087 294.4087 95449.971 95449.971 1674.6333 1674.6333 Loop time of 19.7622 on 1 procs for 1000 steps with 4000 atoms Performance: 4.372 ns/day, 5.490 hours/ns, 50.602 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.544 | 19.544 | 19.544 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044676 | 0.044676 | 0.044676 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15417 | 0.15417 | 0.15417 | 0.0 | 0.78 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548800 ave 548800 max 548800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548800 Ave neighs/atom = 137.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133955733219, Press = 0.582470540724832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1855000 -9117.6367 -9117.6367 -9269.8199 -9269.8199 294.4087 294.4087 95449.971 95449.971 1674.6333 1674.6333 1856000 -9118.9694 -9118.9694 -9269.6871 -9269.6871 291.5736 291.5736 95408.704 95408.704 1910.956 1910.956 Loop time of 19.3823 on 1 procs for 1000 steps with 4000 atoms Performance: 4.458 ns/day, 5.384 hours/ns, 51.593 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.165 | 19.165 | 19.165 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044536 | 0.044536 | 0.044536 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15352 | 0.15352 | 0.15352 | 0.0 | 0.79 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548704 ave 548704 max 548704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548704 Ave neighs/atom = 137.176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133597365408, Press = 0.57330402184091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1856000 -9118.9694 -9118.9694 -9269.6871 -9269.6871 291.5736 291.5736 95408.704 95408.704 1910.956 1910.956 1857000 -9119.1947 -9119.1947 -9270.9076 -9270.9076 293.49879 293.49879 95507.358 95507.358 -100.57244 -100.57244 Loop time of 17.9447 on 1 procs for 1000 steps with 4000 atoms Performance: 4.815 ns/day, 4.985 hours/ns, 55.727 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.736 | 17.736 | 17.736 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042814 | 0.042814 | 0.042814 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14767 | 0.14767 | 0.14767 | 0.0 | 0.82 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549156 ave 549156 max 549156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549156 Ave neighs/atom = 137.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133786790523, Press = 0.576476667961407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1857000 -9119.1947 -9119.1947 -9270.9076 -9270.9076 293.49879 293.49879 95507.358 95507.358 -100.57244 -100.57244 1858000 -9116.4663 -9116.4663 -9269.2228 -9269.2228 295.51785 295.51785 95544.696 95544.696 -497.27717 -497.27717 Loop time of 19.3341 on 1 procs for 1000 steps with 4000 atoms Performance: 4.469 ns/day, 5.371 hours/ns, 51.722 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.117 | 19.117 | 19.117 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044289 | 0.044289 | 0.044289 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15332 | 0.15332 | 0.15332 | 0.0 | 0.79 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548552 ave 548552 max 548552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548552 Ave neighs/atom = 137.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134327293378, Press = 0.562821687501845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1858000 -9116.4663 -9116.4663 -9269.2228 -9269.2228 295.51785 295.51785 95544.696 95544.696 -497.27717 -497.27717 1859000 -9116.8714 -9116.8714 -9267.8801 -9267.8801 292.13656 292.13656 95539.827 95539.827 -290.96766 -290.96766 Loop time of 18.3934 on 1 procs for 1000 steps with 4000 atoms Performance: 4.697 ns/day, 5.109 hours/ns, 54.367 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.182 | 18.182 | 18.182 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043568 | 0.043568 | 0.043568 | 0.0 | 0.24 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.14906 | 0.14906 | 0.14906 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548498 ave 548498 max 548498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548498 Ave neighs/atom = 137.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135349448416, Press = 0.57028200168068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1859000 -9116.8714 -9116.8714 -9267.8801 -9267.8801 292.13656 292.13656 95539.827 95539.827 -290.96766 -290.96766 1860000 -9122.2281 -9122.2281 -9272.7546 -9272.7546 291.20368 291.20368 95479.342 95479.342 -2593.1383 -2593.1383 Loop time of 19.1927 on 1 procs for 1000 steps with 4000 atoms Performance: 4.502 ns/day, 5.331 hours/ns, 52.103 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.978 | 18.978 | 18.978 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043891 | 0.043891 | 0.043891 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15205 | 0.15205 | 0.15205 | 0.0 | 0.79 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548244 ave 548244 max 548244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548244 Ave neighs/atom = 137.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134941607091, Press = 0.568185921032365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1860000 -9122.2281 -9122.2281 -9272.7546 -9272.7546 291.20368 291.20368 95479.342 95479.342 -2593.1383 -2593.1383 1861000 -9114.2225 -9114.2225 -9268.4058 -9268.4058 298.27804 298.27804 95489.135 95489.135 -2925.0602 -2925.0602 Loop time of 18.9389 on 1 procs for 1000 steps with 4000 atoms Performance: 4.562 ns/day, 5.261 hours/ns, 52.801 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.724 | 18.724 | 18.724 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043849 | 0.043849 | 0.043849 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15174 | 0.15174 | 0.15174 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548638 ave 548638 max 548638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548638 Ave neighs/atom = 137.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135269215518, Press = 0.571845991105836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1861000 -9114.2225 -9114.2225 -9268.4058 -9268.4058 298.27804 298.27804 95489.135 95489.135 -2925.0602 -2925.0602 1862000 -9120.7906 -9120.7906 -9273.8914 -9273.8914 296.18402 296.18402 95545.135 95545.135 1234.6837 1234.6837 Loop time of 19.184 on 1 procs for 1000 steps with 4000 atoms Performance: 4.504 ns/day, 5.329 hours/ns, 52.127 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.969 | 18.969 | 18.969 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044123 | 0.044123 | 0.044123 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1515 | 0.1515 | 0.1515 | 0.0 | 0.79 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548772 ave 548772 max 548772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548772 Ave neighs/atom = 137.193 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136026424724, Press = 0.563694269148969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1862000 -9120.7906 -9120.7906 -9273.8914 -9273.8914 296.18402 296.18402 95545.135 95545.135 1234.6837 1234.6837 1863000 -9115.3113 -9115.3113 -9266.2458 -9266.2458 291.99301 291.99301 95471.777 95471.777 54.764756 54.764756 Loop time of 19.3035 on 1 procs for 1000 steps with 4000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.804 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.069 | 19.069 | 19.069 | 0.0 | 98.79 Neigh | 0.017973 | 0.017973 | 0.017973 | 0.0 | 0.09 Comm | 0.044134 | 0.044134 | 0.044134 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15284 | 0.15284 | 0.15284 | 0.0 | 0.79 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548642 ave 548642 max 548642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548642 Ave neighs/atom = 137.161 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136553151894, Press = 0.550335433961735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1863000 -9115.3113 -9115.3113 -9266.2458 -9266.2458 291.99301 291.99301 95471.777 95471.777 54.764756 54.764756 1864000 -9119.2731 -9119.2731 -9272.7755 -9272.7755 296.96065 296.96065 95506.906 95506.906 -663.12722 -663.12722 Loop time of 18.9926 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.652 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.779 | 18.779 | 18.779 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043531 | 0.043531 | 0.043531 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15115 | 0.15115 | 0.15115 | 0.0 | 0.80 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548884 ave 548884 max 548884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548884 Ave neighs/atom = 137.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136823172301, Press = 0.562606592103559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1864000 -9119.2731 -9119.2731 -9272.7755 -9272.7755 296.96065 296.96065 95506.906 95506.906 -663.12722 -663.12722 1865000 -9118.5604 -9118.5604 -9268.7953 -9268.7953 290.63953 290.63953 95507.683 95507.683 -1875.0256 -1875.0256 Loop time of 18.3324 on 1 procs for 1000 steps with 4000 atoms Performance: 4.713 ns/day, 5.092 hours/ns, 54.548 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.122 | 18.122 | 18.122 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042806 | 0.042806 | 0.042806 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548496 ave 548496 max 548496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548496 Ave neighs/atom = 137.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137935835576, Press = 0.542776095178981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1865000 -9118.5604 -9118.5604 -9268.7953 -9268.7953 290.63953 290.63953 95507.683 95507.683 -1875.0256 -1875.0256 1866000 -9115.0271 -9115.0271 -9269.1588 -9269.1588 298.17813 298.17813 95489.507 95489.507 -1159.0999 -1159.0999 Loop time of 18.7071 on 1 procs for 1000 steps with 4000 atoms Performance: 4.619 ns/day, 5.196 hours/ns, 53.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.495 | 18.495 | 18.495 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043407 | 0.043407 | 0.043407 | 0.0 | 0.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.15019 | 0.15019 | 0.15019 | 0.0 | 0.80 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548652 ave 548652 max 548652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548652 Ave neighs/atom = 137.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138304295013, Press = 0.554191485108297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1866000 -9115.0271 -9115.0271 -9269.1588 -9269.1588 298.17813 298.17813 95489.507 95489.507 -1159.0999 -1159.0999 1867000 -9119.2306 -9119.2306 -9268.797 -9268.797 289.34636 289.34636 95476.944 95476.944 1262.6146 1262.6146 Loop time of 18.8695 on 1 procs for 1000 steps with 4000 atoms Performance: 4.579 ns/day, 5.242 hours/ns, 52.996 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.654 | 18.654 | 18.654 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043875 | 0.043875 | 0.043875 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15231 | 0.15231 | 0.15231 | 0.0 | 0.81 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548722 ave 548722 max 548722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548722 Ave neighs/atom = 137.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137825063599, Press = 0.576320908880143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1867000 -9119.2306 -9119.2306 -9268.797 -9268.797 289.34636 289.34636 95476.944 95476.944 1262.6146 1262.6146 1868000 -9116.0179 -9116.0179 -9270.227 -9270.227 298.32796 298.32796 95390.848 95390.848 3884.7618 3884.7618 Loop time of 18.3845 on 1 procs for 1000 steps with 4000 atoms Performance: 4.700 ns/day, 5.107 hours/ns, 54.394 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.173 | 18.173 | 18.173 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043174 | 0.043174 | 0.043174 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14918 | 0.14918 | 0.14918 | 0.0 | 0.81 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548808 ave 548808 max 548808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548808 Ave neighs/atom = 137.202 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137619339707, Press = 0.573797126988997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1868000 -9116.0179 -9116.0179 -9270.227 -9270.227 298.32796 298.32796 95390.848 95390.848 3884.7618 3884.7618 1869000 -9118.4582 -9118.4582 -9271.6808 -9271.6808 296.41937 296.41937 95451.816 95451.816 160.35408 160.35408 Loop time of 18.9605 on 1 procs for 1000 steps with 4000 atoms Performance: 4.557 ns/day, 5.267 hours/ns, 52.741 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.747 | 18.747 | 18.747 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043829 | 0.043829 | 0.043829 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15098 | 0.15098 | 0.15098 | 0.0 | 0.80 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549092 ave 549092 max 549092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549092 Ave neighs/atom = 137.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137774662774, Press = 0.57109674306408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1869000 -9118.4582 -9118.4582 -9271.6808 -9271.6808 296.41937 296.41937 95451.816 95451.816 160.35408 160.35408 1870000 -9126.011 -9126.011 -9274.9236 -9274.9236 288.0815 288.0815 95497.864 95497.864 -486.81612 -486.81612 Loop time of 19.0828 on 1 procs for 1000 steps with 4000 atoms Performance: 4.528 ns/day, 5.301 hours/ns, 52.403 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.855 | 18.855 | 18.855 | 0.0 | 98.81 Neigh | 0.013374 | 0.013374 | 0.013374 | 0.0 | 0.07 Comm | 0.043834 | 0.043834 | 0.043834 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15148 | 0.15148 | 0.15148 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548272 ave 548272 max 548272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548272 Ave neighs/atom = 137.068 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137053828962, Press = 0.554354462384089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1870000 -9126.011 -9126.011 -9274.9236 -9274.9236 288.0815 288.0815 95497.864 95497.864 -486.81612 -486.81612 1871000 -9118.292 -9118.292 -9268.5086 -9268.5086 290.60425 290.60425 95500.911 95500.911 -232.17939 -232.17939 Loop time of 19.1286 on 1 procs for 1000 steps with 4000 atoms Performance: 4.517 ns/day, 5.314 hours/ns, 52.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.913 | 18.913 | 18.913 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044028 | 0.044028 | 0.044028 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15219 | 0.15219 | 0.15219 | 0.0 | 0.80 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548528 ave 548528 max 548528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548528 Ave neighs/atom = 137.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136513774751, Press = 0.549386902977721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1871000 -9118.292 -9118.292 -9268.5086 -9268.5086 290.60425 290.60425 95500.911 95500.911 -232.17939 -232.17939 1872000 -9120.4016 -9120.4016 -9269.0241 -9269.0241 287.5202 287.5202 95566.997 95566.997 970.57898 970.57898 Loop time of 19.5799 on 1 procs for 1000 steps with 4000 atoms Performance: 4.413 ns/day, 5.439 hours/ns, 51.073 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.362 | 19.362 | 19.362 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04472 | 0.04472 | 0.04472 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15348 | 0.15348 | 0.15348 | 0.0 | 0.78 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548692 ave 548692 max 548692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548692 Ave neighs/atom = 137.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135936052764, Press = 0.568755379568923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1872000 -9120.4016 -9120.4016 -9269.0241 -9269.0241 287.5202 287.5202 95566.997 95566.997 970.57898 970.57898 1873000 -9118.249 -9118.249 -9269.3378 -9269.3378 292.29147 292.29147 95469.793 95469.793 1108.5178 1108.5178 Loop time of 19.001 on 1 procs for 1000 steps with 4000 atoms Performance: 4.547 ns/day, 5.278 hours/ns, 52.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.786 | 18.786 | 18.786 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043784 | 0.043784 | 0.043784 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.80 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548390 ave 548390 max 548390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548390 Ave neighs/atom = 137.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13560365621, Press = 0.569925233124907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1873000 -9118.249 -9118.249 -9269.3378 -9269.3378 292.29147 292.29147 95469.793 95469.793 1108.5178 1108.5178 1874000 -9119.3818 -9119.3818 -9268.8819 -9268.8819 289.21818 289.21818 95566.597 95566.597 77.293574 77.293574 Loop time of 19.6495 on 1 procs for 1000 steps with 4000 atoms Performance: 4.397 ns/day, 5.458 hours/ns, 50.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.432 | 19.432 | 19.432 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044743 | 0.044743 | 0.044743 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.78 Other | | 0.01933 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548926 ave 548926 max 548926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548926 Ave neighs/atom = 137.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135560128731, Press = 0.557119723824117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1874000 -9119.3818 -9119.3818 -9268.8819 -9268.8819 289.21818 289.21818 95566.597 95566.597 77.293574 77.293574 1875000 -9121.565 -9121.565 -9269.9243 -9269.9243 287.01115 287.01115 95551.194 95551.194 -2454.5334 -2454.5334 Loop time of 18.4871 on 1 procs for 1000 steps with 4000 atoms Performance: 4.674 ns/day, 5.135 hours/ns, 54.092 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.275 | 18.275 | 18.275 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043125 | 0.043125 | 0.043125 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14988 | 0.14988 | 0.14988 | 0.0 | 0.81 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548202 ave 548202 max 548202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548202 Ave neighs/atom = 137.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136473453448, Press = 0.568523836234789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1875000 -9121.565 -9121.565 -9269.9243 -9269.9243 287.01115 287.01115 95551.194 95551.194 -2454.5334 -2454.5334 1876000 -9119.4568 -9119.4568 -9268.3355 -9268.3355 288.01595 288.01595 95477.092 95477.092 3218.5444 3218.5444 Loop time of 19.478 on 1 procs for 1000 steps with 4000 atoms Performance: 4.436 ns/day, 5.411 hours/ns, 51.340 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.262 | 19.262 | 19.262 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04433 | 0.04433 | 0.04433 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.78 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548388 ave 548388 max 548388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548388 Ave neighs/atom = 137.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136771828042, Press = 0.56169884484633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1876000 -9119.4568 -9119.4568 -9268.3355 -9268.3355 288.01595 288.01595 95477.092 95477.092 3218.5444 3218.5444 1877000 -9118.8698 -9118.8698 -9269.2629 -9269.2629 290.94573 290.94573 95536.957 95536.957 536.88312 536.88312 Loop time of 19.427 on 1 procs for 1000 steps with 4000 atoms Performance: 4.447 ns/day, 5.396 hours/ns, 51.475 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.21 | 19.21 | 19.21 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044317 | 0.044317 | 0.044317 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15347 | 0.15347 | 0.15347 | 0.0 | 0.79 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548872 ave 548872 max 548872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548872 Ave neighs/atom = 137.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136765908041, Press = 0.568366620329586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1877000 -9118.8698 -9118.8698 -9269.2629 -9269.2629 290.94573 290.94573 95536.957 95536.957 536.88312 536.88312 1878000 -9121.1052 -9121.1052 -9269.0454 -9269.0454 286.20031 286.20031 95491.553 95491.553 964.84883 964.84883 Loop time of 18.9487 on 1 procs for 1000 steps with 4000 atoms Performance: 4.560 ns/day, 5.264 hours/ns, 52.774 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.734 | 18.734 | 18.734 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043991 | 0.043991 | 0.043991 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15167 | 0.15167 | 0.15167 | 0.0 | 0.80 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548348 ave 548348 max 548348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548348 Ave neighs/atom = 137.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13703559991, Press = 0.55878851411778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1878000 -9121.1052 -9121.1052 -9269.0454 -9269.0454 286.20031 286.20031 95491.553 95491.553 964.84883 964.84883 1879000 -9115.5615 -9115.5615 -9269.9489 -9269.9489 298.67292 298.67292 95482.478 95482.478 1572.4301 1572.4301 Loop time of 18.8277 on 1 procs for 1000 steps with 4000 atoms Performance: 4.589 ns/day, 5.230 hours/ns, 53.113 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.614 | 18.614 | 18.614 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043737 | 0.043737 | 0.043737 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15112 | 0.15112 | 0.15112 | 0.0 | 0.80 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548614 ave 548614 max 548614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548614 Ave neighs/atom = 137.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137259983519, Press = 0.552420993380421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1879000 -9115.5615 -9115.5615 -9269.9489 -9269.9489 298.67292 298.67292 95482.478 95482.478 1572.4301 1572.4301 1880000 -9121.0187 -9121.0187 -9271.4605 -9271.4605 291.03996 291.03996 95527.63 95527.63 -2106.0806 -2106.0806 Loop time of 19.0678 on 1 procs for 1000 steps with 4000 atoms Performance: 4.531 ns/day, 5.297 hours/ns, 52.444 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.853 | 18.853 | 18.853 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043825 | 0.043825 | 0.043825 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.152 | 0.152 | 0.152 | 0.0 | 0.80 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548664 ave 548664 max 548664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548664 Ave neighs/atom = 137.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137419815975, Press = 0.56181825525282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1880000 -9121.0187 -9121.0187 -9271.4605 -9271.4605 291.03996 291.03996 95527.63 95527.63 -2106.0806 -2106.0806 1881000 -9114.4619 -9114.4619 -9269.0094 -9269.0094 298.98267 298.98267 95476.728 95476.728 3805.6214 3805.6214 Loop time of 18.2288 on 1 procs for 1000 steps with 4000 atoms Performance: 4.740 ns/day, 5.064 hours/ns, 54.858 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.019 | 18.019 | 18.019 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042964 | 0.042964 | 0.042964 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14854 | 0.14854 | 0.14854 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548646 ave 548646 max 548646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548646 Ave neighs/atom = 137.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138202118125, Press = 0.580430505675428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1881000 -9114.4619 -9114.4619 -9269.0094 -9269.0094 298.98267 298.98267 95476.728 95476.728 3805.6214 3805.6214 1882000 -9116.4646 -9116.4646 -9266.7284 -9266.7284 290.69538 290.69538 95521.819 95521.819 -2623.7733 -2623.7733 Loop time of 18.3339 on 1 procs for 1000 steps with 4000 atoms Performance: 4.713 ns/day, 5.093 hours/ns, 54.544 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.124 | 18.124 | 18.124 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042805 | 0.042805 | 0.042805 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14859 | 0.14859 | 0.14859 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548778 ave 548778 max 548778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548778 Ave neighs/atom = 137.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138938051685, Press = 0.550224476723413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1882000 -9116.4646 -9116.4646 -9266.7284 -9266.7284 290.69538 290.69538 95521.819 95521.819 -2623.7733 -2623.7733 1883000 -9121.5234 -9121.5234 -9271.5242 -9271.5242 290.18669 290.18669 95585.761 95585.761 -975.22103 -975.22103 Loop time of 18.3389 on 1 procs for 1000 steps with 4000 atoms Performance: 4.711 ns/day, 5.094 hours/ns, 54.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.113 | 18.113 | 18.113 | 0.0 | 98.77 Neigh | 0.014701 | 0.014701 | 0.014701 | 0.0 | 0.08 Comm | 0.043519 | 0.043519 | 0.043519 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14933 | 0.14933 | 0.14933 | 0.0 | 0.81 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548394 ave 548394 max 548394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548394 Ave neighs/atom = 137.099 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138812840267, Press = 0.556748998054405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1883000 -9121.5234 -9121.5234 -9271.5242 -9271.5242 290.18669 290.18669 95585.761 95585.761 -975.22103 -975.22103 1884000 -9118.5536 -9118.5536 -9271.615 -9271.615 296.1077 296.1077 95484.329 95484.329 1707.5856 1707.5856 Loop time of 18.6429 on 1 procs for 1000 steps with 4000 atoms Performance: 4.634 ns/day, 5.179 hours/ns, 53.640 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.43 | 18.43 | 18.43 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043204 | 0.043204 | 0.043204 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15045 | 0.15045 | 0.15045 | 0.0 | 0.81 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547920 ave 547920 max 547920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547920 Ave neighs/atom = 136.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139056751267, Press = 0.564099596113661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1884000 -9118.5536 -9118.5536 -9271.615 -9271.615 296.1077 296.1077 95484.329 95484.329 1707.5856 1707.5856 1885000 -9121.1235 -9121.1235 -9269.9769 -9269.9769 287.96706 287.96706 95570.316 95570.316 -702.28673 -702.28673 Loop time of 19.2559 on 1 procs for 1000 steps with 4000 atoms Performance: 4.487 ns/day, 5.349 hours/ns, 51.932 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.04 | 19.04 | 19.04 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044341 | 0.044341 | 0.044341 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1521 | 0.1521 | 0.1521 | 0.0 | 0.79 Other | | 0.01933 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548586 ave 548586 max 548586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548586 Ave neighs/atom = 137.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138365920566, Press = 0.567067774920585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1885000 -9121.1235 -9121.1235 -9269.9769 -9269.9769 287.96706 287.96706 95570.316 95570.316 -702.28673 -702.28673 1886000 -9118.2785 -9118.2785 -9269.7122 -9269.7122 292.95879 292.95879 95570.633 95570.633 -3357.247 -3357.247 Loop time of 18.5667 on 1 procs for 1000 steps with 4000 atoms Performance: 4.654 ns/day, 5.157 hours/ns, 53.860 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.338 | 18.338 | 18.338 | 0.0 | 98.77 Neigh | 0.016704 | 0.016704 | 0.016704 | 0.0 | 0.09 Comm | 0.043372 | 0.043372 | 0.043372 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14988 | 0.14988 | 0.14988 | 0.0 | 0.81 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548692 ave 548692 max 548692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548692 Ave neighs/atom = 137.173 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137835684465, Press = 0.551213595107398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1886000 -9118.2785 -9118.2785 -9269.7122 -9269.7122 292.95879 292.95879 95570.633 95570.633 -3357.247 -3357.247 1887000 -9124.639 -9124.639 -9273.8562 -9273.8562 288.67067 288.67067 95578.285 95578.285 -2443.1067 -2443.1067 Loop time of 18.9766 on 1 procs for 1000 steps with 4000 atoms Performance: 4.553 ns/day, 5.271 hours/ns, 52.696 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.761 | 18.761 | 18.761 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044588 | 0.044588 | 0.044588 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15185 | 0.15185 | 0.15185 | 0.0 | 0.80 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548208 ave 548208 max 548208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548208 Ave neighs/atom = 137.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136664328177, Press = 0.558885039950573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1887000 -9124.639 -9124.639 -9273.8562 -9273.8562 288.67067 288.67067 95578.285 95578.285 -2443.1067 -2443.1067 1888000 -9118.6628 -9118.6628 -9271.5091 -9271.5091 295.69137 295.69137 95512.508 95512.508 1225.9572 1225.9572 Loop time of 18.6435 on 1 procs for 1000 steps with 4000 atoms Performance: 4.634 ns/day, 5.179 hours/ns, 53.638 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.431 | 18.431 | 18.431 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043338 | 0.043338 | 0.043338 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548014 ave 548014 max 548014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548014 Ave neighs/atom = 137.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13614610936, Press = 0.567880489941332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1888000 -9118.6628 -9118.6628 -9271.5091 -9271.5091 295.69137 295.69137 95512.508 95512.508 1225.9572 1225.9572 1889000 -9121.6413 -9121.6413 -9270.1704 -9270.1704 287.33958 287.33958 95596.359 95596.359 -1367.2124 -1367.2124 Loop time of 18.262 on 1 procs for 1000 steps with 4000 atoms Performance: 4.731 ns/day, 5.073 hours/ns, 54.759 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.051 | 18.051 | 18.051 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042972 | 0.042972 | 0.042972 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14889 | 0.14889 | 0.14889 | 0.0 | 0.82 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548390 ave 548390 max 548390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548390 Ave neighs/atom = 137.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136224709077, Press = 0.574176908979843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1889000 -9121.6413 -9121.6413 -9270.1704 -9270.1704 287.33958 287.33958 95596.359 95596.359 -1367.2124 -1367.2124 1890000 -9116.3608 -9116.3608 -9267.3589 -9267.3589 292.11612 292.11612 95617.242 95617.242 -1533.606 -1533.606 Loop time of 17.9561 on 1 procs for 1000 steps with 4000 atoms Performance: 4.812 ns/day, 4.988 hours/ns, 55.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.747 | 17.747 | 17.747 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042458 | 0.042458 | 0.042458 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14757 | 0.14757 | 0.14757 | 0.0 | 0.82 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547884 ave 547884 max 547884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547884 Ave neighs/atom = 136.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137178571869, Press = 0.543191643126677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1890000 -9116.3608 -9116.3608 -9267.3589 -9267.3589 292.11612 292.11612 95617.242 95617.242 -1533.606 -1533.606 1891000 -9122.6234 -9122.6234 -9274.3327 -9274.3327 293.49199 293.49199 95496.808 95496.808 1774.4843 1774.4843 Loop time of 19.2281 on 1 procs for 1000 steps with 4000 atoms Performance: 4.493 ns/day, 5.341 hours/ns, 52.007 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19 | 19 | 19 | 0.0 | 98.81 Neigh | 0.013203 | 0.013203 | 0.013203 | 0.0 | 0.07 Comm | 0.044173 | 0.044173 | 0.044173 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15185 | 0.15185 | 0.15185 | 0.0 | 0.79 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548940 ave 548940 max 548940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548940 Ave neighs/atom = 137.235 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136969427176, Press = 0.552712201784915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1891000 -9122.6234 -9122.6234 -9274.3327 -9274.3327 293.49199 293.49199 95496.808 95496.808 1774.4843 1774.4843 1892000 -9118.4892 -9118.4892 -9269.2201 -9269.2201 291.5993 291.5993 95585.689 95585.689 182.88397 182.88397 Loop time of 18.56 on 1 procs for 1000 steps with 4000 atoms Performance: 4.655 ns/day, 5.156 hours/ns, 53.879 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.347 | 18.347 | 18.347 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043282 | 0.043282 | 0.043282 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.81 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548648 ave 548648 max 548648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548648 Ave neighs/atom = 137.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136558783928, Press = 0.564356552843063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1892000 -9118.4892 -9118.4892 -9269.2201 -9269.2201 291.5993 291.5993 95585.689 95585.689 182.88397 182.88397 1893000 -9122.3169 -9122.3169 -9272.4093 -9272.4093 290.36392 290.36392 95416.846 95416.846 4113.3519 4113.3519 Loop time of 18.6926 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.192 hours/ns, 53.497 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.478 | 18.478 | 18.478 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04369 | 0.04369 | 0.04369 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15156 | 0.15156 | 0.15156 | 0.0 | 0.81 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548082 ave 548082 max 548082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548082 Ave neighs/atom = 137.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136258764728, Press = 0.551767343853192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1893000 -9122.3169 -9122.3169 -9272.4093 -9272.4093 290.36392 290.36392 95416.846 95416.846 4113.3519 4113.3519 1894000 -9121.9039 -9121.9039 -9271.597 -9271.597 289.59154 289.59154 95451.685 95451.685 262.45063 262.45063 Loop time of 18.124 on 1 procs for 1000 steps with 4000 atoms Performance: 4.767 ns/day, 5.034 hours/ns, 55.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.914 | 17.914 | 17.914 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043067 | 0.043067 | 0.043067 | 0.0 | 0.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.82 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549256 ave 549256 max 549256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549256 Ave neighs/atom = 137.314 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13564695807, Press = 0.553341381877631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1894000 -9121.9039 -9121.9039 -9271.597 -9271.597 289.59154 289.59154 95451.685 95451.685 262.45063 262.45063 1895000 -9120.7986 -9120.7986 -9272.4503 -9272.4503 293.38063 293.38063 95477.84 95477.84 51.32496 51.32496 Loop time of 17.9418 on 1 procs for 1000 steps with 4000 atoms Performance: 4.816 ns/day, 4.984 hours/ns, 55.736 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.733 | 17.733 | 17.733 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042475 | 0.042475 | 0.042475 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1479 | 0.1479 | 0.1479 | 0.0 | 0.82 Other | | 0.01891 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548840 ave 548840 max 548840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548840 Ave neighs/atom = 137.21 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135534128508, Press = 0.566464773585937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1895000 -9120.7986 -9120.7986 -9272.4503 -9272.4503 293.38063 293.38063 95477.84 95477.84 51.32496 51.32496 1896000 -9121.5836 -9121.5836 -9273.0472 -9273.0472 293.01659 293.01659 95556.988 95556.988 -2051.3965 -2051.3965 Loop time of 18.3512 on 1 procs for 1000 steps with 4000 atoms Performance: 4.708 ns/day, 5.098 hours/ns, 54.492 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.14 | 18.14 | 18.14 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0433 | 0.0433 | 0.0433 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548838 ave 548838 max 548838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548838 Ave neighs/atom = 137.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134392610433, Press = 0.542028821157614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1896000 -9121.5836 -9121.5836 -9273.0472 -9273.0472 293.01659 293.01659 95556.988 95556.988 -2051.3965 -2051.3965 1897000 -9120.744 -9120.744 -9271.7171 -9271.7171 292.06788 292.06788 95568.942 95568.942 -1015.0305 -1015.0305 Loop time of 18.0259 on 1 procs for 1000 steps with 4000 atoms Performance: 4.793 ns/day, 5.007 hours/ns, 55.476 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.816 | 17.816 | 17.816 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042681 | 0.042681 | 0.042681 | 0.0 | 0.24 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.14846 | 0.14846 | 0.14846 | 0.0 | 0.82 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548300 ave 548300 max 548300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548300 Ave neighs/atom = 137.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134247349871, Press = 0.556661587126681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1897000 -9120.744 -9120.744 -9271.7171 -9271.7171 292.06788 292.06788 95568.942 95568.942 -1015.0305 -1015.0305 1898000 -9124.622 -9124.622 -9275.4603 -9275.4603 291.80696 291.80696 95525.759 95525.759 -114.76383 -114.76383 Loop time of 18.2485 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.069 hours/ns, 54.799 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.025 | 18.025 | 18.025 | 0.0 | 98.78 Neigh | 0.013298 | 0.013298 | 0.013298 | 0.0 | 0.07 Comm | 0.043121 | 0.043121 | 0.043121 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14841 | 0.14841 | 0.14841 | 0.0 | 0.81 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548498 ave 548498 max 548498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548498 Ave neighs/atom = 137.125 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133175138047, Press = 0.551555130990249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1898000 -9124.622 -9124.622 -9275.4603 -9275.4603 291.80696 291.80696 95525.759 95525.759 -114.76383 -114.76383 1899000 -9123.9673 -9123.9673 -9273.5297 -9273.5297 289.3386 289.3386 95476.587 95476.587 489.82787 489.82787 Loop time of 18.8675 on 1 procs for 1000 steps with 4000 atoms Performance: 4.579 ns/day, 5.241 hours/ns, 53.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.654 | 18.654 | 18.654 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043678 | 0.043678 | 0.043678 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548428 ave 548428 max 548428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548428 Ave neighs/atom = 137.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133416741052, Press = 0.530767997345138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1899000 -9123.9673 -9123.9673 -9273.5297 -9273.5297 289.3386 289.3386 95476.587 95476.587 489.82787 489.82787 1900000 -9119.3942 -9119.3942 -9269.9707 -9269.9707 291.30041 291.30041 95508.826 95508.826 -142.59586 -142.59586 Loop time of 18.1229 on 1 procs for 1000 steps with 4000 atoms Performance: 4.767 ns/day, 5.034 hours/ns, 55.179 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.894 | 17.894 | 17.894 | 0.0 | 98.74 Neigh | 0.01904 | 0.01904 | 0.01904 | 0.0 | 0.11 Comm | 0.043257 | 0.043257 | 0.043257 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14759 | 0.14759 | 0.14759 | 0.0 | 0.81 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548432 ave 548432 max 548432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548432 Ave neighs/atom = 137.108 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133035904967, Press = 0.545142196191777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1900000 -9119.3942 -9119.3942 -9269.9707 -9269.9707 291.30041 291.30041 95508.826 95508.826 -142.59586 -142.59586 1901000 -9126.5759 -9126.5759 -9275.8548 -9275.8548 288.79013 288.79013 95438.289 95438.289 19.577614 19.577614 Loop time of 18.6526 on 1 procs for 1000 steps with 4000 atoms Performance: 4.632 ns/day, 5.181 hours/ns, 53.612 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.44 | 18.44 | 18.44 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043128 | 0.043128 | 0.043128 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.81 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548670 ave 548670 max 548670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548670 Ave neighs/atom = 137.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13229348331, Press = 0.55239255627601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1901000 -9126.5759 -9126.5759 -9275.8548 -9275.8548 288.79013 288.79013 95438.289 95438.289 19.577614 19.577614 1902000 -9120.1542 -9120.1542 -9273.057 -9273.057 295.8009 295.8009 95475.023 95475.023 1121.8512 1121.8512 Loop time of 19.2688 on 1 procs for 1000 steps with 4000 atoms Performance: 4.484 ns/day, 5.352 hours/ns, 51.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.052 | 19.052 | 19.052 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044236 | 0.044236 | 0.044236 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15287 | 0.15287 | 0.15287 | 0.0 | 0.79 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548962 ave 548962 max 548962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548962 Ave neighs/atom = 137.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131642963403, Press = 0.548371120025068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1902000 -9120.1542 -9120.1542 -9273.057 -9273.057 295.8009 295.8009 95475.023 95475.023 1121.8512 1121.8512 1903000 -9123.2454 -9123.2454 -9272.1859 -9272.1859 288.13552 288.13552 95512.681 95512.681 -157.0924 -157.0924 Loop time of 18.0626 on 1 procs for 1000 steps with 4000 atoms Performance: 4.783 ns/day, 5.017 hours/ns, 55.363 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.836 | 17.836 | 17.836 | 0.0 | 98.74 Neigh | 0.013196 | 0.013196 | 0.013196 | 0.0 | 0.07 Comm | 0.04274 | 0.04274 | 0.04274 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.83 Other | | 0.02018 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548462 ave 548462 max 548462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548462 Ave neighs/atom = 137.115 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130907632371, Press = 0.54850167576886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1903000 -9123.2454 -9123.2454 -9272.1859 -9272.1859 288.13552 288.13552 95512.681 95512.681 -157.0924 -157.0924 1904000 -9117.9408 -9117.9408 -9269.5354 -9269.5354 293.27007 293.27007 95527.826 95527.826 2289.7093 2289.7093 Loop time of 18.8627 on 1 procs for 1000 steps with 4000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.015 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.649 | 18.649 | 18.649 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043732 | 0.043732 | 0.043732 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15068 | 0.15068 | 0.15068 | 0.0 | 0.80 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548290 ave 548290 max 548290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548290 Ave neighs/atom = 137.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131236289703, Press = 0.561806791002211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1904000 -9117.9408 -9117.9408 -9269.5354 -9269.5354 293.27007 293.27007 95527.826 95527.826 2289.7093 2289.7093 1905000 -9119.5153 -9119.5153 -9271.9282 -9271.9282 294.85307 294.85307 95534.178 95534.178 693.11744 693.11744 Loop time of 18.9954 on 1 procs for 1000 steps with 4000 atoms Performance: 4.548 ns/day, 5.277 hours/ns, 52.644 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.78 | 18.78 | 18.78 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043754 | 0.043754 | 0.043754 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.80 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548440 ave 548440 max 548440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548440 Ave neighs/atom = 137.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131065295745, Press = 0.533814398746414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1905000 -9119.5153 -9119.5153 -9271.9282 -9271.9282 294.85307 294.85307 95534.178 95534.178 693.11744 693.11744 1906000 -9120.9018 -9120.9018 -9273.7418 -9273.7418 295.6793 295.6793 95549.755 95549.755 175.94269 175.94269 Loop time of 18.1882 on 1 procs for 1000 steps with 4000 atoms Performance: 4.750 ns/day, 5.052 hours/ns, 54.981 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.962 | 17.962 | 17.962 | 0.0 | 98.76 Neigh | 0.01572 | 0.01572 | 0.01572 | 0.0 | 0.09 Comm | 0.042861 | 0.042861 | 0.042861 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.82 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548830 ave 548830 max 548830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548830 Ave neighs/atom = 137.208 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131972228967, Press = 0.544181596869013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1906000 -9120.9018 -9120.9018 -9273.7418 -9273.7418 295.6793 295.6793 95549.755 95549.755 175.94269 175.94269 1907000 -9125.4754 -9125.4754 -9275.0172 -9275.0172 289.29872 289.29872 95543.346 95543.346 -618.65551 -618.65551 Loop time of 19.0671 on 1 procs for 1000 steps with 4000 atoms Performance: 4.531 ns/day, 5.296 hours/ns, 52.446 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.853 | 18.853 | 18.853 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043565 | 0.043565 | 0.043565 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15178 | 0.15178 | 0.15178 | 0.0 | 0.80 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548542 ave 548542 max 548542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548542 Ave neighs/atom = 137.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131949626316, Press = 0.533168651221515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1907000 -9125.4754 -9125.4754 -9275.0172 -9275.0172 289.29872 289.29872 95543.346 95543.346 -618.65551 -618.65551 1908000 -9120.9316 -9120.9316 -9274.0288 -9274.0288 296.17689 296.17689 95565.911 95565.911 -136.84578 -136.84578 Loop time of 19.0098 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.280 hours/ns, 52.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.795 | 18.795 | 18.795 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043822 | 0.043822 | 0.043822 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15157 | 0.15157 | 0.15157 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548346 ave 548346 max 548346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548346 Ave neighs/atom = 137.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131272796962, Press = 0.555639749174061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1908000 -9120.9316 -9120.9316 -9274.0288 -9274.0288 296.17689 296.17689 95565.911 95565.911 -136.84578 -136.84578 1909000 -9128.7667 -9128.7667 -9277.6585 -9277.6585 288.04128 288.04128 95525.84 95525.84 -470.35384 -470.35384 Loop time of 18.9752 on 1 procs for 1000 steps with 4000 atoms Performance: 4.553 ns/day, 5.271 hours/ns, 52.700 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.761 | 18.761 | 18.761 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043858 | 0.043858 | 0.043858 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.80 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548222 ave 548222 max 548222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548222 Ave neighs/atom = 137.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130670969647, Press = 0.550841713945998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1909000 -9128.7667 -9128.7667 -9277.6585 -9277.6585 288.04128 288.04128 95525.84 95525.84 -470.35384 -470.35384 1910000 -9120.1392 -9120.1392 -9272.4989 -9272.4989 294.75014 294.75014 95630.238 95630.238 59.674548 59.674548 Loop time of 17.7764 on 1 procs for 1000 steps with 4000 atoms Performance: 4.860 ns/day, 4.938 hours/ns, 56.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.568 | 17.568 | 17.568 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042582 | 0.042582 | 0.042582 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14715 | 0.14715 | 0.14715 | 0.0 | 0.83 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548322 ave 548322 max 548322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548322 Ave neighs/atom = 137.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.129780224344, Press = 0.538589847506031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1910000 -9120.1392 -9120.1392 -9272.4989 -9272.4989 294.75014 294.75014 95630.238 95630.238 59.674548 59.674548 1911000 -9126.2551 -9126.2551 -9275.9083 -9275.9083 289.51424 289.51424 95500.763 95500.763 1603.5637 1603.5637 Loop time of 18.3763 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.105 hours/ns, 54.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.165 | 18.165 | 18.165 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043267 | 0.043267 | 0.043267 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14911 | 0.14911 | 0.14911 | 0.0 | 0.81 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548052 ave 548052 max 548052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548052 Ave neighs/atom = 137.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.129170270337, Press = 0.554135098854981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1911000 -9126.2551 -9126.2551 -9275.9083 -9275.9083 289.51424 289.51424 95500.763 95500.763 1603.5637 1603.5637 1912000 -9119.7406 -9119.7406 -9272.1393 -9272.1393 294.82577 294.82577 95593.774 95593.774 -3631.9981 -3631.9981 Loop time of 19.0322 on 1 procs for 1000 steps with 4000 atoms Performance: 4.540 ns/day, 5.287 hours/ns, 52.543 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.818 | 18.818 | 18.818 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043763 | 0.043763 | 0.043763 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.1516 | 0.1516 | 0.1516 | 0.0 | 0.80 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548878 ave 548878 max 548878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548878 Ave neighs/atom = 137.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128518423893, Press = 0.535092738125924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1912000 -9119.7406 -9119.7406 -9272.1393 -9272.1393 294.82577 294.82577 95593.774 95593.774 -3631.9981 -3631.9981 1913000 -9125.4696 -9125.4696 -9277.4304 -9277.4304 293.97841 293.97841 95558.343 95558.343 -840.34643 -840.34643 Loop time of 18.692 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.192 hours/ns, 53.499 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.479 | 18.479 | 18.479 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043428 | 0.043428 | 0.043428 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.80 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548100 ave 548100 max 548100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548100 Ave neighs/atom = 137.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128729502207, Press = 0.55232501012881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1913000 -9125.4696 -9125.4696 -9277.4304 -9277.4304 293.97841 293.97841 95558.343 95558.343 -840.34643 -840.34643 1914000 -9120.0598 -9120.0598 -9272.985 -9272.985 295.84415 295.84415 95509.535 95509.535 1871.5868 1871.5868 Loop time of 18.3306 on 1 procs for 1000 steps with 4000 atoms Performance: 4.713 ns/day, 5.092 hours/ns, 54.554 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.12 | 18.12 | 18.12 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043076 | 0.043076 | 0.043076 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14875 | 0.14875 | 0.14875 | 0.0 | 0.81 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548366 ave 548366 max 548366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548366 Ave neighs/atom = 137.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128614102318, Press = 0.540922210480893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1914000 -9120.0598 -9120.0598 -9272.985 -9272.985 295.84415 295.84415 95509.535 95509.535 1871.5868 1871.5868 1915000 -9125.2847 -9125.2847 -9273.5943 -9273.5943 286.9151 286.9151 95478.987 95478.987 2901.0526 2901.0526 Loop time of 18.2398 on 1 procs for 1000 steps with 4000 atoms Performance: 4.737 ns/day, 5.067 hours/ns, 54.825 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.03 | 18.03 | 18.03 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042986 | 0.042986 | 0.042986 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1484 | 0.1484 | 0.1484 | 0.0 | 0.81 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548632 ave 548632 max 548632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548632 Ave neighs/atom = 137.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12804324847, Press = 0.543638486117865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1915000 -9125.2847 -9125.2847 -9273.5943 -9273.5943 286.9151 286.9151 95478.987 95478.987 2901.0526 2901.0526 1916000 -9123.0528 -9123.0528 -9273.7941 -9273.7941 291.61917 291.61917 95619.697 95619.697 2002.2922 2002.2922 Loop time of 18.4793 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.133 hours/ns, 54.114 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.267 | 18.267 | 18.267 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043521 | 0.043521 | 0.043521 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15001 | 0.15001 | 0.15001 | 0.0 | 0.81 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548766 ave 548766 max 548766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548766 Ave neighs/atom = 137.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12839407133, Press = 0.554310953280865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1916000 -9123.0528 -9123.0528 -9273.7941 -9273.7941 291.61917 291.61917 95619.697 95619.697 2002.2922 2002.2922 1917000 -9126.7384 -9126.7384 -9279.4964 -9279.4964 295.52072 295.52072 95686.319 95686.319 -1579.6919 -1579.6919 Loop time of 18.2444 on 1 procs for 1000 steps with 4000 atoms Performance: 4.736 ns/day, 5.068 hours/ns, 54.811 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.021 | 18.021 | 18.021 | 0.0 | 98.77 Neigh | 0.013457 | 0.013457 | 0.013457 | 0.0 | 0.07 Comm | 0.042913 | 0.042913 | 0.042913 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14832 | 0.14832 | 0.14832 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548544 ave 548544 max 548544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548544 Ave neighs/atom = 137.136 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1287744715, Press = 0.540382052629531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1917000 -9126.7384 -9126.7384 -9279.4964 -9279.4964 295.52072 295.52072 95686.319 95686.319 -1579.6919 -1579.6919 1918000 -9120.6221 -9120.6221 -9272.859 -9272.859 294.51262 294.51262 95635.651 95635.651 1739.4576 1739.4576 Loop time of 18.5529 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.154 hours/ns, 53.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.34 | 18.34 | 18.34 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043699 | 0.043699 | 0.043699 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14978 | 0.14978 | 0.14978 | 0.0 | 0.81 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547470 ave 547470 max 547470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547470 Ave neighs/atom = 136.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128716713568, Press = 0.561350350124942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1918000 -9120.6221 -9120.6221 -9272.859 -9272.859 294.51262 294.51262 95635.651 95635.651 1739.4576 1739.4576 1919000 -9119.0555 -9119.0555 -9272.1558 -9272.1558 296.18284 296.18284 95611.866 95611.866 985.39791 985.39791 Loop time of 18.3592 on 1 procs for 1000 steps with 4000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.469 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.149 | 18.149 | 18.149 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042893 | 0.042893 | 0.042893 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.81 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547682 ave 547682 max 547682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547682 Ave neighs/atom = 136.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12875645861, Press = 0.531247868566001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1919000 -9119.0555 -9119.0555 -9272.1558 -9272.1558 296.18284 296.18284 95611.866 95611.866 985.39791 985.39791 1920000 -9125.0718 -9125.0718 -9274.7841 -9274.7841 289.62855 289.62855 95563.876 95563.876 498.10559 498.10559 Loop time of 18.9048 on 1 procs for 1000 steps with 4000 atoms Performance: 4.570 ns/day, 5.251 hours/ns, 52.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.673 | 18.673 | 18.673 | 0.0 | 98.77 Neigh | 0.018401 | 0.018401 | 0.018401 | 0.0 | 0.10 Comm | 0.043679 | 0.043679 | 0.043679 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15068 | 0.15068 | 0.15068 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548490 ave 548490 max 548490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548490 Ave neighs/atom = 137.123 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12827652887, Press = 0.547565579530871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1920000 -9125.0718 -9125.0718 -9274.7841 -9274.7841 289.62855 289.62855 95563.876 95563.876 498.10559 498.10559 1921000 -9120.2169 -9120.2169 -9276.8681 -9276.8681 303.05239 303.05239 95560.951 95560.951 876.31266 876.31266 Loop time of 19.1507 on 1 procs for 1000 steps with 4000 atoms Performance: 4.512 ns/day, 5.320 hours/ns, 52.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.936 | 18.936 | 18.936 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044204 | 0.044204 | 0.044204 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15144 | 0.15144 | 0.15144 | 0.0 | 0.79 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548118 ave 548118 max 548118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548118 Ave neighs/atom = 137.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127526768741, Press = 0.52760780557225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1921000 -9120.2169 -9120.2169 -9276.8681 -9276.8681 303.05239 303.05239 95560.951 95560.951 876.31266 876.31266 1922000 -9126.3962 -9126.3962 -9275.1151 -9275.1151 287.70683 287.70683 95574.192 95574.192 2775.4255 2775.4255 Loop time of 19.2027 on 1 procs for 1000 steps with 4000 atoms Performance: 4.499 ns/day, 5.334 hours/ns, 52.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.968 | 18.968 | 18.968 | 0.0 | 98.78 Neigh | 0.019043 | 0.019043 | 0.019043 | 0.0 | 0.10 Comm | 0.0442 | 0.0442 | 0.0442 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1521 | 0.1521 | 0.1521 | 0.0 | 0.79 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548568 ave 548568 max 548568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548568 Ave neighs/atom = 137.142 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127529672089, Press = 0.551444178966076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1922000 -9126.3962 -9126.3962 -9275.1151 -9275.1151 287.70683 287.70683 95574.192 95574.192 2775.4255 2775.4255 1923000 -9129.0325 -9129.0325 -9278.6603 -9278.6603 289.46496 289.46496 95574.665 95574.665 139.96734 139.96734 Loop time of 18.3584 on 1 procs for 1000 steps with 4000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.471 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.131 | 18.131 | 18.131 | 0.0 | 98.76 Neigh | 0.017624 | 0.017624 | 0.017624 | 0.0 | 0.10 Comm | 0.043077 | 0.043077 | 0.043077 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 0.81 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547992 ave 547992 max 547992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547992 Ave neighs/atom = 136.998 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127675362573, Press = 0.544730111399048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1923000 -9129.0325 -9129.0325 -9278.6603 -9278.6603 289.46496 289.46496 95574.665 95574.665 139.96734 139.96734 1924000 -9122.0551 -9122.0551 -9272.9422 -9272.9422 291.90136 291.90136 95643.102 95643.102 1850.7184 1850.7184 Loop time of 18.0333 on 1 procs for 1000 steps with 4000 atoms Performance: 4.791 ns/day, 5.009 hours/ns, 55.453 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.824 | 17.824 | 17.824 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042759 | 0.042759 | 0.042759 | 0.0 | 0.24 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14807 | 0.14807 | 0.14807 | 0.0 | 0.82 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548122 ave 548122 max 548122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548122 Ave neighs/atom = 137.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127612423885, Press = 0.554353359665843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1924000 -9122.0551 -9122.0551 -9272.9422 -9272.9422 291.90136 291.90136 95643.102 95643.102 1850.7184 1850.7184 1925000 -9127.6908 -9127.6908 -9277.4748 -9277.4748 289.7672 289.7672 95628.93 95628.93 -2093.7651 -2093.7651 Loop time of 17.68 on 1 procs for 1000 steps with 4000 atoms Performance: 4.887 ns/day, 4.911 hours/ns, 56.561 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.471 | 17.471 | 17.471 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044199 | 0.044199 | 0.044199 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1466 | 0.1466 | 0.1466 | 0.0 | 0.83 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547564 ave 547564 max 547564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547564 Ave neighs/atom = 136.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127868929067, Press = 0.545055300173736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1925000 -9127.6908 -9127.6908 -9277.4748 -9277.4748 289.7672 289.7672 95628.93 95628.93 -2093.7651 -2093.7651 1926000 -9123.8136 -9123.8136 -9276.3452 -9276.3452 295.08262 295.08262 95542.25 95542.25 696.93005 696.93005 Loop time of 18.5052 on 1 procs for 1000 steps with 4000 atoms Performance: 4.669 ns/day, 5.140 hours/ns, 54.039 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.294 | 18.294 | 18.294 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043348 | 0.043348 | 0.043348 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14908 | 0.14908 | 0.14908 | 0.0 | 0.81 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547724 ave 547724 max 547724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547724 Ave neighs/atom = 136.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127697429105, Press = 0.536679862598327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1926000 -9123.8136 -9123.8136 -9276.3452 -9276.3452 295.08262 295.08262 95542.25 95542.25 696.93005 696.93005 1927000 -9126.4465 -9126.4465 -9277.5091 -9277.5091 292.24075 292.24075 95518.296 95518.296 1509.979 1509.979 Loop time of 19.6116 on 1 procs for 1000 steps with 4000 atoms Performance: 4.406 ns/day, 5.448 hours/ns, 50.990 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.375 | 19.375 | 19.375 | 0.0 | 98.79 Neigh | 0.018447 | 0.018447 | 0.018447 | 0.0 | 0.09 Comm | 0.044639 | 0.044639 | 0.044639 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15405 | 0.15405 | 0.15405 | 0.0 | 0.79 Other | | 0.01947 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548136 ave 548136 max 548136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548136 Ave neighs/atom = 137.034 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127350059435, Press = 0.545596303408526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1927000 -9126.4465 -9126.4465 -9277.5091 -9277.5091 292.24075 292.24075 95518.296 95518.296 1509.979 1509.979 1928000 -9126.094 -9126.094 -9278.4503 -9278.4503 294.74366 294.74366 95668.535 95668.535 -314.83798 -314.83798 Loop time of 18.4233 on 1 procs for 1000 steps with 4000 atoms Performance: 4.690 ns/day, 5.118 hours/ns, 54.279 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.209 | 18.209 | 18.209 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045233 | 0.045233 | 0.045233 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.81 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548458 ave 548458 max 548458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548458 Ave neighs/atom = 137.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127427020626, Press = 0.542662260177473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1928000 -9126.094 -9126.094 -9278.4503 -9278.4503 294.74366 294.74366 95668.535 95668.535 -314.83798 -314.83798 1929000 -9128.9685 -9128.9685 -9276.7738 -9276.7738 285.93936 285.93936 95647.323 95647.323 -649.22466 -649.22466 Loop time of 19.3754 on 1 procs for 1000 steps with 4000 atoms Performance: 4.459 ns/day, 5.382 hours/ns, 51.612 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.159 | 19.159 | 19.159 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04428 | 0.04428 | 0.04428 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15315 | 0.15315 | 0.15315 | 0.0 | 0.79 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547314 ave 547314 max 547314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547314 Ave neighs/atom = 136.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126350365613, Press = 0.531947085672941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1929000 -9128.9685 -9128.9685 -9276.7738 -9276.7738 285.93936 285.93936 95647.323 95647.323 -649.22466 -649.22466 1930000 -9127.7278 -9127.7278 -9277.6635 -9277.6635 290.06087 290.06087 95646.751 95646.751 530.80347 530.80347 Loop time of 18.7842 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.218 hours/ns, 53.236 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.57 | 18.57 | 18.57 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044172 | 0.044172 | 0.044172 | 0.0 | 0.24 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15054 | 0.15054 | 0.15054 | 0.0 | 0.80 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547740 ave 547740 max 547740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547740 Ave neighs/atom = 136.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126408735535, Press = 0.534531978220176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1930000 -9127.7278 -9127.7278 -9277.6635 -9277.6635 290.06087 290.06087 95646.751 95646.751 530.80347 530.80347 1931000 -9121.648 -9121.648 -9276.8435 -9276.8435 300.23611 300.23611 95586.955 95586.955 518.05353 518.05353 Loop time of 18.533 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.958 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.322 | 18.322 | 18.322 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043113 | 0.043113 | 0.043113 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14912 | 0.14912 | 0.14912 | 0.0 | 0.80 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547658 ave 547658 max 547658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547658 Ave neighs/atom = 136.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126655027067, Press = 0.536475495007619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1931000 -9121.648 -9121.648 -9276.8435 -9276.8435 300.23611 300.23611 95586.955 95586.955 518.05353 518.05353 1932000 -9127.4417 -9127.4417 -9275.9124 -9275.9124 287.22662 287.22662 95699.017 95699.017 -137.75057 -137.75057 Loop time of 18.3369 on 1 procs for 1000 steps with 4000 atoms Performance: 4.712 ns/day, 5.094 hours/ns, 54.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.126 | 18.126 | 18.126 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043012 | 0.043012 | 0.043012 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14924 | 0.14924 | 0.14924 | 0.0 | 0.81 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547914 ave 547914 max 547914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547914 Ave neighs/atom = 136.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126592580141, Press = 0.548572186393371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1932000 -9127.4417 -9127.4417 -9275.9124 -9275.9124 287.22662 287.22662 95699.017 95699.017 -137.75057 -137.75057 1933000 -9126.6451 -9126.6451 -9277.6928 -9277.6928 292.21195 292.21195 95648.149 95648.149 1438.967 1438.967 Loop time of 18.0936 on 1 procs for 1000 steps with 4000 atoms Performance: 4.775 ns/day, 5.026 hours/ns, 55.268 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.884 | 17.884 | 17.884 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042667 | 0.042667 | 0.042667 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14814 | 0.14814 | 0.14814 | 0.0 | 0.82 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547314 ave 547314 max 547314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547314 Ave neighs/atom = 136.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126876956703, Press = 0.547825403342507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1933000 -9126.6451 -9126.6451 -9277.6928 -9277.6928 292.21195 292.21195 95648.149 95648.149 1438.967 1438.967 1934000 -9124.9531 -9124.9531 -9276.972 -9276.972 294.0909 294.0909 95623.929 95623.929 -1170.6888 -1170.6888 Loop time of 18.6179 on 1 procs for 1000 steps with 4000 atoms Performance: 4.641 ns/day, 5.172 hours/ns, 53.712 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.374 | 18.374 | 18.374 | 0.0 | 98.69 Neigh | 0.031908 | 0.031908 | 0.031908 | 0.0 | 0.17 Comm | 0.043568 | 0.043568 | 0.043568 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.80 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547708 ave 547708 max 547708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547708 Ave neighs/atom = 136.927 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126759784814, Press = 0.54500308641096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1934000 -9124.9531 -9124.9531 -9276.972 -9276.972 294.0909 294.0909 95623.929 95623.929 -1170.6888 -1170.6888 1935000 -9129.0054 -9129.0054 -9280.7269 -9280.7269 293.51549 293.51549 95697.576 95697.576 319.60688 319.60688 Loop time of 18.4702 on 1 procs for 1000 steps with 4000 atoms Performance: 4.678 ns/day, 5.131 hours/ns, 54.141 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.259 | 18.259 | 18.259 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043009 | 0.043009 | 0.043009 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14959 | 0.14959 | 0.14959 | 0.0 | 0.81 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548144 ave 548144 max 548144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548144 Ave neighs/atom = 137.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12685070121, Press = 0.548389158599701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1935000 -9129.0054 -9129.0054 -9280.7269 -9280.7269 293.51549 293.51549 95697.576 95697.576 319.60688 319.60688 1936000 -9124.0335 -9124.0335 -9276.1698 -9276.1698 294.31802 294.31802 95703.458 95703.458 -1654.3433 -1654.3433 Loop time of 18.1276 on 1 procs for 1000 steps with 4000 atoms Performance: 4.766 ns/day, 5.035 hours/ns, 55.164 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.9 | 17.9 | 17.9 | 0.0 | 98.74 Neigh | 0.018128 | 0.018128 | 0.018128 | 0.0 | 0.10 Comm | 0.042966 | 0.042966 | 0.042966 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547688 ave 547688 max 547688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547688 Ave neighs/atom = 136.922 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.125855769327, Press = 0.525184315414977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1936000 -9124.0335 -9124.0335 -9276.1698 -9276.1698 294.31802 294.31802 95703.458 95703.458 -1654.3433 -1654.3433 1937000 -9125.2311 -9125.2311 -9277.844 -9277.844 295.24008 295.24008 95658.618 95658.618 -3246.4883 -3246.4883 Loop time of 19.4622 on 1 procs for 1000 steps with 4000 atoms Performance: 4.439 ns/day, 5.406 hours/ns, 51.382 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.232 | 19.232 | 19.232 | 0.0 | 98.82 Neigh | 0.013192 | 0.013192 | 0.013192 | 0.0 | 0.07 Comm | 0.044904 | 0.044904 | 0.044904 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15288 | 0.15288 | 0.15288 | 0.0 | 0.79 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547640 ave 547640 max 547640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547640 Ave neighs/atom = 136.91 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126565924957, Press = 0.535579731119278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1937000 -9125.2311 -9125.2311 -9277.844 -9277.844 295.24008 295.24008 95658.618 95658.618 -3246.4883 -3246.4883 1938000 -9123.5507 -9123.5507 -9277.6244 -9277.6244 298.06599 298.06599 95650.574 95650.574 949.7445 949.7445 Loop time of 18.7518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.608 ns/day, 5.209 hours/ns, 53.328 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.538 | 18.538 | 18.538 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043722 | 0.043722 | 0.043722 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.80 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547518 ave 547518 max 547518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547518 Ave neighs/atom = 136.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126933977378, Press = 0.536617480063993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1938000 -9123.5507 -9123.5507 -9277.6244 -9277.6244 298.06599 298.06599 95650.574 95650.574 949.7445 949.7445 1939000 -9128.8358 -9128.8358 -9279.5502 -9279.5502 291.56722 291.56722 95578.719 95578.719 1243.377 1243.377 Loop time of 18.7744 on 1 procs for 1000 steps with 4000 atoms Performance: 4.602 ns/day, 5.215 hours/ns, 53.264 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.541 | 18.541 | 18.541 | 0.0 | 98.76 Neigh | 0.019125 | 0.019125 | 0.019125 | 0.0 | 0.10 Comm | 0.044081 | 0.044081 | 0.044081 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15113 | 0.15113 | 0.15113 | 0.0 | 0.80 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547492 ave 547492 max 547492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547492 Ave neighs/atom = 136.873 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127630874644, Press = 0.54292561414927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1939000 -9128.8358 -9128.8358 -9279.5502 -9279.5502 291.56722 291.56722 95578.719 95578.719 1243.377 1243.377 1940000 -9120.0688 -9120.0688 -9274.2348 -9274.2348 298.24462 298.24462 95599.174 95599.174 1204.4125 1204.4125 Loop time of 18.7924 on 1 procs for 1000 steps with 4000 atoms Performance: 4.598 ns/day, 5.220 hours/ns, 53.213 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.578 | 18.578 | 18.578 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043567 | 0.043567 | 0.043567 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15219 | 0.15219 | 0.15219 | 0.0 | 0.81 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548384 ave 548384 max 548384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548384 Ave neighs/atom = 137.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12829797547, Press = 0.548080531258991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1940000 -9120.0688 -9120.0688 -9274.2348 -9274.2348 298.24462 298.24462 95599.174 95599.174 1204.4125 1204.4125 1941000 -9128.2293 -9128.2293 -9277.2084 -9277.2084 288.2103 288.2103 95575.576 95575.576 771.88983 771.88983 Loop time of 18.2595 on 1 procs for 1000 steps with 4000 atoms Performance: 4.732 ns/day, 5.072 hours/ns, 54.766 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.049 | 18.049 | 18.049 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042842 | 0.042842 | 0.042842 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14856 | 0.14856 | 0.14856 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548000 ave 548000 max 548000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548000 Ave neighs/atom = 137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128974799351, Press = 0.527176138176652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1941000 -9128.2293 -9128.2293 -9277.2084 -9277.2084 288.2103 288.2103 95575.576 95575.576 771.88983 771.88983 1942000 -9118.7575 -9118.7575 -9274.6766 -9274.6766 301.63622 301.63622 95690.292 95690.292 -1243.891 -1243.891 Loop time of 18.4166 on 1 procs for 1000 steps with 4000 atoms Performance: 4.691 ns/day, 5.116 hours/ns, 54.299 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.206 | 18.206 | 18.206 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04327 | 0.04327 | 0.04327 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 0.81 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548196 ave 548196 max 548196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548196 Ave neighs/atom = 137.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.129812489439, Press = 0.525985281943176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1942000 -9118.7575 -9118.7575 -9274.6766 -9274.6766 301.63622 301.63622 95690.292 95690.292 -1243.891 -1243.891 1943000 -9128.0124 -9128.0124 -9279.1927 -9279.1927 292.4686 292.4686 95722.041 95722.041 -378.67508 -378.67508 Loop time of 19.1128 on 1 procs for 1000 steps with 4000 atoms Performance: 4.521 ns/day, 5.309 hours/ns, 52.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.898 | 18.898 | 18.898 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044135 | 0.044135 | 0.044135 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.79 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547480 ave 547480 max 547480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547480 Ave neighs/atom = 136.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13022258854, Press = 0.543725445824449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1943000 -9128.0124 -9128.0124 -9279.1927 -9279.1927 292.4686 292.4686 95722.041 95722.041 -378.67508 -378.67508 1944000 -9128.2027 -9128.2027 -9281.0396 -9281.0396 295.67347 295.67347 95721.004 95721.004 470.03126 470.03126 Loop time of 18.7192 on 1 procs for 1000 steps with 4000 atoms Performance: 4.616 ns/day, 5.200 hours/ns, 53.421 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.505 | 18.505 | 18.505 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045325 | 0.045325 | 0.045325 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.80 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547230 ave 547230 max 547230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547230 Ave neighs/atom = 136.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130467421633, Press = 0.526208268062587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1944000 -9128.2027 -9128.2027 -9281.0396 -9281.0396 295.67347 295.67347 95721.004 95721.004 470.03126 470.03126 1945000 -9130.5364 -9130.5364 -9280.3498 -9280.3498 289.82411 289.82411 95675.583 95675.583 3596.3107 3596.3107 Loop time of 19.366 on 1 procs for 1000 steps with 4000 atoms Performance: 4.461 ns/day, 5.379 hours/ns, 51.637 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.15 | 19.15 | 19.15 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044193 | 0.044193 | 0.044193 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15281 | 0.15281 | 0.15281 | 0.0 | 0.79 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547430 ave 547430 max 547430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547430 Ave neighs/atom = 136.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.129576018805, Press = 0.549738702998065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1945000 -9130.5364 -9130.5364 -9280.3498 -9280.3498 289.82411 289.82411 95675.583 95675.583 3596.3107 3596.3107 1946000 -9127.1436 -9127.1436 -9280.061 -9280.061 295.82903 295.82903 95750.885 95750.885 -752.52921 -752.52921 Loop time of 18.4666 on 1 procs for 1000 steps with 4000 atoms Performance: 4.679 ns/day, 5.130 hours/ns, 54.152 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.255 | 18.255 | 18.255 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04337 | 0.04337 | 0.04337 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547466 ave 547466 max 547466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547466 Ave neighs/atom = 136.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.129280312681, Press = 0.522701604161245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1946000 -9127.1436 -9127.1436 -9280.061 -9280.061 295.82903 295.82903 95750.885 95750.885 -752.52921 -752.52921 1947000 -9128.8254 -9128.8254 -9281.8258 -9281.8258 295.98971 295.98971 95722.113 95722.113 -1013.3323 -1013.3323 Loop time of 19.1616 on 1 procs for 1000 steps with 4000 atoms Performance: 4.509 ns/day, 5.323 hours/ns, 52.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.933 | 18.933 | 18.933 | 0.0 | 98.81 Neigh | 0.013372 | 0.013372 | 0.013372 | 0.0 | 0.07 Comm | 0.044338 | 0.044338 | 0.044338 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15196 | 0.15196 | 0.15196 | 0.0 | 0.79 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547812 ave 547812 max 547812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547812 Ave neighs/atom = 136.953 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.129133812938, Press = 0.522024121111289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1947000 -9128.8254 -9128.8254 -9281.8258 -9281.8258 295.98971 295.98971 95722.113 95722.113 -1013.3323 -1013.3323 1948000 -9128.9586 -9128.9586 -9281.7068 -9281.7068 295.50183 295.50183 95657.262 95657.262 -1208.3065 -1208.3065 Loop time of 18.6167 on 1 procs for 1000 steps with 4000 atoms Performance: 4.641 ns/day, 5.171 hours/ns, 53.715 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.404 | 18.404 | 18.404 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043279 | 0.043279 | 0.043279 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.81 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547362 ave 547362 max 547362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547362 Ave neighs/atom = 136.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.129633714084, Press = 0.509273438295527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1948000 -9128.9586 -9128.9586 -9281.7068 -9281.7068 295.50183 295.50183 95657.262 95657.262 -1208.3065 -1208.3065 1949000 -9128.0976 -9128.0976 -9280.1706 -9280.1706 294.19549 294.19549 95635.153 95635.153 3646.2121 3646.2121 Loop time of 18.5852 on 1 procs for 1000 steps with 4000 atoms Performance: 4.649 ns/day, 5.163 hours/ns, 53.806 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.372 | 18.372 | 18.372 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043527 | 0.043527 | 0.043527 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15115 | 0.15115 | 0.15115 | 0.0 | 0.81 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547602 ave 547602 max 547602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547602 Ave neighs/atom = 136.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13016181164, Press = 0.541494434262291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1949000 -9128.0976 -9128.0976 -9280.1706 -9280.1706 294.19549 294.19549 95635.153 95635.153 3646.2121 3646.2121 1950000 -9129.8507 -9129.8507 -9279.5239 -9279.5239 289.55307 289.55307 95649.163 95649.163 1530.3689 1530.3689 Loop time of 18.8788 on 1 procs for 1000 steps with 4000 atoms Performance: 4.577 ns/day, 5.244 hours/ns, 52.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.665 | 18.665 | 18.665 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043977 | 0.043977 | 0.043977 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1512 | 0.1512 | 0.1512 | 0.0 | 0.80 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547800 ave 547800 max 547800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547800 Ave neighs/atom = 136.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130270698902, Press = 0.53907787348657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1950000 -9129.8507 -9129.8507 -9279.5239 -9279.5239 289.55307 289.55307 95649.163 95649.163 1530.3689 1530.3689 1951000 -9124.8879 -9124.8879 -9277.7233 -9277.7233 295.67042 295.67042 95679.961 95679.961 -656.11876 -656.11876 Loop time of 18.3902 on 1 procs for 1000 steps with 4000 atoms Performance: 4.698 ns/day, 5.108 hours/ns, 54.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.179 | 18.179 | 18.179 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04327 | 0.04327 | 0.04327 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.81 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547692 ave 547692 max 547692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547692 Ave neighs/atom = 136.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130459835476, Press = 0.545418466530036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1951000 -9124.8879 -9124.8879 -9277.7233 -9277.7233 295.67042 295.67042 95679.961 95679.961 -656.11876 -656.11876 1952000 -9131.2553 -9131.2553 -9281.9519 -9281.9519 291.53274 291.53274 95703.038 95703.038 430.80853 430.80853 Loop time of 18.3506 on 1 procs for 1000 steps with 4000 atoms Performance: 4.708 ns/day, 5.097 hours/ns, 54.494 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.14 | 18.14 | 18.14 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042999 | 0.042999 | 0.042999 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.81 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547516 ave 547516 max 547516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547516 Ave neighs/atom = 136.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130408842126, Press = 0.532907026479112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1952000 -9131.2553 -9131.2553 -9281.9519 -9281.9519 291.53274 291.53274 95703.038 95703.038 430.80853 430.80853 1953000 -9128.9688 -9128.9688 -9278.9731 -9278.9731 290.19346 290.19346 95688.4 95688.4 803.15893 803.15893 Loop time of 18.1535 on 1 procs for 1000 steps with 4000 atoms Performance: 4.759 ns/day, 5.043 hours/ns, 55.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.943 | 17.943 | 17.943 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043339 | 0.043339 | 0.043339 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14889 | 0.14889 | 0.14889 | 0.0 | 0.82 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547406 ave 547406 max 547406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547406 Ave neighs/atom = 136.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13059588643, Press = 0.531325144950902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1953000 -9128.9688 -9128.9688 -9278.9731 -9278.9731 290.19346 290.19346 95688.4 95688.4 803.15893 803.15893 1954000 -9132.935 -9132.935 -9285.116 -9285.116 294.4043 294.4043 95592.031 95592.031 2218.0995 2218.0995 Loop time of 18.5645 on 1 procs for 1000 steps with 4000 atoms Performance: 4.654 ns/day, 5.157 hours/ns, 53.866 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.351 | 18.351 | 18.351 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043318 | 0.043318 | 0.043318 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15095 | 0.15095 | 0.15095 | 0.0 | 0.81 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547576 ave 547576 max 547576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547576 Ave neighs/atom = 136.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130604893518, Press = 0.541979319676541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1954000 -9132.935 -9132.935 -9285.116 -9285.116 294.4043 294.4043 95592.031 95592.031 2218.0995 2218.0995 1955000 -9128.9982 -9128.9982 -9281.9874 -9281.9874 295.96794 295.96794 95773.992 95773.992 -1587.0008 -1587.0008 Loop time of 18.8603 on 1 procs for 1000 steps with 4000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.021 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.646 | 18.646 | 18.646 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04398 | 0.04398 | 0.04398 | 0.0 | 0.23 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.15139 | 0.15139 | 0.15139 | 0.0 | 0.80 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548248 ave 548248 max 548248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548248 Ave neighs/atom = 137.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130601245811, Press = 0.531208345561276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1955000 -9128.9982 -9128.9982 -9281.9874 -9281.9874 295.96794 295.96794 95773.992 95773.992 -1587.0008 -1587.0008 1956000 -9131.8206 -9131.8206 -9280.9418 -9280.9418 288.48514 288.48514 95647.751 95647.751 517.74522 517.74522 Loop time of 18.4218 on 1 procs for 1000 steps with 4000 atoms Performance: 4.690 ns/day, 5.117 hours/ns, 54.284 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.21 | 18.21 | 18.21 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043334 | 0.043334 | 0.043334 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14959 | 0.14959 | 0.14959 | 0.0 | 0.81 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546906 ave 546906 max 546906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546906 Ave neighs/atom = 136.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131032966504, Press = 0.537218022796822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1956000 -9131.8206 -9131.8206 -9280.9418 -9280.9418 288.48514 288.48514 95647.751 95647.751 517.74522 517.74522 1957000 -9128.4677 -9128.4677 -9280.3799 -9280.3799 293.88437 293.88437 95700.945 95700.945 -285.70978 -285.70978 Loop time of 18.6839 on 1 procs for 1000 steps with 4000 atoms Performance: 4.624 ns/day, 5.190 hours/ns, 53.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.471 | 18.471 | 18.471 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043512 | 0.043512 | 0.043512 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.81 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547540 ave 547540 max 547540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547540 Ave neighs/atom = 136.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131643402149, Press = 0.529799337441605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1957000 -9128.4677 -9128.4677 -9280.3799 -9280.3799 293.88437 293.88437 95700.945 95700.945 -285.70978 -285.70978 1958000 -9124.7352 -9124.7352 -9278.4423 -9278.4423 297.35698 297.35698 95721.176 95721.176 -1815.7082 -1815.7082 Loop time of 18.7136 on 1 procs for 1000 steps with 4000 atoms Performance: 4.617 ns/day, 5.198 hours/ns, 53.437 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.501 | 18.501 | 18.501 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043234 | 0.043234 | 0.043234 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15089 | 0.15089 | 0.15089 | 0.0 | 0.81 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547212 ave 547212 max 547212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547212 Ave neighs/atom = 136.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131792943768, Press = 0.526995176692082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1958000 -9124.7352 -9124.7352 -9278.4423 -9278.4423 297.35698 297.35698 95721.176 95721.176 -1815.7082 -1815.7082 1959000 -9131.2015 -9131.2015 -9284.7647 -9284.7647 297.07851 297.07851 95633.483 95633.483 208.94699 208.94699 Loop time of 18.2495 on 1 procs for 1000 steps with 4000 atoms Performance: 4.734 ns/day, 5.069 hours/ns, 54.796 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.039 | 18.039 | 18.039 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043088 | 0.043088 | 0.043088 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14912 | 0.14912 | 0.14912 | 0.0 | 0.82 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547116 ave 547116 max 547116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547116 Ave neighs/atom = 136.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132482318509, Press = 0.521090418393734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1959000 -9131.2015 -9131.2015 -9284.7647 -9284.7647 297.07851 297.07851 95633.483 95633.483 208.94699 208.94699 1960000 -9124.6353 -9124.6353 -9279.4613 -9279.4613 299.52136 299.52136 95646.319 95646.319 -451.74132 -451.74132 Loop time of 17.7697 on 1 procs for 1000 steps with 4000 atoms Performance: 4.862 ns/day, 4.936 hours/ns, 56.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.562 | 17.562 | 17.562 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042279 | 0.042279 | 0.042279 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14699 | 0.14699 | 0.14699 | 0.0 | 0.83 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547594 ave 547594 max 547594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547594 Ave neighs/atom = 136.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133471349604, Press = 0.53565529078383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1960000 -9124.6353 -9124.6353 -9279.4613 -9279.4613 299.52136 299.52136 95646.319 95646.319 -451.74132 -451.74132 1961000 -9129.3306 -9129.3306 -9279.6556 -9279.6556 290.81394 290.81394 95814.57 95814.57 -2904.0332 -2904.0332 Loop time of 18.3545 on 1 procs for 1000 steps with 4000 atoms Performance: 4.707 ns/day, 5.098 hours/ns, 54.483 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.143 | 18.143 | 18.143 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042922 | 0.042922 | 0.042922 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14945 | 0.14945 | 0.14945 | 0.0 | 0.81 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547586 ave 547586 max 547586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547586 Ave neighs/atom = 136.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13397961647, Press = 0.540906298102013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1961000 -9129.3306 -9129.3306 -9279.6556 -9279.6556 290.81394 290.81394 95814.57 95814.57 -2904.0332 -2904.0332 1962000 -9132.6348 -9132.6348 -9282.6508 -9282.6508 290.21618 290.21618 95780.355 95780.355 -1949.7996 -1949.7996 Loop time of 19.0857 on 1 procs for 1000 steps with 4000 atoms Performance: 4.527 ns/day, 5.302 hours/ns, 52.395 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.87 | 18.87 | 18.87 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043905 | 0.043905 | 0.043905 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15212 | 0.15212 | 0.15212 | 0.0 | 0.80 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546650 ave 546650 max 546650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546650 Ave neighs/atom = 136.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134926568021, Press = 0.541462010335746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1962000 -9132.6348 -9132.6348 -9282.6508 -9282.6508 290.21618 290.21618 95780.355 95780.355 -1949.7996 -1949.7996 1963000 -9129.8294 -9129.8294 -9280.9522 -9280.9522 292.35732 292.35732 95669.613 95669.613 -242.48155 -242.48155 Loop time of 18.0338 on 1 procs for 1000 steps with 4000 atoms Performance: 4.791 ns/day, 5.009 hours/ns, 55.451 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.825 | 17.825 | 17.825 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042739 | 0.042739 | 0.042739 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14775 | 0.14775 | 0.14775 | 0.0 | 0.82 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546766 ave 546766 max 546766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546766 Ave neighs/atom = 136.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13467261749, Press = 0.519961096431512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1963000 -9129.8294 -9129.8294 -9280.9522 -9280.9522 292.35732 292.35732 95669.613 95669.613 -242.48155 -242.48155 1964000 -9131.8717 -9131.8717 -9281.5679 -9281.5679 289.59747 289.59747 95657.594 95657.594 774.00175 774.00175 Loop time of 18.9414 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.727 | 18.727 | 18.727 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044064 | 0.044064 | 0.044064 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15101 | 0.15101 | 0.15101 | 0.0 | 0.80 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547482 ave 547482 max 547482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547482 Ave neighs/atom = 136.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134314110414, Press = 0.527317513376809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1964000 -9131.8717 -9131.8717 -9281.5679 -9281.5679 289.59747 289.59747 95657.594 95657.594 774.00175 774.00175 1965000 -9134.2427 -9134.2427 -9281.1579 -9281.1579 284.21749 284.21749 95665.022 95665.022 9.6737064 9.6737064 Loop time of 16.0518 on 1 procs for 1000 steps with 4000 atoms Performance: 5.383 ns/day, 4.459 hours/ns, 62.298 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.852 | 15.852 | 15.852 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040347 | 0.040347 | 0.040347 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14138 | 0.14138 | 0.14138 | 0.0 | 0.88 Other | | 0.01758 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547466 ave 547466 max 547466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547466 Ave neighs/atom = 136.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134347182738, Press = 0.537001918062469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1965000 -9134.2427 -9134.2427 -9281.1579 -9281.1579 284.21749 284.21749 95665.022 95665.022 9.6737064 9.6737064 1966000 -9128.2447 -9128.2447 -9280.3954 -9280.3954 294.34586 294.34586 95631.21 95631.21 2680.6811 2680.6811 Loop time of 17.0449 on 1 procs for 1000 steps with 4000 atoms Performance: 5.069 ns/day, 4.735 hours/ns, 58.669 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.839 | 16.839 | 16.839 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041545 | 0.041545 | 0.041545 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14596 | 0.14596 | 0.14596 | 0.0 | 0.86 Other | | 0.01806 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547618 ave 547618 max 547618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547618 Ave neighs/atom = 136.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133963534028, Press = 0.527870946842053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1966000 -9128.2447 -9128.2447 -9280.3954 -9280.3954 294.34586 294.34586 95631.21 95631.21 2680.6811 2680.6811 1967000 -9133.1446 -9133.1446 -9283.7943 -9283.7943 291.44207 291.44207 95773.46 95773.46 -3259.4593 -3259.4593 Loop time of 16.5152 on 1 procs for 1000 steps with 4000 atoms Performance: 5.232 ns/day, 4.588 hours/ns, 60.550 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.313 | 16.313 | 16.313 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040502 | 0.040502 | 0.040502 | 0.0 | 0.25 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14353 | 0.14353 | 0.14353 | 0.0 | 0.87 Other | | 0.01786 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547604 ave 547604 max 547604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547604 Ave neighs/atom = 136.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133294980197, Press = 0.523175302463313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1967000 -9133.1446 -9133.1446 -9283.7943 -9283.7943 291.44207 291.44207 95773.46 95773.46 -3259.4593 -3259.4593 1968000 -9126.0202 -9126.0202 -9279.278 -9279.278 296.48755 296.48755 95662.724 95662.724 1041.601 1041.601 Loop time of 23.0609 on 1 procs for 1000 steps with 4000 atoms Performance: 3.747 ns/day, 6.406 hours/ns, 43.363 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.822 | 22.822 | 22.822 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049285 | 0.049285 | 0.049285 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16768 | 0.16768 | 0.16768 | 0.0 | 0.73 Other | | 0.02202 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547064 ave 547064 max 547064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547064 Ave neighs/atom = 136.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133890349976, Press = 0.522792450455332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1968000 -9126.0202 -9126.0202 -9279.278 -9279.278 296.48755 296.48755 95662.724 95662.724 1041.601 1041.601 1969000 -9135.0443 -9135.0443 -9284.7588 -9284.7588 289.63297 289.63297 95688.407 95688.407 879.60008 879.60008 Loop time of 21.6444 on 1 procs for 1000 steps with 4000 atoms Performance: 3.992 ns/day, 6.012 hours/ns, 46.201 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.394 | 21.394 | 21.394 | 0.0 | 98.84 Neigh | 0.014047 | 0.014047 | 0.014047 | 0.0 | 0.06 Comm | 0.049552 | 0.049552 | 0.049552 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1653 | 0.1653 | 0.1653 | 0.0 | 0.76 Other | | 0.0212 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547634 ave 547634 max 547634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547634 Ave neighs/atom = 136.909 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133518836048, Press = 0.536304263134175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1969000 -9135.0443 -9135.0443 -9284.7588 -9284.7588 289.63297 289.63297 95688.407 95688.407 879.60008 879.60008 1970000 -9125.5963 -9125.5963 -9282.6276 -9282.6276 303.7878 303.7878 95744.17 95744.17 -614.8274 -614.8274 Loop time of 19.4748 on 1 procs for 1000 steps with 4000 atoms Performance: 4.436 ns/day, 5.410 hours/ns, 51.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.25 | 19.25 | 19.25 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04584 | 0.04584 | 0.04584 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15863 | 0.15863 | 0.15863 | 0.0 | 0.81 Other | | 0.02025 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547230 ave 547230 max 547230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547230 Ave neighs/atom = 136.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13387243532, Press = 0.546316084405422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1970000 -9125.5963 -9125.5963 -9282.6276 -9282.6276 303.7878 303.7878 95744.17 95744.17 -614.8274 -614.8274 1971000 -9131.6551 -9131.6551 -9284.6697 -9284.6697 296.01721 296.01721 95713.556 95713.556 -862.23891 -862.23891 Loop time of 18.9581 on 1 procs for 1000 steps with 4000 atoms Performance: 4.557 ns/day, 5.266 hours/ns, 52.748 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.736 | 18.736 | 18.736 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045718 | 0.045718 | 0.045718 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15619 | 0.15619 | 0.15619 | 0.0 | 0.82 Other | | 0.01997 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546990 ave 546990 max 546990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546990 Ave neighs/atom = 136.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134771535025, Press = 0.533476854925866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1971000 -9131.6551 -9131.6551 -9284.6697 -9284.6697 296.01721 296.01721 95713.556 95713.556 -862.23891 -862.23891 1972000 -9128.8317 -9128.8317 -9279.7062 -9279.7062 291.87689 291.87689 95753.947 95753.947 -104.20071 -104.20071 Loop time of 19.2696 on 1 procs for 1000 steps with 4000 atoms Performance: 4.484 ns/day, 5.353 hours/ns, 51.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.043 | 19.043 | 19.043 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046516 | 0.046516 | 0.046516 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15956 | 0.15956 | 0.15956 | 0.0 | 0.83 Other | | 0.02037 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547318 ave 547318 max 547318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547318 Ave neighs/atom = 136.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135150689299, Press = 0.521740183523463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1972000 -9128.8317 -9128.8317 -9279.7062 -9279.7062 291.87689 291.87689 95753.947 95753.947 -104.20071 -104.20071 1973000 -9128.4359 -9128.4359 -9284.427 -9284.427 301.77536 301.77536 95721.304 95721.304 373.13104 373.13104 Loop time of 19.7132 on 1 procs for 1000 steps with 4000 atoms Performance: 4.383 ns/day, 5.476 hours/ns, 50.727 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.484 | 19.484 | 19.484 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046876 | 0.046876 | 0.046876 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16192 | 0.16192 | 0.16192 | 0.0 | 0.82 Other | | 0.02075 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546936 ave 546936 max 546936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546936 Ave neighs/atom = 136.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134728943485, Press = 0.532239241678966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1973000 -9128.4359 -9128.4359 -9284.427 -9284.427 301.77536 301.77536 95721.304 95721.304 373.13104 373.13104 1974000 -9135.8333 -9135.8333 -9285.564 -9285.564 289.66415 289.66415 95696.981 95696.981 -1100.3451 -1100.3451 Loop time of 19.1751 on 1 procs for 1000 steps with 4000 atoms Performance: 4.506 ns/day, 5.326 hours/ns, 52.151 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.932 | 18.932 | 18.932 | 0.0 | 98.73 Neigh | 0.020724 | 0.020724 | 0.020724 | 0.0 | 0.11 Comm | 0.045737 | 0.045737 | 0.045737 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15672 | 0.15672 | 0.15672 | 0.0 | 0.82 Other | | 0.01993 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547396 ave 547396 max 547396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547396 Ave neighs/atom = 136.849 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133725367595, Press = 0.526146920651345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1974000 -9135.8333 -9135.8333 -9285.564 -9285.564 289.66415 289.66415 95696.981 95696.981 -1100.3451 -1100.3451 1975000 -9133.9571 -9133.9571 -9284.6441 -9284.6441 291.51419 291.51419 95758.627 95758.627 -1040.7128 -1040.7128 Loop time of 19.0055 on 1 procs for 1000 steps with 4000 atoms Performance: 4.546 ns/day, 5.279 hours/ns, 52.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.782 | 18.782 | 18.782 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045748 | 0.045748 | 0.045748 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15722 | 0.15722 | 0.15722 | 0.0 | 0.83 Other | | 0.0201 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547124 ave 547124 max 547124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547124 Ave neighs/atom = 136.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133477838258, Press = 0.521455844490623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1975000 -9133.9571 -9133.9571 -9284.6441 -9284.6441 291.51419 291.51419 95758.627 95758.627 -1040.7128 -1040.7128 1976000 -9131.2909 -9131.2909 -9284.6286 -9284.6286 296.64227 296.64227 95621.463 95621.463 2028.7308 2028.7308 Loop time of 19.2955 on 1 procs for 1000 steps with 4000 atoms Performance: 4.478 ns/day, 5.360 hours/ns, 51.826 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.072 | 19.072 | 19.072 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046006 | 0.046006 | 0.046006 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15766 | 0.15766 | 0.15766 | 0.0 | 0.82 Other | | 0.01994 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546980 ave 546980 max 546980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546980 Ave neighs/atom = 136.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134579185658, Press = 0.531347011997569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1976000 -9131.2909 -9131.2909 -9284.6286 -9284.6286 296.64227 296.64227 95621.463 95621.463 2028.7308 2028.7308 1977000 -9135.8517 -9135.8517 -9286.2078 -9286.2078 290.87398 290.87398 95618.518 95618.518 1171.6889 1171.6889 Loop time of 20.1034 on 1 procs for 1000 steps with 4000 atoms Performance: 4.298 ns/day, 5.584 hours/ns, 49.743 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.872 | 19.872 | 19.872 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047516 | 0.047516 | 0.047516 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16313 | 0.16313 | 0.16313 | 0.0 | 0.81 Other | | 0.0207 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547864 ave 547864 max 547864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547864 Ave neighs/atom = 136.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13483343013, Press = 0.536328136815929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1977000 -9135.8517 -9135.8517 -9286.2078 -9286.2078 290.87398 290.87398 95618.518 95618.518 1171.6889 1171.6889 1978000 -9130.7917 -9130.7917 -9281.0827 -9281.0827 290.74819 290.74819 95716.563 95716.563 204.20018 204.20018 Loop time of 20.0515 on 1 procs for 1000 steps with 4000 atoms Performance: 4.309 ns/day, 5.570 hours/ns, 49.872 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.821 | 19.821 | 19.821 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047126 | 0.047126 | 0.047126 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16214 | 0.16214 | 0.16214 | 0.0 | 0.81 Other | | 0.02078 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547922 ave 547922 max 547922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547922 Ave neighs/atom = 136.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134164560039, Press = 0.5198841351299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1978000 -9130.7917 -9130.7917 -9281.0827 -9281.0827 290.74819 290.74819 95716.563 95716.563 204.20018 204.20018 1979000 -9132.9208 -9132.9208 -9285.5499 -9285.5499 295.27136 295.27136 95628.82 95628.82 2110.8405 2110.8405 Loop time of 20.573 on 1 procs for 1000 steps with 4000 atoms Performance: 4.200 ns/day, 5.715 hours/ns, 48.607 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.339 | 20.339 | 20.339 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048476 | 0.048476 | 0.048476 | 0.0 | 0.24 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.16431 | 0.16431 | 0.16431 | 0.0 | 0.80 Other | | 0.02085 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547148 ave 547148 max 547148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547148 Ave neighs/atom = 136.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134248859681, Press = 0.520539660853733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1979000 -9132.9208 -9132.9208 -9285.5499 -9285.5499 295.27136 295.27136 95628.82 95628.82 2110.8405 2110.8405 1980000 -9132.5608 -9132.5608 -9284.0263 -9284.0263 293.02036 293.02036 95690.97 95690.97 -1788.1229 -1788.1229 Loop time of 19.6875 on 1 procs for 1000 steps with 4000 atoms Performance: 4.389 ns/day, 5.469 hours/ns, 50.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.459 | 19.459 | 19.459 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046911 | 0.046911 | 0.046911 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16071 | 0.16071 | 0.16071 | 0.0 | 0.82 Other | | 0.02072 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547724 ave 547724 max 547724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547724 Ave neighs/atom = 136.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133835148726, Press = 0.522926923378082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1980000 -9132.5608 -9132.5608 -9284.0263 -9284.0263 293.02036 293.02036 95690.97 95690.97 -1788.1229 -1788.1229 1981000 -9137.3903 -9137.3903 -9287.9127 -9287.9127 291.19582 291.19582 95698.485 95698.485 -1128.6339 -1128.6339 Loop time of 20.2528 on 1 procs for 1000 steps with 4000 atoms Performance: 4.266 ns/day, 5.626 hours/ns, 49.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.021 | 20.021 | 20.021 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047698 | 0.047698 | 0.047698 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16274 | 0.16274 | 0.16274 | 0.0 | 0.80 Other | | 0.02087 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547334 ave 547334 max 547334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547334 Ave neighs/atom = 136.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13291319674, Press = 0.529695956993194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1981000 -9137.3903 -9137.3903 -9287.9127 -9287.9127 291.19582 291.19582 95698.485 95698.485 -1128.6339 -1128.6339 1982000 -9134.11 -9134.11 -9286.248 -9286.248 294.3211 294.3211 95753.683 95753.683 1575.6497 1575.6497 Loop time of 20.2371 on 1 procs for 1000 steps with 4000 atoms Performance: 4.269 ns/day, 5.621 hours/ns, 49.414 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.006 | 20.006 | 20.006 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047794 | 0.047794 | 0.047794 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16238 | 0.16238 | 0.16238 | 0.0 | 0.80 Other | | 0.02132 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547414 ave 547414 max 547414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547414 Ave neighs/atom = 136.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133177917658, Press = 0.513476525773262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1982000 -9134.11 -9134.11 -9286.248 -9286.248 294.3211 294.3211 95753.683 95753.683 1575.6497 1575.6497 1983000 -9135.2995 -9135.2995 -9286.019 -9286.019 291.57723 291.57723 95657.984 95657.984 559.8471 559.8471 Loop time of 20.0551 on 1 procs for 1000 steps with 4000 atoms Performance: 4.308 ns/day, 5.571 hours/ns, 49.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.811 | 19.811 | 19.811 | 0.0 | 98.78 Neigh | 0.018666 | 0.018666 | 0.018666 | 0.0 | 0.09 Comm | 0.046711 | 0.046711 | 0.046711 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15861 | 0.15861 | 0.15861 | 0.0 | 0.79 Other | | 0.02045 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547386 ave 547386 max 547386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547386 Ave neighs/atom = 136.846 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133784120388, Press = 0.542457583024032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1983000 -9135.2995 -9135.2995 -9286.019 -9286.019 291.57723 291.57723 95657.984 95657.984 559.8471 559.8471 1984000 -9123.7557 -9123.7557 -9279.6066 -9279.6066 301.50414 301.50414 95728.987 95728.987 -2102.8986 -2102.8986 Loop time of 18.0095 on 1 procs for 1000 steps with 4000 atoms Performance: 4.797 ns/day, 5.003 hours/ns, 55.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.797 | 17.797 | 17.797 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04391 | 0.04391 | 0.04391 | 0.0 | 0.24 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.14931 | 0.14931 | 0.14931 | 0.0 | 0.83 Other | | 0.01907 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547354 ave 547354 max 547354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547354 Ave neighs/atom = 136.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134286099287, Press = 0.521039149326259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1984000 -9123.7557 -9123.7557 -9279.6066 -9279.6066 301.50414 301.50414 95728.987 95728.987 -2102.8986 -2102.8986 1985000 -9134.4931 -9134.4931 -9286.962 -9286.962 294.96143 294.96143 95675.77 95675.77 -669.43812 -669.43812 Loop time of 19.3443 on 1 procs for 1000 steps with 4000 atoms Performance: 4.466 ns/day, 5.373 hours/ns, 51.695 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.123 | 19.123 | 19.123 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045578 | 0.045578 | 0.045578 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15498 | 0.15498 | 0.15498 | 0.0 | 0.80 Other | | 0.02037 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547224 ave 547224 max 547224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547224 Ave neighs/atom = 136.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135016911516, Press = 0.518447284612984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1985000 -9134.4931 -9134.4931 -9286.962 -9286.962 294.96143 294.96143 95675.77 95675.77 -669.43812 -669.43812 1986000 -9128.4084 -9128.4084 -9281.5516 -9281.5516 296.2658 296.2658 95721.775 95721.775 2770.9189 2770.9189 Loop time of 18.6675 on 1 procs for 1000 steps with 4000 atoms Performance: 4.628 ns/day, 5.185 hours/ns, 53.569 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.449 | 18.449 | 18.449 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045313 | 0.045313 | 0.045313 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15286 | 0.15286 | 0.15286 | 0.0 | 0.82 Other | | 0.01993 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547594 ave 547594 max 547594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547594 Ave neighs/atom = 136.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135381928516, Press = 0.540506138643055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1986000 -9128.4084 -9128.4084 -9281.5516 -9281.5516 296.2658 296.2658 95721.775 95721.775 2770.9189 2770.9189 1987000 -9134.6427 -9134.6427 -9286.9751 -9286.9751 294.69749 294.69749 95830.84 95830.84 -2614.8342 -2614.8342 Loop time of 18.7662 on 1 procs for 1000 steps with 4000 atoms Performance: 4.604 ns/day, 5.213 hours/ns, 53.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.549 | 18.549 | 18.549 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044811 | 0.044811 | 0.044811 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15292 | 0.15292 | 0.15292 | 0.0 | 0.81 Other | | 0.0199 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547394 ave 547394 max 547394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547394 Ave neighs/atom = 136.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135895779154, Press = 0.546659849971372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1987000 -9134.6427 -9134.6427 -9286.9751 -9286.9751 294.69749 294.69749 95830.84 95830.84 -2614.8342 -2614.8342 1988000 -9131.474 -9131.474 -9284.9446 -9284.9446 296.89921 296.89921 95692.05 95692.05 218.03436 218.03436 Loop time of 19.0798 on 1 procs for 1000 steps with 4000 atoms Performance: 4.528 ns/day, 5.300 hours/ns, 52.412 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.861 | 18.861 | 18.861 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045384 | 0.045384 | 0.045384 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15357 | 0.15357 | 0.15357 | 0.0 | 0.80 Other | | 0.0199 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546224 ave 546224 max 546224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546224 Ave neighs/atom = 136.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13685284662, Press = 0.523477755602055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1988000 -9131.474 -9131.474 -9284.9446 -9284.9446 296.89921 296.89921 95692.05 95692.05 218.03436 218.03436 1989000 -9132.5665 -9132.5665 -9288.0311 -9288.0311 300.75676 300.75676 95693.618 95693.618 1265.5218 1265.5218 Loop time of 16.9389 on 1 procs for 1000 steps with 4000 atoms Performance: 5.101 ns/day, 4.705 hours/ns, 59.036 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.73 | 16.73 | 16.73 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042814 | 0.042814 | 0.042814 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14727 | 0.14727 | 0.14727 | 0.0 | 0.87 Other | | 0.01886 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547476 ave 547476 max 547476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547476 Ave neighs/atom = 136.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13731626001, Press = 0.532342425827549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1989000 -9132.5665 -9132.5665 -9288.0311 -9288.0311 300.75676 300.75676 95693.618 95693.618 1265.5218 1265.5218 1990000 -9135.023 -9135.023 -9285.8807 -9285.8807 291.84437 291.84437 95790.252 95790.252 1728.2694 1728.2694 Loop time of 16.4077 on 1 procs for 1000 steps with 4000 atoms Performance: 5.266 ns/day, 4.558 hours/ns, 60.947 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.203 | 16.203 | 16.203 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04175 | 0.04175 | 0.04175 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14486 | 0.14486 | 0.14486 | 0.0 | 0.88 Other | | 0.01849 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547218 ave 547218 max 547218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547218 Ave neighs/atom = 136.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137933129468, Press = 0.530693819045653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1990000 -9135.023 -9135.023 -9285.8807 -9285.8807 291.84437 291.84437 95790.252 95790.252 1728.2694 1728.2694 1991000 -9129.8739 -9129.8739 -9283.2917 -9283.2917 296.79715 296.79715 95791.604 95791.604 -434.39429 -434.39429 Loop time of 16.1499 on 1 procs for 1000 steps with 4000 atoms Performance: 5.350 ns/day, 4.486 hours/ns, 61.920 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.927 | 15.927 | 15.927 | 0.0 | 98.62 Neigh | 0.018419 | 0.018419 | 0.018419 | 0.0 | 0.11 Comm | 0.041562 | 0.041562 | 0.041562 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1443 | 0.1443 | 0.1443 | 0.0 | 0.89 Other | | 0.01841 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547074 ave 547074 max 547074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547074 Ave neighs/atom = 136.768 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13849557203, Press = 0.529372812117143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1991000 -9129.8739 -9129.8739 -9283.2917 -9283.2917 296.79715 296.79715 95791.604 95791.604 -434.39429 -434.39429 1992000 -9136.6228 -9136.6228 -9288.2901 -9288.2901 293.41078 293.41078 95805.422 95805.422 -2000.4528 -2000.4528 Loop time of 17.4925 on 1 procs for 1000 steps with 4000 atoms Performance: 4.939 ns/day, 4.859 hours/ns, 57.167 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.261 | 17.261 | 17.261 | 0.0 | 98.68 Neigh | 0.018887 | 0.018887 | 0.018887 | 0.0 | 0.11 Comm | 0.043476 | 0.043476 | 0.043476 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.86 Other | | 0.01909 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546586 ave 546586 max 546586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546586 Ave neighs/atom = 136.647 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139304873711, Press = 0.518722207356654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1992000 -9136.6228 -9136.6228 -9288.2901 -9288.2901 293.41078 293.41078 95805.422 95805.422 -2000.4528 -2000.4528 1993000 -9131.8815 -9131.8815 -9286.1649 -9286.1649 298.47178 298.47178 95732.203 95732.203 1417.9182 1417.9182 Loop time of 17.785 on 1 procs for 1000 steps with 4000 atoms Performance: 4.858 ns/day, 4.940 hours/ns, 56.227 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.57 | 17.57 | 17.57 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043955 | 0.043955 | 0.043955 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15172 | 0.15172 | 0.15172 | 0.0 | 0.85 Other | | 0.01967 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546850 ave 546850 max 546850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546850 Ave neighs/atom = 136.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139972543172, Press = 0.530906029704154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1993000 -9131.8815 -9131.8815 -9286.1649 -9286.1649 298.47178 298.47178 95732.203 95732.203 1417.9182 1417.9182 1994000 -9138.463 -9138.463 -9285.4244 -9285.4244 284.30685 284.30685 95796.179 95796.179 -426.58578 -426.58578 Loop time of 17.1801 on 1 procs for 1000 steps with 4000 atoms Performance: 5.029 ns/day, 4.772 hours/ns, 58.207 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.955 | 16.955 | 16.955 | 0.0 | 98.69 Neigh | 0.013064 | 0.013064 | 0.013064 | 0.0 | 0.08 Comm | 0.043091 | 0.043091 | 0.043091 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.87 Other | | 0.01927 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547460 ave 547460 max 547460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547460 Ave neighs/atom = 136.865 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.140067587403, Press = 0.53149381442113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1994000 -9138.463 -9138.463 -9285.4244 -9285.4244 284.30685 284.30685 95796.179 95796.179 -426.58578 -426.58578 1995000 -9136.2811 -9136.2811 -9287.9282 -9287.9282 293.37167 293.37167 95829.877 95829.877 -595.08531 -595.08531 Loop time of 16.6056 on 1 procs for 1000 steps with 4000 atoms Performance: 5.203 ns/day, 4.613 hours/ns, 60.220 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.398 | 16.398 | 16.398 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041881 | 0.041881 | 0.041881 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14665 | 0.14665 | 0.14665 | 0.0 | 0.88 Other | | 0.01888 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546934 ave 546934 max 546934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546934 Ave neighs/atom = 136.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.140087518751, Press = 0.523748654575155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1995000 -9136.2811 -9136.2811 -9287.9282 -9287.9282 293.37167 293.37167 95829.877 95829.877 -595.08531 -595.08531 1996000 -9133.9749 -9133.9749 -9285.2902 -9285.2902 292.72972 292.72972 95877.837 95877.837 -3510.7467 -3510.7467 Loop time of 17.3927 on 1 procs for 1000 steps with 4000 atoms Performance: 4.968 ns/day, 4.831 hours/ns, 57.495 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.18 | 17.18 | 17.18 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043551 | 0.043551 | 0.043551 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.86 Other | | 0.01922 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546580 ave 546580 max 546580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546580 Ave neighs/atom = 136.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139280168231, Press = 0.506698198684337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1996000 -9133.9749 -9133.9749 -9285.2902 -9285.2902 292.72972 292.72972 95877.837 95877.837 -3510.7467 -3510.7467 1997000 -9141.1129 -9141.1129 -9291.8491 -9291.8491 291.60941 291.60941 95815.001 95815.001 -790.19397 -790.19397 Loop time of 17.7548 on 1 procs for 1000 steps with 4000 atoms Performance: 4.866 ns/day, 4.932 hours/ns, 56.323 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.54 | 17.54 | 17.54 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043811 | 0.043811 | 0.043811 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.85 Other | | 0.01947 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546212 ave 546212 max 546212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546212 Ave neighs/atom = 136.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138475125443, Press = 0.530425133463064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1997000 -9141.1129 -9141.1129 -9291.8491 -9291.8491 291.60941 291.60941 95815.001 95815.001 -790.19397 -790.19397 1998000 -9134.9273 -9134.9273 -9286.54 -9286.54 293.30503 293.30503 95842.624 95842.624 1395.2432 1395.2432 Loop time of 17.5293 on 1 procs for 1000 steps with 4000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.047 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.316 | 17.316 | 17.316 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043543 | 0.043543 | 0.043543 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15066 | 0.15066 | 0.15066 | 0.0 | 0.86 Other | | 0.01934 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546896 ave 546896 max 546896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546896 Ave neighs/atom = 136.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138283079785, Press = 0.52374762109265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1998000 -9134.9273 -9134.9273 -9286.54 -9286.54 293.30503 293.30503 95842.624 95842.624 1395.2432 1395.2432 1999000 -9134.4697 -9134.4697 -9288.081 -9288.081 297.17137 297.17137 95840.215 95840.215 -205.0496 -205.0496 Loop time of 17.3907 on 1 procs for 1000 steps with 4000 atoms Performance: 4.968 ns/day, 4.831 hours/ns, 57.502 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.178 | 17.178 | 17.178 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043416 | 0.043416 | 0.043416 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.86 Other | | 0.01929 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546616 ave 546616 max 546616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546616 Ave neighs/atom = 136.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137618617895, Press = 0.522017033298745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1999000 -9134.4697 -9134.4697 -9288.081 -9288.081 297.17137 297.17137 95840.215 95840.215 -205.0496 -205.0496 2000000 -9139.2826 -9139.2826 -9286.0093 -9286.0093 283.85267 283.85267 95830.168 95830.168 -85.75975 -85.75975 Loop time of 17.7229 on 1 procs for 1000 steps with 4000 atoms Performance: 4.875 ns/day, 4.923 hours/ns, 56.424 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.508 | 17.508 | 17.508 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043718 | 0.043718 | 0.043718 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1512 | 0.1512 | 0.1512 | 0.0 | 0.85 Other | | 0.01948 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546516 ave 546516 max 546516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546516 Ave neighs/atom = 136.629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137546003026, Press = 0.516961718987845 next a jump SELF top label break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print 'not_converged' file output/vol_T293.15.out not_converged print "LAMMPS calculation completed" LAMMPS calculation completed quit 0